CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109500_p7 (10204)

Formula C₄₂H₆₉N₈O₁₁

MW 862.05

InChIKey MJOXWVYKMFPFPL-ZGORDLCPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 130

Number_Heavy_Atoms 61

Number_Rings 2

Number_Bonds 131

Rotat_Bonds 34

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 19

HB_Donor 10

HB_Acceptor 10

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 19

Lipinski_Violations 3

XLogP3 0

XLogP 0.26

logP 1.9698

PSA 288.89

MR 229.839

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -419.15652

PM7_Total_Energy_ev -10826.45038

PM7_Electronic_Energy_ev -159767.34227

PM7_Dipole_Debye 15.77467

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.265

PM7_LUMO_Energy_ev -3.369

PM7_COSMO_Area_square_ang 694.23

PM7_COSMO_Volue_cubic_ang 1102.32

PM7_Electron_Affinity_ev 3.369

PM7_Ionization_Energy_ev 11.265

PM7_Energy_Gap_ev 7.896

PM7_Global_Hardness_ev 3.948

PM7_Global_Softness_ev 0.25329280648429586

PM7_Chemical_Potential_ev -7.317

PM7_Electronigativity_ev 7.317

PM7_Back_Donation_Energy_ev -0.987

PM7_Electrophilicity_ev 6.7804570668693005

OPENEYE_Name methyl (2~{S})-2-[[(2~{S},3~{S})-2-[[(1~{S},2~{S})-1-[(2~{S},3~{S})-3-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-acetamido-3-hydroxy-propanoyl]amino]-4-methyl-pentanoyl]amino]-4-amino-4-oxo-butanoyl]amino]-2-hydroxy-4-phenyl-butyl]pyrrolidin-1-ium-2-carbonyl]amino]-3-methyl-pentanoyl]amino]-3-methyl-butanoate

SMILES c1ccc(cc1)CC(C(C[NH+]2CCCC2C(=O)NC(C(=O)NC(C(=O)OC)C(C)C)C(C)CC)O)NC(=O)C(CC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C

Canonical_SMILES CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)OC)C(C)C)NC(=O)[C@@H]1CCC[N@H+]1C[C@@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)CO)CC(C)C)CC(=O)N)Cc1ccccc1)O)C

InChI 1/C42H68N8O11/c1-9-25(6)36(41(59)48-35(24(4)5)42(60)61-8)49-40(58)32-16-13-17-50(32)21-33(53)28(19-27-14-11-10-12-15-27)45-38(56)30(20-34(43)54)47-37(55)29(18-23(2)3)46-39(57)31(22-51)44-26(7)52/h10-12,14-15,23-25,28-33,35-36,51,53H,9,13,16-22H2,1-8H3,(H2,43,54)(H,44,52)(H,45,56)(H,46,57)(H,47,55)(H,48,59)(H,49,58)/p+1/fC42H69N8O11/h44-50H,43H2/q+1

InChI_3D 1S/C42H68N8O11/c1-9-25(6)36(41(59)48-35(24(4)5)42(60)61-8)49-40(58)32-16-13-17-50(32)21-33(53)28(19-27-14-11-10-12-15-27)45-38(56)30(20-34(43)54)47-37(55)29(18-23(2)3)46-39(57)31(22-51)44-26(7)52/h10-12,14-15,23-25,28-33,35-36,51,53H,9,13,16-22H2,1-8H3,(H2,43,54)(H,44,52)(H,45,56)(H,46,57)(H,47,55)(H,48,59)(H,49,58)/p+1/t25-,28-,29-,30-,31-,32-,33-,35-,36-/m0/s1

AuxInfo 1/1/N:20,21,22,23,24,25,19,26,29,1,2,3,15,4,5,16,17,30,27,28,31,32,38,39,40,8,6,41,33,36,34,18,42,9,37,35,10,13,11,7,12,14,44,46,50,47,48,49,45,43,59,52,60,53,54,57,55,51,56,58,61/E:(2,3)(4,5)(11,12)(14,15)/F:m/E:m/rA:130cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNNNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;;;s15;s15;s7s16;s8;;;;;;;;s6;s9;s20;;;;s10s30;s11s32;s12;s13s28;s14;s21s22s30;s23s24s37;s25s29s35;s27;s31s41;s17s18s31;s9;s7s35;s8s34;s11s33;s10s36;s12s37;s13s41;d7;d8;d9;d10;d11;d12;d13;d14;s32;s42;s14s26;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s44;s44;s45;s46;s47;s48;s49;s50;s59;s60;s43;/rC:.1038,7.5879,0;-.847,7.8976,0;.3167,6.6108,0;-1.5926,7.2234,0;-.4288,5.9366,0;-1.3873,6.2394,0;2.9108,.2372,0;-8.5563,7.4846,0;-4.5205,1.877,0;-6.098,3.8211,0;-8.4172,5.0944,0;3.5181,-2.0786,0;-3.7079,3.9602,0;3.0279,-3.5026,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-7.8146,8.1553,0;6.6649,-2.3908,0;-5.9561,6.6459,0;-4.5437,6.575,0;.7939,-3.5988,0;.2894,-2.2776,0;5.2476,-.6613,0;4.0435,-4.9056,0;-2.6852,5.0656,0;-5.1913,2.6187,0;5.7521,-1.9824,0;-6.0271,5.2335,0;-.673,2.8406,0;-9.8296,5.1654,0;-6.7688,4.5628,0;-9.0879,5.8361,0;3.9264,-1.1658,0;-4.4496,3.2894,0;2.115,-3.0943,0;-5.2854,5.9043,0;1.2022,-2.6859,0;4.8392,-1.5741,0;-2.0145,4.3239,0;-1.3437,3.5823,0;.5008,1.5426,0;-4.8275,.9253,0;3.0136,-.7575,0;-8.3462,6.5069,0;-7.4395,5.3045,0;-5.1203,4.0311,0;2.5234,-2.1814,0;-2.7562,3.6532,0;3.7208,.8236,0;-9.508,7.7915,0;-3.5428,2.087,0;-6.405,2.8694,0;-8.7241,4.1427,0;4.1045,-2.8887,0;-3.9179,4.9379,0;3.8379,-2.9162,0;-10.5713,4.4946,0;-.602,4.253,0;3.1307,-4.4973,0;.4747,7.9233,0;-.9513,8.3866,0;.7928,6.458,0;-2.068,7.3783,0;-.3224,5.448,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;-7.4792,7.7845,0;-8.15,8.5261,0;-7.4437,8.4907,0;6.4607,-2.8472,0;6.8691,-1.9343,0;7.1213,-2.5949,0;-6.327,6.3106,0;-5.5853,6.9813,0;-6.2915,7.0168,0;-4.8791,6.9458,0;-4.2083,6.2041,0;-4.1728,6.9104,0;1.2503,-3.8029,0;.3375,-3.3946,0;.5897,-4.0552,0;.0852,-2.734,0;.4935,-1.8212,0;-.167,-2.0735,0;4.7911,-.4571,0;5.704,-.8654,0;5.4517,-.2049,0;3.8394,-5.362,0;4.2477,-4.4492,0;4.4999,-5.1098,0;-3.0561,4.7303,0;-3.0206,5.4365,0;-5.5266,2.9895,0;-5.5621,2.2833,0;5.9562,-1.526,0;5.5479,-2.4389,0;-6.3624,5.6044,0;-5.6917,4.8627,0;-1.0438,2.5052,0;-.3021,3.1759,0;-9.4943,4.7945,0;-10.165,5.5362,0;-7.1396,4.2274,0;-9.4233,6.207,0;4.1306,-.7094,0;-4.1142,2.9186,0;1.9109,-3.5507,0;-4.95,5.5334,0;1.4064,-2.2295,0;4.6351,-2.0305,0;-1.6436,4.6593,0;-1.7146,3.2469,0;-4.4921,.5544,0;-5.3163,.8202,0;2.6085,-1.0507,0;-7.8704,6.3534,0;-7.286,5.7803,0;-4.9668,4.507,0;2.2302,-1.7764,0;-2.6512,3.1644,0;-10.4663,4.0058,0;-.1262,4.0995,0;.835,1.9145,0;

Duplicates CHEMBL109500_p7;CHEMBL300050_p7;CHEMBL432614_s0_p7;CHEMBL3349485_p7;CHEMBL3349486_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109500_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109500_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109500_p7.sdf

Formula	C₄₂H₆₉N₈O₁₁
MW	862.05
InChIKey	MJOXWVYKMFPFPL-ZGORDLCPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	130
Number_Heavy_Atoms	61
Number_Rings	2
Number_Bonds	131
Rotat_Bonds	34
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	19
HB_Donor	10
HB_Acceptor	10
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	19
Lipinski_Violations	3
XLogP3	0
XLogP	0.26
logP	1.9698
PSA	288.89
MR	229.839
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-419.15652
PM7_Total_Energy_ev	-10826.45038
PM7_Electronic_Energy_ev	-159767.34227
PM7_Dipole_Debye	15.77467
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.265
PM7_LUMO_Energy_ev	-3.369
PM7_COSMO_Area_square_ang	694.23
PM7_COSMO_Volue_cubic_ang	1102.32
PM7_Electron_Affinity_ev	3.369
PM7_Ionization_Energy_ev	11.265
PM7_Energy_Gap_ev	7.896
PM7_Global_Hardness_ev	3.948
PM7_Global_Softness_ev	0.25329280648429586
PM7_Chemical_Potential_ev	-7.317
PM7_Electronigativity_ev	7.317
PM7_Back_Donation_Energy_ev	-0.987
PM7_Electrophilicity_ev	6.7804570668693005
OPENEYE_Name	methyl (2~{S})-2-[[(2~{S},3~{S})-2-[[(1~{S},2~{S})-1-[(2~{S},3~{S})-3-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-acetamido-3-hydroxy-propanoyl]amino]-4-methyl-pentanoyl]amino]-4-amino-4-oxo-butanoyl]amino]-2-hydroxy-4-phenyl-butyl]pyrrolidin-1-ium-2-carbonyl]amino]-3-methyl-pentanoyl]amino]-3-methyl-butanoate
SMILES	c1ccc(cc1)CC(C(C[NH+]2CCCC2C(=O)NC(C(=O)NC(C(=O)OC)C(C)C)C(C)CC)O)NC(=O)C(CC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C
Canonical_SMILES	CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)OC)C(C)C)NC(=O)[C@@H]1CCC[N@H+]1C[C@@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)CO)CC(C)C)CC(=O)N)Cc1ccccc1)O)C
InChI	1/C42H68N8O11/c1-9-25(6)36(41(59)48-35(24(4)5)42(60)61-8)49-40(58)32-16-13-17-50(32)21-33(53)28(19-27-14-11-10-12-15-27)45-38(56)30(20-34(43)54)47-37(55)29(18-23(2)3)46-39(57)31(22-51)44-26(7)52/h10-12,14-15,23-25,28-33,35-36,51,53H,9,13,16-22H2,1-8H3,(H2,43,54)(H,44,52)(H,45,56)(H,46,57)(H,47,55)(H,48,59)(H,49,58)/p+1/fC42H69N8O11/h44-50H,43H2/q+1
InChI_3D	1S/C42H68N8O11/c1-9-25(6)36(41(59)48-35(24(4)5)42(60)61-8)49-40(58)32-16-13-17-50(32)21-33(53)28(19-27-14-11-10-12-15-27)45-38(56)30(20-34(43)54)47-37(55)29(18-23(2)3)46-39(57)31(22-51)44-26(7)52/h10-12,14-15,23-25,28-33,35-36,51,53H,9,13,16-22H2,1-8H3,(H2,43,54)(H,44,52)(H,45,56)(H,46,57)(H,47,55)(H,48,59)(H,49,58)/p+1/t25-,28-,29-,30-,31-,32-,33-,35-,36-/m0/s1
AuxInfo	1/1/N:20,21,22,23,24,25,19,26,29,1,2,3,15,4,5,16,17,30,27,28,31,32,38,39,40,8,6,41,33,36,34,18,42,9,37,35,10,13,11,7,12,14,44,46,50,47,48,49,45,43,59,52,60,53,54,57,55,51,56,58,61/E:(2,3)(4,5)(11,12)(14,15)/F:m/E:m/rA:130cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNNNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;;;s15;s15;s7s16;s8;;;;;;;;s6;s9;s20;;;;s10s30;s11s32;s12;s13s28;s14;s21s22s30;s23s24s37;s25s29s35;s27;s31s41;s17s18s31;s9;s7s35;s8s34;s11s33;s10s36;s12s37;s13s41;d7;d8;d9;d10;d11;d12;d13;d14;s32;s42;s14s26;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s44;s44;s45;s46;s47;s48;s49;s50;s59;s60;s43;/rC:.1038,7.5879,0;-.847,7.8976,0;.3167,6.6108,0;-1.5926,7.2234,0;-.4288,5.9366,0;-1.3873,6.2394,0;2.9108,.2372,0;-8.5563,7.4846,0;-4.5205,1.877,0;-6.098,3.8211,0;-8.4172,5.0944,0;3.5181,-2.0786,0;-3.7079,3.9602,0;3.0279,-3.5026,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-7.8146,8.1553,0;6.6649,-2.3908,0;-5.9561,6.6459,0;-4.5437,6.575,0;.7939,-3.5988,0;.2894,-2.2776,0;5.2476,-.6613,0;4.0435,-4.9056,0;-2.6852,5.0656,0;-5.1913,2.6187,0;5.7521,-1.9824,0;-6.0271,5.2335,0;-.673,2.8406,0;-9.8296,5.1654,0;-6.7688,4.5628,0;-9.0879,5.8361,0;3.9264,-1.1658,0;-4.4496,3.2894,0;2.115,-3.0943,0;-5.2854,5.9043,0;1.2022,-2.6859,0;4.8392,-1.5741,0;-2.0145,4.3239,0;-1.3437,3.5823,0;.5008,1.5426,0;-4.8275,.9253,0;3.0136,-.7575,0;-8.3462,6.5069,0;-7.4395,5.3045,0;-5.1203,4.0311,0;2.5234,-2.1814,0;-2.7562,3.6532,0;3.7208,.8236,0;-9.508,7.7915,0;-3.5428,2.087,0;-6.405,2.8694,0;-8.7241,4.1427,0;4.1045,-2.8887,0;-3.9179,4.9379,0;3.8379,-2.9162,0;-10.5713,4.4946,0;-.602,4.253,0;3.1307,-4.4973,0;.4747,7.9233,0;-.9513,8.3866,0;.7928,6.458,0;-2.068,7.3783,0;-.3224,5.448,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;-7.4792,7.7845,0;-8.15,8.5261,0;-7.4437,8.4907,0;6.4607,-2.8472,0;6.8691,-1.9343,0;7.1213,-2.5949,0;-6.327,6.3106,0;-5.5853,6.9813,0;-6.2915,7.0168,0;-4.8791,6.9458,0;-4.2083,6.2041,0;-4.1728,6.9104,0;1.2503,-3.8029,0;.3375,-3.3946,0;.5897,-4.0552,0;.0852,-2.734,0;.4935,-1.8212,0;-.167,-2.0735,0;4.7911,-.4571,0;5.704,-.8654,0;5.4517,-.2049,0;3.8394,-5.362,0;4.2477,-4.4492,0;4.4999,-5.1098,0;-3.0561,4.7303,0;-3.0206,5.4365,0;-5.5266,2.9895,0;-5.5621,2.2833,0;5.9562,-1.526,0;5.5479,-2.4389,0;-6.3624,5.6044,0;-5.6917,4.8627,0;-1.0438,2.5052,0;-.3021,3.1759,0;-9.4943,4.7945,0;-10.165,5.5362,0;-7.1396,4.2274,0;-9.4233,6.207,0;4.1306,-.7094,0;-4.1142,2.9186,0;1.9109,-3.5507,0;-4.95,5.5334,0;1.4064,-2.2295,0;4.6351,-2.0305,0;-1.6436,4.6593,0;-1.7146,3.2469,0;-4.4921,.5544,0;-5.3163,.8202,0;2.6085,-1.0507,0;-7.8704,6.3534,0;-7.286,5.7803,0;-4.9668,4.507,0;2.2302,-1.7764,0;-2.6512,3.1644,0;-10.4663,4.0058,0;-.1262,4.0995,0;.835,1.9145,0;
Duplicates	CHEMBL109500_p7;CHEMBL300050_p7;CHEMBL432614_s0_p7;CHEMBL3349485_p7;CHEMBL3349486_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109500_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109500_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109500_p7.sdf