CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111958_p7 (13075)

Formula C₃₉H₅₇N₆O₉

MW 753.91

InChIKey XCAAQMRCLAUNPI-PVXKFKMXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 111

Number_Heavy_Atoms 54

Number_Rings 3

Number_Bonds 113

Rotat_Bonds 27

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 15

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP 2.31

logP 3.9703

PSA 219.69

MR 205.372

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -265.54543

PM7_Total_Energy_ev -9331.53439

PM7_Electronic_Energy_ev -116133.79796

PM7_Dipole_Debye 8.14034

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.356

PM7_LUMO_Energy_ev -2.78

PM7_COSMO_Area_square_ang 707.64

PM7_COSMO_Volue_cubic_ang 962.47

PM7_Electron_Affinity_ev 2.78

PM7_Ionization_Energy_ev 11.356

PM7_Energy_Gap_ev 8.576

PM7_Global_Hardness_ev 4.288

PM7_Global_Softness_ev 0.2332089552238806

PM7_Chemical_Potential_ev -7.068

PM7_Electronigativity_ev 7.068

PM7_Back_Donation_Energy_ev -1.072

PM7_Electrophilicity_ev 5.825166044776119

OPENEYE_Name methyl (2~{S})-2-[[(2~{S},3~{S})-2-[[(1~{S},2~{S})-1-[(2~{R},3~{S})-3-[[(2~{S})-4-amino-2-(benzyloxycarbonylamino)-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)OCc3ccccc3

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)OCc1ccccc1)CC(=O)N)Cc1ccccc1)O)C

InChI 1/C39H56N6O9/c1-6-25(4)34(37(50)43-33(24(2)3)38(51)53-5)44-36(49)30-18-13-19-45(30)22-31(46)28(20-26-14-9-7-10-15-26)41-35(48)29(21-32(40)47)42-39(52)54-23-27-16-11-8-12-17-27/h7-12,14-17,24-25,28-31,33-34,46H,6,13,18-23H2,1-5H3,(H2,40,47)(H,41,48)(H,42,52)(H,43,50)(H,44,49)/p+1/fC39H57N6O9/h41-45H,40H2/q+1

InChI_3D 1S/C39H56N6O9/c1-6-25(4)34(37(50)43-33(24(2)3)38(51)53-5)44-36(49)30-18-13-19-45(30)22-31(46)28(20-26-14-9-7-10-15-26)41-35(48)29(21-32(40)47)42-39(52)54-23-27-16-11-8-12-17-27/h7-12,14-17,24-25,28-31,33-34,46H,6,13,18-23H2,1-5H3,(H2,40,47)(H,41,48)(H,42,52)(H,43,50)(H,44,49)/p+1/t25-,28-,29-,30-,31+,33-,34-/m0/s1

AuxInfo 1/1/N:23,24,25,26,27,31,1,2,3,4,5,6,19,7,8,9,10,20,21,28,30,32,29,36,37,11,12,38,34,22,39,14,35,33,16,13,15,17,18,41,44,45,43,42,40,52,47,49,46,48,50,51,53,54/E:(2,3)(9,10)(11,12)(14,15)(16,17)/F:m/E:m/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;;s19;s19;s13s20;;;;;;s11;s12;s14;s23;;s15;s16s30;s17;s24s25s35;s26s31s33;s28;s32s38;s21s22s32;s14;s13s33;s15s35;s16s38;s18s34;d13;d14;d15;d16;d17;d18;s39;s17s27;s18s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s36;s37;s38;s39;s41;s41;s42;s43;s44;s45;s52;s40;/rC:.1038,7.5879,0;-4.6461,-2.9625,0;-.847,7.8976,0;.3167,6.6108,0;-5.319,-2.2227,0;-3.6677,-2.7553,0;-1.5926,7.2234,0;-.4288,5.9366,0;-5.0104,-1.266,0;-3.3592,-1.7986,0;-1.3873,6.2394,0;-4.029,-1.0491,0;2.9108,.2372,0;-5.7911,4.7728,0;3.5181,-2.0786,0;-3.7079,3.9602,0;3.0279,-3.5026,0;-4.0858,1.596,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;6.6649,-2.3908,0;.7939,-3.5988,0;.2894,-2.2776,0;5.2476,-.6613,0;4.0435,-4.9056,0;-2.6852,5.0656,0;-3.722,-.0974,0;-5.1203,4.0311,0;5.7521,-1.9824,0;-.673,2.8406,0;3.9264,-1.1658,0;-4.4496,3.2894,0;2.115,-3.0943,0;1.2022,-2.6859,0;4.8392,-1.5741,0;-2.0145,4.3239,0;-1.3437,3.5823,0;.5008,1.5426,0;-5.4841,5.7245,0;3.0136,-.7575,0;2.5234,-2.1814,0;-2.7562,3.6532,0;-3.7788,2.5477,0;3.7208,.8236,0;-6.7688,4.5628,0;4.1045,-2.8887,0;-3.9179,4.9379,0;3.8379,-2.9162,0;-5.0635,1.386,0;-.602,4.253,0;3.1307,-4.4973,0;-3.4151,.8543,0;.4747,7.9233,0;-4.7995,-3.4383,0;-.9513,8.3866,0;.7928,6.458,0;-5.8077,-2.3284,0;-3.3329,-3.1266,0;-2.068,7.3783,0;-.3224,5.448,0;-5.3469,-.8962,0;-2.87,-1.695,0;.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;6.4607,-2.8472,0;6.8691,-1.9343,0;7.1213,-2.5949,0;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;-4.1979,.0561,0;-3.2462,-.2509,0;-4.7495,4.3665,0;-5.4912,3.6957,0;5.9562,-1.526,0;5.5479,-2.4389,0;-.3021,3.1759,0;-1.0438,2.5052,0;4.1306,-.7094,0;-4.8204,2.9541,0;1.9109,-3.5507,0;1.4064,-2.2295,0;4.6351,-2.0305,0;-1.6436,4.6593,0;-1.7146,3.2469,0;-5.8195,6.0954,0;-4.9953,5.8295,0;2.6085,-1.0507,0;2.2302,-1.7764,0;-2.6512,3.1644,0;-3.29,2.6527,0;-.1262,4.0995,0;.835,1.9145,0;

Duplicates CHEMBL111958_p7;CHEMBL321377_p7;CHEMBL1790971_s0_p7;CHEMBL3349498_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111958_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111958_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111958_p7.sdf

Formula	C₃₉H₅₇N₆O₉
MW	753.91
InChIKey	XCAAQMRCLAUNPI-PVXKFKMXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	111
Number_Heavy_Atoms	54
Number_Rings	3
Number_Bonds	113
Rotat_Bonds	27
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	15
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	2.31
logP	3.9703
PSA	219.69
MR	205.372
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-265.54543
PM7_Total_Energy_ev	-9331.53439
PM7_Electronic_Energy_ev	-116133.79796
PM7_Dipole_Debye	8.14034
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.356
PM7_LUMO_Energy_ev	-2.78
PM7_COSMO_Area_square_ang	707.64
PM7_COSMO_Volue_cubic_ang	962.47
PM7_Electron_Affinity_ev	2.78
PM7_Ionization_Energy_ev	11.356
PM7_Energy_Gap_ev	8.576
PM7_Global_Hardness_ev	4.288
PM7_Global_Softness_ev	0.2332089552238806
PM7_Chemical_Potential_ev	-7.068
PM7_Electronigativity_ev	7.068
PM7_Back_Donation_Energy_ev	-1.072
PM7_Electrophilicity_ev	5.825166044776119
OPENEYE_Name	methyl (2~{S})-2-[[(2~{S},3~{S})-2-[[(1~{S},2~{S})-1-[(2~{R},3~{S})-3-[[(2~{S})-4-amino-2-(benzyloxycarbonylamino)-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)OCc3ccccc3
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)OCc1ccccc1)CC(=O)N)Cc1ccccc1)O)C
InChI	1/C39H56N6O9/c1-6-25(4)34(37(50)43-33(24(2)3)38(51)53-5)44-36(49)30-18-13-19-45(30)22-31(46)28(20-26-14-9-7-10-15-26)41-35(48)29(21-32(40)47)42-39(52)54-23-27-16-11-8-12-17-27/h7-12,14-17,24-25,28-31,33-34,46H,6,13,18-23H2,1-5H3,(H2,40,47)(H,41,48)(H,42,52)(H,43,50)(H,44,49)/p+1/fC39H57N6O9/h41-45H,40H2/q+1
InChI_3D	1S/C39H56N6O9/c1-6-25(4)34(37(50)43-33(24(2)3)38(51)53-5)44-36(49)30-18-13-19-45(30)22-31(46)28(20-26-14-9-7-10-15-26)41-35(48)29(21-32(40)47)42-39(52)54-23-27-16-11-8-12-17-27/h7-12,14-17,24-25,28-31,33-34,46H,6,13,18-23H2,1-5H3,(H2,40,47)(H,41,48)(H,42,52)(H,43,50)(H,44,49)/p+1/t25-,28-,29-,30-,31+,33-,34-/m0/s1
AuxInfo	1/1/N:23,24,25,26,27,31,1,2,3,4,5,6,19,7,8,9,10,20,21,28,30,32,29,36,37,11,12,38,34,22,39,14,35,33,16,13,15,17,18,41,44,45,43,42,40,52,47,49,46,48,50,51,53,54/E:(2,3)(9,10)(11,12)(14,15)(16,17)/F:m/E:m/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;;s19;s19;s13s20;;;;;;s11;s12;s14;s23;;s15;s16s30;s17;s24s25s35;s26s31s33;s28;s32s38;s21s22s32;s14;s13s33;s15s35;s16s38;s18s34;d13;d14;d15;d16;d17;d18;s39;s17s27;s18s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s36;s37;s38;s39;s41;s41;s42;s43;s44;s45;s52;s40;/rC:.1038,7.5879,0;-4.6461,-2.9625,0;-.847,7.8976,0;.3167,6.6108,0;-5.319,-2.2227,0;-3.6677,-2.7553,0;-1.5926,7.2234,0;-.4288,5.9366,0;-5.0104,-1.266,0;-3.3592,-1.7986,0;-1.3873,6.2394,0;-4.029,-1.0491,0;2.9108,.2372,0;-5.7911,4.7728,0;3.5181,-2.0786,0;-3.7079,3.9602,0;3.0279,-3.5026,0;-4.0858,1.596,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;6.6649,-2.3908,0;.7939,-3.5988,0;.2894,-2.2776,0;5.2476,-.6613,0;4.0435,-4.9056,0;-2.6852,5.0656,0;-3.722,-.0974,0;-5.1203,4.0311,0;5.7521,-1.9824,0;-.673,2.8406,0;3.9264,-1.1658,0;-4.4496,3.2894,0;2.115,-3.0943,0;1.2022,-2.6859,0;4.8392,-1.5741,0;-2.0145,4.3239,0;-1.3437,3.5823,0;.5008,1.5426,0;-5.4841,5.7245,0;3.0136,-.7575,0;2.5234,-2.1814,0;-2.7562,3.6532,0;-3.7788,2.5477,0;3.7208,.8236,0;-6.7688,4.5628,0;4.1045,-2.8887,0;-3.9179,4.9379,0;3.8379,-2.9162,0;-5.0635,1.386,0;-.602,4.253,0;3.1307,-4.4973,0;-3.4151,.8543,0;.4747,7.9233,0;-4.7995,-3.4383,0;-.9513,8.3866,0;.7928,6.458,0;-5.8077,-2.3284,0;-3.3329,-3.1266,0;-2.068,7.3783,0;-.3224,5.448,0;-5.3469,-.8962,0;-2.87,-1.695,0;.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;6.4607,-2.8472,0;6.8691,-1.9343,0;7.1213,-2.5949,0;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;-4.1979,.0561,0;-3.2462,-.2509,0;-4.7495,4.3665,0;-5.4912,3.6957,0;5.9562,-1.526,0;5.5479,-2.4389,0;-.3021,3.1759,0;-1.0438,2.5052,0;4.1306,-.7094,0;-4.8204,2.9541,0;1.9109,-3.5507,0;1.4064,-2.2295,0;4.6351,-2.0305,0;-1.6436,4.6593,0;-1.7146,3.2469,0;-5.8195,6.0954,0;-4.9953,5.8295,0;2.6085,-1.0507,0;2.2302,-1.7764,0;-2.6512,3.1644,0;-3.29,2.6527,0;-.1262,4.0995,0;.835,1.9145,0;
Duplicates	CHEMBL111958_p7;CHEMBL321377_p7;CHEMBL1790971_s0_p7;CHEMBL3349498_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111958_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111958_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111958_p7.sdf