CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104915_p7 (5109)

Formula C₃₅H₅₆N₁₁O₉

MW 774.9

InChIKey OOZYLOMMGMLDHT-CWKJISGINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 111

Number_Heavy_Atoms 55

Number_Rings 2

Number_Bonds 112

Rotat_Bonds 29

Unbranched_Chain 4

Chiral_Centers 6

ONatoms 20

HB_Donor 10

HB_Acceptor 9

OpenEye_HB_Donors 15

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 20

Lipinski_Violations 3

XLogP3 0

XLogP -4.6

logP 1.0245

PSA 348.11

MR 202.949

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -300.32816

PM7_Total_Energy_ev -9759.61254

PM7_Electronic_Energy_ev -124063.71802

PM7_Dipole_Debye 13.8878

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.937

PM7_LUMO_Energy_ev -2.357

PM7_COSMO_Area_square_ang 676.32

PM7_COSMO_Volue_cubic_ang 945.9

PM7_Electron_Affinity_ev 2.357

PM7_Ionization_Energy_ev 10.937

PM7_Energy_Gap_ev 8.58

PM7_Global_Hardness_ev 4.29

PM7_Global_Softness_ev 0.2331002331002331

PM7_Chemical_Potential_ev -6.647

PM7_Electronigativity_ev 6.647

PM7_Back_Donation_Energy_ev -1.0725

PM7_Electrophilicity_ev 5.149488228438228

OPENEYE_Name [(4~{S})-4-[[(2~{S})-2-[[(2~{S})-1-acetylpyrrolidine-2-carbonyl]amino]-3-phenyl-propanoyl]amino]-5-[[(1~{S})-2-[[(1~{S})-1-[[(1~{S})-4-amino-1-carbamoyl-4-oxo-butyl]carbamoyl]-2-methyl-propyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-5-oxo-pentyl]-(diaminomethylene)ammonium

SMILES c1ccc(cc1)CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)CCC(=O)N)C(C)C)CO)CCC[NH+]=C(N)N)NC(=O)C2CCCN2C(=O)C

Canonical_SMILES OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CCC(=O)N)C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)C)Cc1ccccc1)CCC[NH]=C(N)N

InChI 1/C35H55N11O9/c1-19(2)28(34(55)41-22(29(37)50)13-14-27(36)49)45-32(53)25(18-47)44-30(51)23(11-7-15-40-35(38)39)42-31(52)24(17-21-9-5-4-6-10-21)43-33(54)26-12-8-16-46(26)20(3)48/h4-6,9-10,19,22-26,28,47H,7-8,11-18H2,1-3H3,(H2,36,49)(H2,37,50)(H,41,55)(H,42,52)(H,43,54)(H,44,51)(H,45,53)(H4,38,39,40)/p+1/fC35H56N11O9/h40-45H,36-39H2/q+1

InChI_3D 1S/C35H56N11O9/c1-19(2)28(34(55)41-22(29(37)50)13-14-27(36)49)45-32(53)25(18-47)44-30(51)23(11-7-15-40-35(38)39)42-31(52)24(17-21-9-5-4-6-10-21)43-33(54)26-12-8-16-46(26)20(3)48/h4-6,9-10,19,22-26,28,40,47H,7-8,11-18,38-39H2,1-3H3,(H2,36,49)(H2,37,50)(H,41,55)(H,42,52)(H,43,54)(H,44,51)(H,45,53)/t22-,23-,24-,25-,26-,28-/m0/s1

AuxInfo 1/1/N:21,22,20,1,2,3,26,16,4,5,27,17,25,24,28,18,23,29,35,8,6,30,32,31,33,19,9,34,10,12,11,13,7,14,15,38,39,40,41,36,43,44,42,45,46,37,55,48,49,50,52,51,53,47,54/E:(1,2)(5,6)(9,10)(38,39)/F:m/E:m/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;;;;s16;s16;s7s17;s8;;;s6;s9;s24;;s26;s26;;s10s25;s11s23;s12s27;s13s29;s14;s21s22s34;d15s28;s8s18s19;s9;s10;s15;s15;s7s31;s14s30;s11s32;s12s33;s13s34;d7;d8;d9;d10;d11;d12;d13;d14;s29;s1;s2;s3;s4;s5;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;s34;s35;s38;s38;s39;s39;s40;s40;s41;s41;s42;s43;s44;s45;s46;s55;s36;/rC:5.1856,3.4859,0;4.1905,3.386,0;5.7743,2.6776,0;3.7801,2.4684,0;5.3639,1.76,0;4.3647,1.6508,0;2.2261,.5435,0;.4993,2.5426,0;14.2901,-1.459,0;12.4464,-4.0282,0;4.1546,-1.2679,0;5.5786,-1.7581,0;7.9697,-1.8789,0;10.2789,-2.5109,0;2.5422,-6.425,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.3675,3.0413,0;9.9162,-.3045,0;8.5198,-.0808,0;3.6501,.0533,0;13.4801,-2.0454,0;12.6701,-2.6318,0;4.3536,-4.4966,0;4.7619,-3.5837,0;3.9453,-5.4094,0;7.746,-3.2753,0;11.86,-3.2181,0;3.2418,-.8596,0;5.1702,-2.6709,0;7.1596,-2.4653,0;9.6926,-1.7009,0;9.1062,-.8908,0;3.5369,-6.3223,0;.5008,1.5426,0;15.203,-1.8673,0;12.0381,-4.941,0;1.9559,-5.615,0;2.1339,-7.3379,0;2.3289,-.4512,0;11.2736,-2.4081,0;4.2574,-2.2626,0;6.5733,-1.6553,0;8.8825,-2.2873,0;3.0362,1.1299,0;1.3645,3.0439,0;14.1873,-.4643,0;13.4411,-3.9254,0;4.9646,-.6815,0;4.9922,-.948,0;7.8669,-.8842,0;9.8706,-3.4237,0;8.3324,-4.0854,0;5.3897,3.9423,0;3.8979,3.7914,0;6.2716,2.7297,0;3.2826,2.4185,0;5.6582,1.3558,0;.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;-.1182,3.4747,0;-.6169,2.6079,0;-.8009,3.2906,0;10.2094,-.7095,0;9.623,.1006,0;10.3212,-.0113,0;8.9248,.2124,0;8.1148,-.374,0;8.2266,.3242,0;3.1937,.2574,0;4.1065,-.1509,0;13.7733,-2.4504,0;13.1869,-1.6404,0;12.3769,-2.2268,0;12.9632,-3.0368,0;3.8972,-4.2924,0;4.81,-4.7007,0;4.3055,-3.3796,0;5.2183,-3.7879,0;4.4017,-5.6136,0;3.4889,-5.2053,0;8.151,-2.9822,0;7.341,-3.5685,0;11.455,-3.5113,0;3.0376,-1.316,0;5.6267,-2.8751,0;6.7546,-2.7585,0;10.0976,-1.4077,0;8.7012,-1.184,0;15.2544,-2.3647,0;15.608,-1.5742,0;11.5407,-4.9924,0;12.3313,-5.346,0;2.16,-5.1586,0;1.4585,-5.6664,0;1.6366,-7.3893,0;2.4271,-7.7429,0;1.9239,-.7444,0;11.4778,-1.9517,0;3.8524,-2.5558,0;6.7774,-1.1988,0;8.9339,-2.7846,0;8.8298,-4.034,0;3.8301,-6.7273,0;

Duplicates CHEMBL104915_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104915_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104915_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104915_p7.sdf

Formula	C₃₅H₅₆N₁₁O₉
MW	774.9
InChIKey	OOZYLOMMGMLDHT-CWKJISGINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	111
Number_Heavy_Atoms	55
Number_Rings	2
Number_Bonds	112
Rotat_Bonds	29
Unbranched_Chain	4
Chiral_Centers	6
ONatoms	20
HB_Donor	10
HB_Acceptor	9
OpenEye_HB_Donors	15
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	20
Lipinski_Violations	3
XLogP3	0
XLogP	-4.6
logP	1.0245
PSA	348.11
MR	202.949
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-300.32816
PM7_Total_Energy_ev	-9759.61254
PM7_Electronic_Energy_ev	-124063.71802
PM7_Dipole_Debye	13.8878
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.937
PM7_LUMO_Energy_ev	-2.357
PM7_COSMO_Area_square_ang	676.32
PM7_COSMO_Volue_cubic_ang	945.9
PM7_Electron_Affinity_ev	2.357
PM7_Ionization_Energy_ev	10.937
PM7_Energy_Gap_ev	8.58
PM7_Global_Hardness_ev	4.29
PM7_Global_Softness_ev	0.2331002331002331
PM7_Chemical_Potential_ev	-6.647
PM7_Electronigativity_ev	6.647
PM7_Back_Donation_Energy_ev	-1.0725
PM7_Electrophilicity_ev	5.149488228438228
OPENEYE_Name	[(4~{S})-4-[[(2~{S})-2-[[(2~{S})-1-acetylpyrrolidine-2-carbonyl]amino]-3-phenyl-propanoyl]amino]-5-[[(1~{S})-2-[[(1~{S})-1-[[(1~{S})-4-amino-1-carbamoyl-4-oxo-butyl]carbamoyl]-2-methyl-propyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-5-oxo-pentyl]-(diaminomethylene)ammonium
SMILES	c1ccc(cc1)CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)CCC(=O)N)C(C)C)CO)CCC[NH+]=C(N)N)NC(=O)C2CCCN2C(=O)C
Canonical_SMILES	OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CCC(=O)N)C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)C)Cc1ccccc1)CCC[NH]=C(N)N
InChI	1/C35H55N11O9/c1-19(2)28(34(55)41-22(29(37)50)13-14-27(36)49)45-32(53)25(18-47)44-30(51)23(11-7-15-40-35(38)39)42-31(52)24(17-21-9-5-4-6-10-21)43-33(54)26-12-8-16-46(26)20(3)48/h4-6,9-10,19,22-26,28,47H,7-8,11-18H2,1-3H3,(H2,36,49)(H2,37,50)(H,41,55)(H,42,52)(H,43,54)(H,44,51)(H,45,53)(H4,38,39,40)/p+1/fC35H56N11O9/h40-45H,36-39H2/q+1
InChI_3D	1S/C35H56N11O9/c1-19(2)28(34(55)41-22(29(37)50)13-14-27(36)49)45-32(53)25(18-47)44-30(51)23(11-7-15-40-35(38)39)42-31(52)24(17-21-9-5-4-6-10-21)43-33(54)26-12-8-16-46(26)20(3)48/h4-6,9-10,19,22-26,28,40,47H,7-8,11-18,38-39H2,1-3H3,(H2,36,49)(H2,37,50)(H,41,55)(H,42,52)(H,43,54)(H,44,51)(H,45,53)/t22-,23-,24-,25-,26-,28-/m0/s1
AuxInfo	1/1/N:21,22,20,1,2,3,26,16,4,5,27,17,25,24,28,18,23,29,35,8,6,30,32,31,33,19,9,34,10,12,11,13,7,14,15,38,39,40,41,36,43,44,42,45,46,37,55,48,49,50,52,51,53,47,54/E:(1,2)(5,6)(9,10)(38,39)/F:m/E:m/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;;;;s16;s16;s7s17;s8;;;s6;s9;s24;;s26;s26;;s10s25;s11s23;s12s27;s13s29;s14;s21s22s34;d15s28;s8s18s19;s9;s10;s15;s15;s7s31;s14s30;s11s32;s12s33;s13s34;d7;d8;d9;d10;d11;d12;d13;d14;s29;s1;s2;s3;s4;s5;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;s34;s35;s38;s38;s39;s39;s40;s40;s41;s41;s42;s43;s44;s45;s46;s55;s36;/rC:5.1856,3.4859,0;4.1905,3.386,0;5.7743,2.6776,0;3.7801,2.4684,0;5.3639,1.76,0;4.3647,1.6508,0;2.2261,.5435,0;.4993,2.5426,0;14.2901,-1.459,0;12.4464,-4.0282,0;4.1546,-1.2679,0;5.5786,-1.7581,0;7.9697,-1.8789,0;10.2789,-2.5109,0;2.5422,-6.425,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.3675,3.0413,0;9.9162,-.3045,0;8.5198,-.0808,0;3.6501,.0533,0;13.4801,-2.0454,0;12.6701,-2.6318,0;4.3536,-4.4966,0;4.7619,-3.5837,0;3.9453,-5.4094,0;7.746,-3.2753,0;11.86,-3.2181,0;3.2418,-.8596,0;5.1702,-2.6709,0;7.1596,-2.4653,0;9.6926,-1.7009,0;9.1062,-.8908,0;3.5369,-6.3223,0;.5008,1.5426,0;15.203,-1.8673,0;12.0381,-4.941,0;1.9559,-5.615,0;2.1339,-7.3379,0;2.3289,-.4512,0;11.2736,-2.4081,0;4.2574,-2.2626,0;6.5733,-1.6553,0;8.8825,-2.2873,0;3.0362,1.1299,0;1.3645,3.0439,0;14.1873,-.4643,0;13.4411,-3.9254,0;4.9646,-.6815,0;4.9922,-.948,0;7.8669,-.8842,0;9.8706,-3.4237,0;8.3324,-4.0854,0;5.3897,3.9423,0;3.8979,3.7914,0;6.2716,2.7297,0;3.2826,2.4185,0;5.6582,1.3558,0;.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;-.1182,3.4747,0;-.6169,2.6079,0;-.8009,3.2906,0;10.2094,-.7095,0;9.623,.1006,0;10.3212,-.0113,0;8.9248,.2124,0;8.1148,-.374,0;8.2266,.3242,0;3.1937,.2574,0;4.1065,-.1509,0;13.7733,-2.4504,0;13.1869,-1.6404,0;12.3769,-2.2268,0;12.9632,-3.0368,0;3.8972,-4.2924,0;4.81,-4.7007,0;4.3055,-3.3796,0;5.2183,-3.7879,0;4.4017,-5.6136,0;3.4889,-5.2053,0;8.151,-2.9822,0;7.341,-3.5685,0;11.455,-3.5113,0;3.0376,-1.316,0;5.6267,-2.8751,0;6.7546,-2.7585,0;10.0976,-1.4077,0;8.7012,-1.184,0;15.2544,-2.3647,0;15.608,-1.5742,0;11.5407,-4.9924,0;12.3313,-5.346,0;2.16,-5.1586,0;1.4585,-5.6664,0;1.6366,-7.3893,0;2.4271,-7.7429,0;1.9239,-.7444,0;11.4778,-1.9517,0;3.8524,-2.5558,0;6.7774,-1.1988,0;8.9339,-2.7846,0;8.8298,-4.034,0;3.8301,-6.7273,0;
Duplicates	CHEMBL104915_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104915_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104915_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104915_p7.sdf