CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194248_t0 (2536845)

Formula C₄₅H₃₇N₃O₉

MW 763.8

InChIKey HJTJKHSWQFZEGO-MNWGRHGINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 94

Number_Heavy_Atoms 57

Number_Rings 7

Number_Bonds 100

Rotat_Bonds 20

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 12

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 4.78

logP 6.3991

PSA 182.71

MR 210.362

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -192.79167

PM7_Total_Energy_ev -9240.54439

PM7_Electronic_Energy_ev -114538.64426

PM7_Dipole_Debye 7.24507

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.409

PM7_LUMO_Energy_ev -1.033

PM7_COSMO_Area_square_ang 604.6

PM7_COSMO_Volue_cubic_ang 910.5

PM7_Electron_Affinity_ev 1.033

PM7_Ionization_Energy_ev 8.409

PM7_Energy_Gap_ev 7.376

PM7_Global_Hardness_ev 3.688

PM7_Global_Softness_ev 0.27114967462039047

PM7_Chemical_Potential_ev -4.721

PM7_Electronigativity_ev 4.721

PM7_Back_Donation_Energy_ev -0.922

PM7_Electrophilicity_ev 3.021670417570499

OPENEYE_Name 3-[[4-[[carboxymethyl-[(2~{S},3~{S})-3-[3-(1-naphthyl)-2-(1-naphthylmethyl)propanoyl]oxirane-2-carbonyl]amino]carbamoyl]phenyl]methylcarbamoyl]benzoic acid

SMILES c1ccc2c(c1)cccc2CC(C(=O)C3C(O3)C(=O)N(CC(=O)O)NC(=O)c4ccc(cc4)CNC(=O)c5cccc(c5)C(=O)O)Cc6cccc7c6cccc7

Canonical_SMILES OC(=O)CN(C(=O)[C@H]1O[C@@H]1C(=O)C(Cc1cccc2c1cccc2)Cc1cccc2c1cccc2)NC(=O)c1ccc(cc1)CNC(=O)c1cccc(c1)C(=O)O

InChI 1/C45H37N3O9/c49-38(50)26-48(47-43(53)30-20-18-27(19-21-30)25-46-42(52)33-14-7-15-34(24-33)45(55)56)44(54)41-40(57-41)39(51)35(22-31-12-5-10-28-8-1-3-16-36(28)31)23-32-13-6-11-29-9-2-4-17-37(29)32/h1-21,24,35,40-41H,22-23,25-26H2,(H,46,52)(H,47,53)(H,49,50)(H,55,56)/f/h46-47,49,55H

InChI_3D 1S/C45H37N3O9/c49-38(50)26-48(47-43(53)30-20-18-27(19-21-30)25-46-42(52)33-14-7-15-34(24-33)45(55)56)44(54)41-40(57-41)39(51)35(22-31-12-5-10-28-8-1-3-16-36(28)31)23-32-13-6-11-29-9-2-4-17-37(29)32/h1-21,24,35,40-41H,22-23,25-26H2,(H,46,52)(H,47,53)(H,49,50)(H,55,56)/t40-,41+/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,12,13,18,19,14,15,10,11,20,21,16,17,41,42,22,43,44,30,23,24,27,31,32,28,29,45,25,26,38,36,39,40,34,33,37,35,46,47,48,54,57,52,50,49,53,51,56,55/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(16,17)(18,19)(20,21)(22,23)(28,29)(31,32)(36,37)(49,50)(55,56)/F:1,2,3,4,5,6,7,8,9,12,13,18,19,14,15,10,11,20,21,16,17,41,42,22,43,44,30,23,24,27,31,32,28,29,45,25,26,38,36,39,40,34,33,37,35,46,47,48,57,54,52,50,49,53,56,51,55/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(16,17)(18,19)(20,21)(22,23)(28,29)(31,32)(36,37)/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s1;s2;s3;s4;d5;d6;d7;s7;;;s5;s6;d16;s17;;d8s12;d9s13;d10s23;d11s24;s16d17;s14d22;d15s22;s20d21;d18s25;d19s26;s27;s28;s29;;;;s36;s37s39;s31;s32;s30;s38;s36s41s42;s34s43;s33;s37s44s47;d33;d34;d35;d36;d37;d38;s39s40;s35;s38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s39;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s46;s47;s56;s57;/rC:-4.7608,1.0744,0;-2.3605,-5.5128,0;-4.4139,.1304,0;-2.7023,-4.5669,0;-1.4984,2.2707,0;.9067,-4.3298,0;-2.7889,9.6931,0;-4.1178,1.841,0;-1.3751,-5.686,0;-3.4242,-.0469,0;-2.0586,-3.7944,0;-2.4888,2.4407,0;.2578,-5.0971,0;-2.0261,9.0464,0;-3.7342,9.3514,0;1.6397,4.8376,0;.5235,3.5093,0;-1.1528,1.3263,0;.5637,-3.3844,0;.8701,5.4843,0;-.2461,4.156,0;-3.1444,7.7197,0;-3.1302,1.6735,0;-.7268,-4.9224,0;-2.7846,.7291,0;-1.0698,-3.977,0;1.4625,3.8534,0;-2.199,8.0615,0;-3.9167,8.363,0;-.0767,5.1468,0;-1.7976,.5519,0;-.4281,-3.2064,0;2.228,3.2101,0;-1.4335,7.4181,0;-4.8572,8.023,0;-.1733,-.9849,0;2.6449,.5973,0;4.6991,2.2647,0;;1,0,0;-1.4552,-.3877,0;-.7705,-2.2668,0;-.8422,5.7901,0;3.7592,1.9234,0;-1.1129,-1.3272,0;-1.6078,6.4335,0;2.0537,2.2254,0;2.8193,1.582,0;3.168,3.5514,0;-.4935,7.7595,0;-5.033,7.0385,0;.593,-1.6274,0;3.4105,-.046,0;4.8735,3.2494,0;.5,.8682,0;-5.6218,8.6674,0;5.4647,1.6214,0;-5.2533,1.1605,0;-2.6823,-5.8955,0;-4.7353,-.2526,0;-3.1948,-4.4804,0;-1.1782,2.6548,0;1.3989,-4.4178,0;-2.7003,10.1852,0;-4.2904,2.3103,0;-1.2053,-6.1563,0;-3.2517,-.5162,0;-2.2286,-3.3242,0;-2.6613,2.91,0;.4277,-5.5673,0;-1.5559,9.2164,0;-4.1156,9.6747,0;2.1099,5.0076,0;.437,3.0168,0;-.6601,1.2408,0;.8859,-3.002,0;.9588,5.9764,0;-.7155,3.9839,0;-3.2308,7.2273,0;-.47,.1707,0;1.0866,-.4924,0;-1.925,-.5588,0;-.9854,-.2165,0;-.3007,-2.0956,0;-1.2403,-2.438,0;-.5206,6.1729,0;-1.1639,5.4073,0;3.5885,2.3933,0;3.9299,1.4534,0;-1.5826,-1.4984,0;-2.0778,6.2628,0;1.5837,2.0547,0;-6.092,8.4974,0;5.9347,1.792,0;

Duplicates CHEMBL5194248_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194248_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194248_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194248_t0.sdf

Formula	C₄₅H₃₇N₃O₉
MW	763.8
InChIKey	HJTJKHSWQFZEGO-MNWGRHGINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	94
Number_Heavy_Atoms	57
Number_Rings	7
Number_Bonds	100
Rotat_Bonds	20
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	12
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	4.78
logP	6.3991
PSA	182.71
MR	210.362
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-192.79167
PM7_Total_Energy_ev	-9240.54439
PM7_Electronic_Energy_ev	-114538.64426
PM7_Dipole_Debye	7.24507
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.409
PM7_LUMO_Energy_ev	-1.033
PM7_COSMO_Area_square_ang	604.6
PM7_COSMO_Volue_cubic_ang	910.5
PM7_Electron_Affinity_ev	1.033
PM7_Ionization_Energy_ev	8.409
PM7_Energy_Gap_ev	7.376
PM7_Global_Hardness_ev	3.688
PM7_Global_Softness_ev	0.27114967462039047
PM7_Chemical_Potential_ev	-4.721
PM7_Electronigativity_ev	4.721
PM7_Back_Donation_Energy_ev	-0.922
PM7_Electrophilicity_ev	3.021670417570499
OPENEYE_Name	3-[[4-[[carboxymethyl-[(2~{S},3~{S})-3-[3-(1-naphthyl)-2-(1-naphthylmethyl)propanoyl]oxirane-2-carbonyl]amino]carbamoyl]phenyl]methylcarbamoyl]benzoic acid
SMILES	c1ccc2c(c1)cccc2CC(C(=O)C3C(O3)C(=O)N(CC(=O)O)NC(=O)c4ccc(cc4)CNC(=O)c5cccc(c5)C(=O)O)Cc6cccc7c6cccc7
Canonical_SMILES	OC(=O)CN(C(=O)[C@H]1O[C@@H]1C(=O)C(Cc1cccc2c1cccc2)Cc1cccc2c1cccc2)NC(=O)c1ccc(cc1)CNC(=O)c1cccc(c1)C(=O)O
InChI	1/C45H37N3O9/c49-38(50)26-48(47-43(53)30-20-18-27(19-21-30)25-46-42(52)33-14-7-15-34(24-33)45(55)56)44(54)41-40(57-41)39(51)35(22-31-12-5-10-28-8-1-3-16-36(28)31)23-32-13-6-11-29-9-2-4-17-37(29)32/h1-21,24,35,40-41H,22-23,25-26H2,(H,46,52)(H,47,53)(H,49,50)(H,55,56)/f/h46-47,49,55H
InChI_3D	1S/C45H37N3O9/c49-38(50)26-48(47-43(53)30-20-18-27(19-21-30)25-46-42(52)33-14-7-15-34(24-33)45(55)56)44(54)41-40(57-41)39(51)35(22-31-12-5-10-28-8-1-3-16-36(28)31)23-32-13-6-11-29-9-2-4-17-37(29)32/h1-21,24,35,40-41H,22-23,25-26H2,(H,46,52)(H,47,53)(H,49,50)(H,55,56)/t40-,41+/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,12,13,18,19,14,15,10,11,20,21,16,17,41,42,22,43,44,30,23,24,27,31,32,28,29,45,25,26,38,36,39,40,34,33,37,35,46,47,48,54,57,52,50,49,53,51,56,55/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(16,17)(18,19)(20,21)(22,23)(28,29)(31,32)(36,37)(49,50)(55,56)/F:1,2,3,4,5,6,7,8,9,12,13,18,19,14,15,10,11,20,21,16,17,41,42,22,43,44,30,23,24,27,31,32,28,29,45,25,26,38,36,39,40,34,33,37,35,46,47,48,57,54,52,50,49,53,56,51,55/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(16,17)(18,19)(20,21)(22,23)(28,29)(31,32)(36,37)/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s1;s2;s3;s4;d5;d6;d7;s7;;;s5;s6;d16;s17;;d8s12;d9s13;d10s23;d11s24;s16d17;s14d22;d15s22;s20d21;d18s25;d19s26;s27;s28;s29;;;;s36;s37s39;s31;s32;s30;s38;s36s41s42;s34s43;s33;s37s44s47;d33;d34;d35;d36;d37;d38;s39s40;s35;s38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s39;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s46;s47;s56;s57;/rC:-4.7608,1.0744,0;-2.3605,-5.5128,0;-4.4139,.1304,0;-2.7023,-4.5669,0;-1.4984,2.2707,0;.9067,-4.3298,0;-2.7889,9.6931,0;-4.1178,1.841,0;-1.3751,-5.686,0;-3.4242,-.0469,0;-2.0586,-3.7944,0;-2.4888,2.4407,0;.2578,-5.0971,0;-2.0261,9.0464,0;-3.7342,9.3514,0;1.6397,4.8376,0;.5235,3.5093,0;-1.1528,1.3263,0;.5637,-3.3844,0;.8701,5.4843,0;-.2461,4.156,0;-3.1444,7.7197,0;-3.1302,1.6735,0;-.7268,-4.9224,0;-2.7846,.7291,0;-1.0698,-3.977,0;1.4625,3.8534,0;-2.199,8.0615,0;-3.9167,8.363,0;-.0767,5.1468,0;-1.7976,.5519,0;-.4281,-3.2064,0;2.228,3.2101,0;-1.4335,7.4181,0;-4.8572,8.023,0;-.1733,-.9849,0;2.6449,.5973,0;4.6991,2.2647,0;;1,0,0;-1.4552,-.3877,0;-.7705,-2.2668,0;-.8422,5.7901,0;3.7592,1.9234,0;-1.1129,-1.3272,0;-1.6078,6.4335,0;2.0537,2.2254,0;2.8193,1.582,0;3.168,3.5514,0;-.4935,7.7595,0;-5.033,7.0385,0;.593,-1.6274,0;3.4105,-.046,0;4.8735,3.2494,0;.5,.8682,0;-5.6218,8.6674,0;5.4647,1.6214,0;-5.2533,1.1605,0;-2.6823,-5.8955,0;-4.7353,-.2526,0;-3.1948,-4.4804,0;-1.1782,2.6548,0;1.3989,-4.4178,0;-2.7003,10.1852,0;-4.2904,2.3103,0;-1.2053,-6.1563,0;-3.2517,-.5162,0;-2.2286,-3.3242,0;-2.6613,2.91,0;.4277,-5.5673,0;-1.5559,9.2164,0;-4.1156,9.6747,0;2.1099,5.0076,0;.437,3.0168,0;-.6601,1.2408,0;.8859,-3.002,0;.9588,5.9764,0;-.7155,3.9839,0;-3.2308,7.2273,0;-.47,.1707,0;1.0866,-.4924,0;-1.925,-.5588,0;-.9854,-.2165,0;-.3007,-2.0956,0;-1.2403,-2.438,0;-.5206,6.1729,0;-1.1639,5.4073,0;3.5885,2.3933,0;3.9299,1.4534,0;-1.5826,-1.4984,0;-2.0778,6.2628,0;1.5837,2.0547,0;-6.092,8.4974,0;5.9347,1.792,0;
Duplicates	CHEMBL5194248_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194248_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194248_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194248_t0.sdf