CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194248_t1 (2536846)

Formula C₄₅H₃₅N₃O₉

MW 761.79

InChIKey CPZVASXYJUGRPG-OOAJZSMGNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 94

Number_Heavy_Atoms 57

Number_Rings 7

Number_Bonds 100

Rotat_Bonds 21

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 12

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 7.02

logP 6.6653

PSA 182.57

MR 210.849

ABS 0.11

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.69124

PM7_Total_Energy_ev -9212.66543

PM7_Electronic_Energy_ev -110617.501

PM7_Dipole_Debye 16.99713

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.115

PM7_LUMO_Energy_ev 2.113

PM7_COSMO_Area_square_ang 632.96

PM7_COSMO_Volue_cubic_ang 923.42

PM7_Electron_Affinity_ev -2.113

PM7_Ionization_Energy_ev 4.115

PM7_Energy_Gap_ev 6.228

PM7_Global_Hardness_ev 3.114

PM7_Global_Softness_ev 0.32113037893384716

PM7_Chemical_Potential_ev -1.001

PM7_Electronigativity_ev 1.001

PM7_Back_Donation_Energy_ev -0.7785

PM7_Electrophilicity_ev 0.1608864804110469

OPENEYE_Name 3-[[4-[[carboxylatomethyl-[3-[(1~{R})-1-hydroxy-3-(1-naphthyl)-2-(1-naphthylmethyl)propyl]oxirene-2-carbonyl]amino]carbamoyl]phenyl]methylcarbamoyl]benzoate

SMILES c1ccc2c(c1)cccc2CC(C(C3=C(O3)C(=O)N(CC(=O)[O-])NC(=O)c4ccc(cc4)CNC(=O)c5cccc(c5)C(=O)[O-])O)Cc6cccc7c6cccc7

Canonical_SMILES OC(=O)CN(C(=O)C1=C(O1)[C@@H](C(Cc1cccc2c1cccc2)Cc1cccc2c1cccc2)O)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/h1-21,24,35,39,51H,22-23,25-26H2,(H,46,52)(H,47,53)(H,49,50)(H,55,56)/p-2/fC45H35N3O9/h46-47H/q-2

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/h1-21,24,35,39,51H,22-23,25-26H2,(H,46,52)(H,47,53)(H,49,50)(H,55,56)/t39-/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:m/E:m/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOO-O-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s37d39;s31;s32;s30;s38;s36s41s42;s34s43;s33;s37s44s47;d33;d34;d35;s36;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;s36;s41;s41;s42;s42;s43;s43;s44;s44;s45;s46;s47;s52;/rC:-2.2326,-5.3396,0;-1.2304,3.3378,0;-2.7336,-4.4676,0;-.7294,2.4657,0;.7792,-3.6067,0;-4.2423,1.6049,0;12.2689,-2.5088,0;-1.2321,-5.3389,0;-2.2309,3.337,0;-2.234,-3.5949,0;-1.229,1.5931,0;.2736,-4.4751,0;-3.7366,2.4732,0;11.401,-2.0121,0;12.2698,-3.514,0;6.1947,-.0003,0;5.3264,-1.5024,0;.2771,-2.7354,0;-3.7401,.7335,0;7.065,-.5034,0;6.1967,-2.0054,0;10.5348,-3.5156,0;-.7264,-4.4743,0;-2.7366,2.4724,0;-1.2285,-3.6029,0;-2.2345,1.601,0;5.3299,-.5023,0;10.5339,-2.5104,0;11.4028,-4.0225,0;7.0704,-1.5085,0;-.7306,-2.7324,0;-2.7324,.7306,0;4.4641,-.0019,0;9.6682,-2.0099,0;11.4037,-5.0225,0;-.8658,-.5005,0;1.8658,-.5005,0;2.7331,1.9991,0;;1,0,0;-1.231,-1.8667,0;-2.232,-.1352,0;7.9361,-2.009,0;2.7326,.9991,0;-1.7315,-1.0009,0;8.8019,-2.5094,0;3.5978,-.5014,0;2.7321,-.0009,0;4.4646,.9981,0;9.6687,-1.0099,0;10.5381,-5.5233,0;-.3653,-1.3662,0;1.8652,-1.5005,0;3.5994,2.4986,0;.5,.8682,0;12.2702,-5.5217,0;1.8674,2.4995,0;-2.4829,-5.7725,0;-.9801,3.7706,0;-3.2336,-4.468,0;-.2294,2.4661,0;1.2792,-3.6079,0;-4.7422,1.606,0;12.7013,-2.2578,0;-.9832,-5.7725,0;-2.4799,3.7707,0;-2.4831,-3.1614,0;-.9799,1.1595,0;.5227,-4.9087,0;-3.9857,2.9068,0;11.4005,-1.5121,0;12.7038,-3.7623,0;6.1943,.4997,0;4.8929,-1.7515,0;.5279,-2.3028,0;-3.9909,.3009,0;7.4974,-.2523,0;6.1949,-2.5054,0;10.1013,-3.7647,0;-1.116,-.0676,0;-1.6639,-2.1169,0;-.7982,-1.6165,0;-1.7991,.115,0;-2.6649,-.3854,0;8.1864,-1.5761,0;7.6859,-2.4418,0;3.2326,.9988,0;2.2326,.9993,0;-2.1644,-1.2512,0;8.8016,-3.0094,0;3.5975,-1.0014,0;.1347,-1.366,0;

Duplicates CHEMBL5194248_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194248_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194248_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194248_t1.sdf

Formula	C₄₅H₃₅N₃O₉
MW	761.79
InChIKey	CPZVASXYJUGRPG-OOAJZSMGNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	94
Number_Heavy_Atoms	57
Number_Rings	7
Number_Bonds	100
Rotat_Bonds	21
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	12
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	7.02
logP	6.6653
PSA	182.57
MR	210.849
ABS	0.11
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.69124
PM7_Total_Energy_ev	-9212.66543
PM7_Electronic_Energy_ev	-110617.501
PM7_Dipole_Debye	16.99713
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.115
PM7_LUMO_Energy_ev	2.113
PM7_COSMO_Area_square_ang	632.96
PM7_COSMO_Volue_cubic_ang	923.42
PM7_Electron_Affinity_ev	-2.113
PM7_Ionization_Energy_ev	4.115
PM7_Energy_Gap_ev	6.228
PM7_Global_Hardness_ev	3.114
PM7_Global_Softness_ev	0.32113037893384716
PM7_Chemical_Potential_ev	-1.001
PM7_Electronigativity_ev	1.001
PM7_Back_Donation_Energy_ev	-0.7785
PM7_Electrophilicity_ev	0.1608864804110469
OPENEYE_Name	3-[[4-[[carboxylatomethyl-[3-[(1~{R})-1-hydroxy-3-(1-naphthyl)-2-(1-naphthylmethyl)propyl]oxirene-2-carbonyl]amino]carbamoyl]phenyl]methylcarbamoyl]benzoate
SMILES	c1ccc2c(c1)cccc2CC(C(C3=C(O3)C(=O)N(CC(=O)[O-])NC(=O)c4ccc(cc4)CNC(=O)c5cccc(c5)C(=O)[O-])O)Cc6cccc7c6cccc7
Canonical_SMILES	OC(=O)CN(C(=O)C1=C(O1)[C@@H](C(Cc1cccc2c1cccc2)Cc1cccc2c1cccc2)O)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/h1-21,24,35,39,51H,22-23,25-26H2,(H,46,52)(H,47,53)(H,49,50)(H,55,56)/p-2/fC45H35N3O9/h46-47H/q-2
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/h1-21,24,35,39,51H,22-23,25-26H2,(H,46,52)(H,47,53)(H,49,50)(H,55,56)/t39-/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:m/E:m/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOO-O-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s37d39;s31;s32;s30;s38;s36s41s42;s34s43;s33;s37s44s47;d33;d34;d35;s36;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;s36;s41;s41;s42;s42;s43;s43;s44;s44;s45;s46;s47;s52;/rC:-2.2326,-5.3396,0;-1.2304,3.3378,0;-2.7336,-4.4676,0;-.7294,2.4657,0;.7792,-3.6067,0;-4.2423,1.6049,0;12.2689,-2.5088,0;-1.2321,-5.3389,0;-2.2309,3.337,0;-2.234,-3.5949,0;-1.229,1.5931,0;.2736,-4.4751,0;-3.7366,2.4732,0;11.401,-2.0121,0;12.2698,-3.514,0;6.1947,-.0003,0;5.3264,-1.5024,0;.2771,-2.7354,0;-3.7401,.7335,0;7.065,-.5034,0;6.1967,-2.0054,0;10.5348,-3.5156,0;-.7264,-4.4743,0;-2.7366,2.4724,0;-1.2285,-3.6029,0;-2.2345,1.601,0;5.3299,-.5023,0;10.5339,-2.5104,0;11.4028,-4.0225,0;7.0704,-1.5085,0;-.7306,-2.7324,0;-2.7324,.7306,0;4.4641,-.0019,0;9.6682,-2.0099,0;11.4037,-5.0225,0;-.8658,-.5005,0;1.8658,-.5005,0;2.7331,1.9991,0;;1,0,0;-1.231,-1.8667,0;-2.232,-.1352,0;7.9361,-2.009,0;2.7326,.9991,0;-1.7315,-1.0009,0;8.8019,-2.5094,0;3.5978,-.5014,0;2.7321,-.0009,0;4.4646,.9981,0;9.6687,-1.0099,0;10.5381,-5.5233,0;-.3653,-1.3662,0;1.8652,-1.5005,0;3.5994,2.4986,0;.5,.8682,0;12.2702,-5.5217,0;1.8674,2.4995,0;-2.4829,-5.7725,0;-.9801,3.7706,0;-3.2336,-4.468,0;-.2294,2.4661,0;1.2792,-3.6079,0;-4.7422,1.606,0;12.7013,-2.2578,0;-.9832,-5.7725,0;-2.4799,3.7707,0;-2.4831,-3.1614,0;-.9799,1.1595,0;.5227,-4.9087,0;-3.9857,2.9068,0;11.4005,-1.5121,0;12.7038,-3.7623,0;6.1943,.4997,0;4.8929,-1.7515,0;.5279,-2.3028,0;-3.9909,.3009,0;7.4974,-.2523,0;6.1949,-2.5054,0;10.1013,-3.7647,0;-1.116,-.0676,0;-1.6639,-2.1169,0;-.7982,-1.6165,0;-1.7991,.115,0;-2.6649,-.3854,0;8.1864,-1.5761,0;7.6859,-2.4418,0;3.2326,.9988,0;2.2326,.9993,0;-2.1644,-1.2512,0;8.8016,-3.0094,0;3.5975,-1.0014,0;.1347,-1.366,0;
Duplicates	CHEMBL5194248_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194248_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194248_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194248_t1.sdf