CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189791 (2531913)

Formula C₂₁H₁₃Cl₂N₃O₂

MW 410.26

InChIKey WWEQMBODBKKETB-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 45

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.7

logP 4.6355

PSA 53.93

MR 118.77

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 46.96548

PM7_Total_Energy_ev -4435.55351

PM7_Electronic_Energy_ev -35509.53825

PM7_Dipole_Debye 3.8124

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.307

PM7_LUMO_Energy_ev -1.111

PM7_COSMO_Area_square_ang 380.19

PM7_COSMO_Volue_cubic_ang 437.68

PM7_Electron_Affinity_ev 1.111

PM7_Ionization_Energy_ev 8.307

PM7_Energy_Gap_ev 7.196

PM7_Global_Hardness_ev 3.598

PM7_Global_Softness_ev 0.27793218454697055

PM7_Chemical_Potential_ev -4.709

PM7_Electronigativity_ev 4.709

PM7_Back_Donation_Energy_ev -0.8995

PM7_Electrophilicity_ev 3.081528765981101

OPENEYE_Name (2~{R})-7'-chloro-5-(4-chlorophenyl)-3-phenyl-spiro[1,3,4-oxadiazole-2,3'-indoline]-2'-one

SMILES c1ccc(cc1)N2C3(c4cccc(c4NC3=O)Cl)OC(=N2)c5ccc(cc5)Cl

Canonical_SMILES Clc1ccc(cc1)C1=NN([C@]2(O1)C(=O)Nc1c2cccc1Cl)c1ccccc1

InChI 1/C21H13Cl2N3O2/c22-14-11-9-13(10-12-14)19-25-26(15-5-2-1-3-6-15)21(28-19)16-7-4-8-17(23)18(16)24-20(21)27/h1-12H,(H,24,27)/f/h24H

InChI_3D 1S/C21H13Cl2N3O2/c22-14-11-9-13(10-12-14)19-25-26(15-5-2-1-3-6-15)21(28-19)16-7-4-8-17(23)18(16)24-20(21)27/h1-12H,(H,24,27)/t21-/m1/s1

AuxInfo 1/1/N:1,2,3,4,8,9,7,10,5,6,11,12,13,17,15,14,18,16,19,20,21,27,28,23,22,24,25,26/E:(2,3)(5,6)(9,10)(11,12)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCCCCCCNNNOOClClHHHHHHHHHHHHH/rB:d1;s1;;;;d4;s2;d3;s4;d5;s6;s5d6;s7;d8s9;d14;s11d12;d10s16;s13;;s14s20;d19;s16s20;s15s21s22;d20;s19s21;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;1.118,1.6651,0;-2.082,6.0008,0;-.6784,7.0206,0;.618,2.5311,0;-.8675,1.5027,0;.8675,1.5027,0;2.118,1.6651,0;-2.6729,6.8141,0;-1.2692,7.8339,0;-1.0878,6.1083,0;1.118,3.3971,0;0,2.0104,0;2.118,3.3971,0;-2.2695,7.7347,0;2.618,2.5311,0;-.5,5.2992,0;1.618,4.936,0;.809,4.3482,0;-.809,4.3482,0;2.427,4.3482,0;0,3.7604,0;1.618,5.936,0;.5,5.2992,0;-2.8573,8.5437,0;3.618,2.5311,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;.868,1.2321,0;-2.2847,5.5438,0;-.1811,7.0722,0;.118,2.5311,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.368,1.2321,0;-3.17,6.7603,0;-1.0645,8.29,0;2.9026,4.5027,0;

Duplicates CHEMBL5189791

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189791.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189791.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189791.sdf

Formula	C₂₁H₁₃Cl₂N₃O₂
MW	410.26
InChIKey	WWEQMBODBKKETB-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	45
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.7
logP	4.6355
PSA	53.93
MR	118.77
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	46.96548
PM7_Total_Energy_ev	-4435.55351
PM7_Electronic_Energy_ev	-35509.53825
PM7_Dipole_Debye	3.8124
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.307
PM7_LUMO_Energy_ev	-1.111
PM7_COSMO_Area_square_ang	380.19
PM7_COSMO_Volue_cubic_ang	437.68
PM7_Electron_Affinity_ev	1.111
PM7_Ionization_Energy_ev	8.307
PM7_Energy_Gap_ev	7.196
PM7_Global_Hardness_ev	3.598
PM7_Global_Softness_ev	0.27793218454697055
PM7_Chemical_Potential_ev	-4.709
PM7_Electronigativity_ev	4.709
PM7_Back_Donation_Energy_ev	-0.8995
PM7_Electrophilicity_ev	3.081528765981101
OPENEYE_Name	(2~{R})-7'-chloro-5-(4-chlorophenyl)-3-phenyl-spiro[1,3,4-oxadiazole-2,3'-indoline]-2'-one
SMILES	c1ccc(cc1)N2C3(c4cccc(c4NC3=O)Cl)OC(=N2)c5ccc(cc5)Cl
Canonical_SMILES	Clc1ccc(cc1)C1=NN([C@]2(O1)C(=O)Nc1c2cccc1Cl)c1ccccc1
InChI	1/C21H13Cl2N3O2/c22-14-11-9-13(10-12-14)19-25-26(15-5-2-1-3-6-15)21(28-19)16-7-4-8-17(23)18(16)24-20(21)27/h1-12H,(H,24,27)/f/h24H
InChI_3D	1S/C21H13Cl2N3O2/c22-14-11-9-13(10-12-14)19-25-26(15-5-2-1-3-6-15)21(28-19)16-7-4-8-17(23)18(16)24-20(21)27/h1-12H,(H,24,27)/t21-/m1/s1
AuxInfo	1/1/N:1,2,3,4,8,9,7,10,5,6,11,12,13,17,15,14,18,16,19,20,21,27,28,23,22,24,25,26/E:(2,3)(5,6)(9,10)(11,12)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCCCCCCNNNOOClClHHHHHHHHHHHHH/rB:d1;s1;;;;d4;s2;d3;s4;d5;s6;s5d6;s7;d8s9;d14;s11d12;d10s16;s13;;s14s20;d19;s16s20;s15s21s22;d20;s19s21;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;1.118,1.6651,0;-2.082,6.0008,0;-.6784,7.0206,0;.618,2.5311,0;-.8675,1.5027,0;.8675,1.5027,0;2.118,1.6651,0;-2.6729,6.8141,0;-1.2692,7.8339,0;-1.0878,6.1083,0;1.118,3.3971,0;0,2.0104,0;2.118,3.3971,0;-2.2695,7.7347,0;2.618,2.5311,0;-.5,5.2992,0;1.618,4.936,0;.809,4.3482,0;-.809,4.3482,0;2.427,4.3482,0;0,3.7604,0;1.618,5.936,0;.5,5.2992,0;-2.8573,8.5437,0;3.618,2.5311,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;.868,1.2321,0;-2.2847,5.5438,0;-.1811,7.0722,0;.118,2.5311,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.368,1.2321,0;-3.17,6.7603,0;-1.0645,8.29,0;2.9026,4.5027,0;
Duplicates	CHEMBL5189791
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189791.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189791.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189791.sdf