CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195391 (2538105)

Formula C₂₁H₁₃Cl₂N₃O₂

MW 410.26

InChIKey AACBAPLETQGBHQ-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 46.16565

PM7_Total_Energy_ev -4435.57477

PM7_Electronic_Energy_ev -35819.59473

PM7_Dipole_Debye 3.02668

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.414

PM7_LUMO_Energy_ev -1.117

PM7_COSMO_Area_square_ang 378.76

PM7_COSMO_Volue_cubic_ang 438.17

PM7_Electron_Affinity_ev 1.117

PM7_Ionization_Energy_ev 8.414

PM7_Energy_Gap_ev 7.297

PM7_Global_Hardness_ev 3.6485

PM7_Global_Softness_ev 0.27408524050979854

PM7_Chemical_Potential_ev -4.7655

PM7_Electronigativity_ev 4.7655

PM7_Back_Donation_Energy_ev -0.912125

PM7_Electrophilicity_ev 3.112236569823215

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

SMILES c1ccc(cc1)C2=NN(C3(O2)c4cc(ccc4NC3=O)Cl)c5cccc(c5)Cl

Canonical_SMILES Clc1cccc(c1)N1N=C(O[C@@]21C(=O)Nc1c2cc(Cl)cc1)c1ccccc1

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

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

AuxInfo 1/1/N:1,2,3,4,5,6,9,7,10,8,12,11,13,18,17,15,14,16,19,20,21,28,27,23,22,24,25,26/E:(2,3)(5,6)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCCCCCCNNNOOClClHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;d8;;;d5s6;s11;s7d12;s8d14;s10d11;d9s12;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;3.1146,6.6684,0;-.8675,1.5027,0;.8675,1.5027,0;2.5233,5.8619,0;-.8955,7.0826,0;2.7071,7.5873,0;.0181,7.4893,0;.7226,5.907,0;1.1211,6.8839,0;0,2.0104,0;-.191,5.5003,0;1.5286,5.965,0;-1,6.0881,0;.8271,6.9016,0;1.7083,7.6997,0;0,3.0104,0;-1.5,4.5492,0;-.5,4.5492,0;.809,3.5982,0;-1.809,5.5003,0;.5,4.5492,0;-2.0878,3.7402,0;-.809,3.5982,0;1.7406,7.3083,0;1.3029,8.6138,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.6118,6.6147,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.726,5.4049,0;-1.3,7.3765,0;3.0028,7.9905,0;.0703,7.9866,0;1.1271,5.6131,0;.6238,6.9354,0;-2.2845,5.6548,0;

Duplicates CHEMBL5195391

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195391.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195391.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195391.sdf

Formula	C₂₁H₁₃Cl₂N₃O₂
MW	410.26
InChIKey	AACBAPLETQGBHQ-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	46.16565
PM7_Total_Energy_ev	-4435.57477
PM7_Electronic_Energy_ev	-35819.59473
PM7_Dipole_Debye	3.02668
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.414
PM7_LUMO_Energy_ev	-1.117
PM7_COSMO_Area_square_ang	378.76
PM7_COSMO_Volue_cubic_ang	438.17
PM7_Electron_Affinity_ev	1.117
PM7_Ionization_Energy_ev	8.414
PM7_Energy_Gap_ev	7.297
PM7_Global_Hardness_ev	3.6485
PM7_Global_Softness_ev	0.27408524050979854
PM7_Chemical_Potential_ev	-4.7655
PM7_Electronigativity_ev	4.7655
PM7_Back_Donation_Energy_ev	-0.912125
PM7_Electrophilicity_ev	3.112236569823215
OPENEYE_Name	(2~{R})-5'-chloro-3-(3-chlorophenyl)-5-phenyl-spiro[1,3,4-oxadiazole-2,3'-indoline]-2'-one
SMILES	c1ccc(cc1)C2=NN(C3(O2)c4cc(ccc4NC3=O)Cl)c5cccc(c5)Cl
Canonical_SMILES	Clc1cccc(c1)N1N=C(O[C@@]21C(=O)Nc1c2cc(Cl)cc1)c1ccccc1
InChI	1/C21H13Cl2N3O2/c22-14-7-4-8-16(11-14)26-21(28-19(25-26)13-5-2-1-3-6-13)17-12-15(23)9-10-18(17)24-20(21)27/h1-12H,(H,24,27)/f/h24H
InChI_3D	1S/C21H13Cl2N3O2/c22-14-7-4-8-16(11-14)26-21(28-19(25-26)13-5-2-1-3-6-13)17-12-15(23)9-10-18(17)24-20(21)27/h1-12H,(H,24,27)/t21-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,9,7,10,8,12,11,13,18,17,15,14,16,19,20,21,28,27,23,22,24,25,26/E:(2,3)(5,6)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCCCCCCNNNOOClClHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;d8;;;d5s6;s11;s7d12;s8d14;s10d11;d9s12;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;3.1146,6.6684,0;-.8675,1.5027,0;.8675,1.5027,0;2.5233,5.8619,0;-.8955,7.0826,0;2.7071,7.5873,0;.0181,7.4893,0;.7226,5.907,0;1.1211,6.8839,0;0,2.0104,0;-.191,5.5003,0;1.5286,5.965,0;-1,6.0881,0;.8271,6.9016,0;1.7083,7.6997,0;0,3.0104,0;-1.5,4.5492,0;-.5,4.5492,0;.809,3.5982,0;-1.809,5.5003,0;.5,4.5492,0;-2.0878,3.7402,0;-.809,3.5982,0;1.7406,7.3083,0;1.3029,8.6138,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.6118,6.6147,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.726,5.4049,0;-1.3,7.3765,0;3.0028,7.9905,0;.0703,7.9866,0;1.1271,5.6131,0;.6238,6.9354,0;-2.2845,5.6548,0;
Duplicates	CHEMBL5195391
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195391.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195391.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195391.sdf