CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194090 (2536662)

Formula C₂₁H₁₄ClN₃O₂

MW 375.81

InChIKey NCPYWXRMDNXMIP-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 27

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 6.08

logP 3.9821

PSA 53.93

MR 113.76

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 54.19099

PM7_Total_Energy_ev -4182.09034

PM7_Electronic_Energy_ev -33591.70506

PM7_Dipole_Debye 4.20314

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.299

PM7_LUMO_Energy_ev -0.808

PM7_COSMO_Area_square_ang 359.9

PM7_COSMO_Volue_cubic_ang 415.91

PM7_Electron_Affinity_ev 0.808

PM7_Ionization_Energy_ev 8.299

PM7_Energy_Gap_ev 7.491

PM7_Global_Hardness_ev 3.7455

PM7_Global_Softness_ev 0.2669870511280203

PM7_Chemical_Potential_ev -4.5535

PM7_Electronigativity_ev 4.5535

PM7_Back_Donation_Energy_ev -0.936375

PM7_Electrophilicity_ev 2.7679031170738218

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

SMILES c1ccc(cc1)C2=NN(C3(O2)c4ccccc4NC3=O)c5cccc(c5)Cl

Canonical_SMILES Clc1cccc(c1)N1N=C(O[C@]21C(=O)Nc1c2cccc1)c1ccccc1

InChI 1/C21H14ClN3O2/c22-15-9-6-10-16(13-15)25-21(17-11-4-5-12-18(17)23-20(21)26)27-19(24-25)14-7-2-1-3-8-14/h1-13H,(H,23,26)/f/h23H

InChI_3D 1S/C21H14ClN3O2/c22-15-9-6-10-16(13-15)25-21(17-11-4-5-12-18(17)23-20(21)26)27-19(24-25)14-7-2-1-3-8-14/h1-13H,(H,23,26)/t21-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,12,11,9,10,13,14,18,16,15,17,19,20,21,27,23,22,24,25,26/E:(2,3)(7,8)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2;d3;s4;s5;d6;s6;;d7s8;d9;s11d13;d10s15;d12s13;s14;;s15s20;d19;s17s20;s16s21s22;d20;s19s21;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;.8271,6.9016,0;.0181,7.4893,0;3.1146,6.6684,0;-.8675,1.5027,0;.8675,1.5027,0;.7226,5.907,0;-.8955,7.0826,0;2.5233,5.8619,0;2.7071,7.5873,0;1.1211,6.8839,0;0,2.0104,0;-.191,5.5003,0;1.5286,5.965,0;-1,6.0881,0;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;1.3029,8.6138,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.2839,7.1049,0;.0703,7.9866,0;3.6118,6.6147,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.1271,5.6131,0;-1.3,7.3765,0;2.726,5.4049,0;3.0028,7.9905,0;.6238,6.9354,0;-2.2845,5.6548,0;

Duplicates CHEMBL5194090

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194090.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194090.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194090.sdf

Formula	C₂₁H₁₄ClN₃O₂
MW	375.81
InChIKey	NCPYWXRMDNXMIP-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	27
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	6.08
logP	3.9821
PSA	53.93
MR	113.76
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	54.19099
PM7_Total_Energy_ev	-4182.09034
PM7_Electronic_Energy_ev	-33591.70506
PM7_Dipole_Debye	4.20314
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.299
PM7_LUMO_Energy_ev	-0.808
PM7_COSMO_Area_square_ang	359.9
PM7_COSMO_Volue_cubic_ang	415.91
PM7_Electron_Affinity_ev	0.808
PM7_Ionization_Energy_ev	8.299
PM7_Energy_Gap_ev	7.491
PM7_Global_Hardness_ev	3.7455
PM7_Global_Softness_ev	0.2669870511280203
PM7_Chemical_Potential_ev	-4.5535
PM7_Electronigativity_ev	4.5535
PM7_Back_Donation_Energy_ev	-0.936375
PM7_Electrophilicity_ev	2.7679031170738218
OPENEYE_Name	(2~{S})-3-(3-chlorophenyl)-5-phenyl-spiro[1,3,4-oxadiazole-2,3'-indoline]-2'-one
SMILES	c1ccc(cc1)C2=NN(C3(O2)c4ccccc4NC3=O)c5cccc(c5)Cl
Canonical_SMILES	Clc1cccc(c1)N1N=C(O[C@]21C(=O)Nc1c2cccc1)c1ccccc1
InChI	1/C21H14ClN3O2/c22-15-9-6-10-16(13-15)25-21(17-11-4-5-12-18(17)23-20(21)26)27-19(24-25)14-7-2-1-3-8-14/h1-13H,(H,23,26)/f/h23H
InChI_3D	1S/C21H14ClN3O2/c22-15-9-6-10-16(13-15)25-21(17-11-4-5-12-18(17)23-20(21)26)27-19(24-25)14-7-2-1-3-8-14/h1-13H,(H,23,26)/t21-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,12,11,9,10,13,14,18,16,15,17,19,20,21,27,23,22,24,25,26/E:(2,3)(7,8)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2;d3;s4;s5;d6;s6;;d7s8;d9;s11d13;d10s15;d12s13;s14;;s15s20;d19;s17s20;s16s21s22;d20;s19s21;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;.8271,6.9016,0;.0181,7.4893,0;3.1146,6.6684,0;-.8675,1.5027,0;.8675,1.5027,0;.7226,5.907,0;-.8955,7.0826,0;2.5233,5.8619,0;2.7071,7.5873,0;1.1211,6.8839,0;0,2.0104,0;-.191,5.5003,0;1.5286,5.965,0;-1,6.0881,0;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;1.3029,8.6138,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.2839,7.1049,0;.0703,7.9866,0;3.6118,6.6147,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.1271,5.6131,0;-1.3,7.3765,0;2.726,5.4049,0;3.0028,7.9905,0;.6238,6.9354,0;-2.2845,5.6548,0;
Duplicates	CHEMBL5194090
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194090.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194090.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194090.sdf