CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185895 (2527713)

Formula C₁₉H₁₇BrClN₃O₂

MW 434.72

InChIKey PQINORFQCPVLAP-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 46

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 6.59

logP 4.7424

PSA 53.93

MR 115.941

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.64748

PM7_Total_Energy_ev -4200.34826

PM7_Electronic_Energy_ev -34714.55994

PM7_Dipole_Debye 3.38329

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.361

PM7_LUMO_Energy_ev -1.045

PM7_COSMO_Area_square_ang 367.75

PM7_COSMO_Volue_cubic_ang 439.81

PM7_Electron_Affinity_ev 1.045

PM7_Ionization_Energy_ev 8.361

PM7_Energy_Gap_ev 7.316

PM7_Global_Hardness_ev 3.658

PM7_Global_Softness_ev 0.2733734281027884

PM7_Chemical_Potential_ev -4.703

PM7_Electronigativity_ev 4.703

PM7_Back_Donation_Energy_ev -0.9145

PM7_Electrophilicity_ev 3.0232653089119736

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

SMILES c1cc(cc(c1)Cl)N2C3(c4cc(ccc4NC3=O)Br)OC(=N2)C(C)(C)C

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

InChI 1/C19H17BrClN3O2/c1-18(2,3)17-23-24(13-6-4-5-12(21)10-13)19(26-17)14-9-11(20)7-8-15(14)22-16(19)25/h4-10H,1-3H3,(H,22,25)/f/h22H

InChI_3D 1S/C19H17BrClN3O2/c1-18(2,3)17-23-24(13-6-4-5-12(21)10-13)19(26-17)14-9-11(20)7-8-15(14)22-16(19)25/h4-10H,1-3H3,(H,22,25)/t19-/m1/s1

AuxInfo 1/1/N:16,17,18,1,4,2,5,3,6,7,12,11,9,8,10,13,14,19,15,26,25,21,20,22,23,24/E:(1,2,3)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCCCNNNOOClBrHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s6;s2d7;s3d8;d4s7;s5d6;;;s8s13;;;;s14s16s17s18;d14;s10s13;s9s15s20;d13;s14s15;s11;s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;/rC:-.8675,.4975,0;;2.6304,2.5019,0;-.8675,1.5027,0;1.6304,2.5033,0;1.6279,.7713,0;.8675,1.5027,0;2.6279,.7698,0;.8675,.4975,0;3.1291,1.6351,0;0,2.0104,0;1.1291,1.638,0;4.21,.4311,0;3.4627,-1.5837,0;3.2959,.0257,0;2.954,-2.9032,0;4.7822,-2.0924,0;4.2735,-3.412,0;3.8681,-2.4978,0;2.4849,-1.3744,0;4.107,1.4258,0;2.3818,-.3797,0;5.0753,-.0701,0;3.964,-.7184,0;0,3.0104,0;.1291,1.6395,0;-1.3001,.2469,0;0,-.5,0;2.881,2.9345,0;-1.3012,1.7514,0;1.381,2.9367,0;1.3772,.3386,0;1.3012,1.7514,0;2.7513,-2.4462,0;3.1567,-3.3603,0;2.4969,-3.106,0;4.985,-2.5495,0;4.5795,-1.6354,0;5.2393,-1.8897,0;3.8165,-3.6147,0;4.4762,-3.869,0;4.7306,-3.2093,0;4.479,1.7598,0;

Duplicates CHEMBL5185895

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185895.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185895.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185895.sdf

Formula	C₁₉H₁₇BrClN₃O₂
MW	434.72
InChIKey	PQINORFQCPVLAP-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	46
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	6.59
logP	4.7424
PSA	53.93
MR	115.941
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.64748
PM7_Total_Energy_ev	-4200.34826
PM7_Electronic_Energy_ev	-34714.55994
PM7_Dipole_Debye	3.38329
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.361
PM7_LUMO_Energy_ev	-1.045
PM7_COSMO_Area_square_ang	367.75
PM7_COSMO_Volue_cubic_ang	439.81
PM7_Electron_Affinity_ev	1.045
PM7_Ionization_Energy_ev	8.361
PM7_Energy_Gap_ev	7.316
PM7_Global_Hardness_ev	3.658
PM7_Global_Softness_ev	0.2733734281027884
PM7_Chemical_Potential_ev	-4.703
PM7_Electronigativity_ev	4.703
PM7_Back_Donation_Energy_ev	-0.9145
PM7_Electrophilicity_ev	3.0232653089119736
OPENEYE_Name	(2~{R})-5'-bromo-5-~{tert}-butyl-3-(3-chlorophenyl)spiro[1,3,4-oxadiazole-2,3'-indoline]-2'-one
SMILES	c1cc(cc(c1)Cl)N2C3(c4cc(ccc4NC3=O)Br)OC(=N2)C(C)(C)C
Canonical_SMILES	Clc1cccc(c1)N1N=C(O[C@@]21C(=O)Nc1c2cc(Br)cc1)C(C)(C)C
InChI	1/C19H17BrClN3O2/c1-18(2,3)17-23-24(13-6-4-5-12(21)10-13)19(26-17)14-9-11(20)7-8-15(14)22-16(19)25/h4-10H,1-3H3,(H,22,25)/f/h22H
InChI_3D	1S/C19H17BrClN3O2/c1-18(2,3)17-23-24(13-6-4-5-12(21)10-13)19(26-17)14-9-11(20)7-8-15(14)22-16(19)25/h4-10H,1-3H3,(H,22,25)/t19-/m1/s1
AuxInfo	1/1/N:16,17,18,1,4,2,5,3,6,7,12,11,9,8,10,13,14,19,15,26,25,21,20,22,23,24/E:(1,2,3)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCCCNNNOOClBrHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s6;s2d7;s3d8;d4s7;s5d6;;;s8s13;;;;s14s16s17s18;d14;s10s13;s9s15s20;d13;s14s15;s11;s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;/rC:-.8675,.4975,0;;2.6304,2.5019,0;-.8675,1.5027,0;1.6304,2.5033,0;1.6279,.7713,0;.8675,1.5027,0;2.6279,.7698,0;.8675,.4975,0;3.1291,1.6351,0;0,2.0104,0;1.1291,1.638,0;4.21,.4311,0;3.4627,-1.5837,0;3.2959,.0257,0;2.954,-2.9032,0;4.7822,-2.0924,0;4.2735,-3.412,0;3.8681,-2.4978,0;2.4849,-1.3744,0;4.107,1.4258,0;2.3818,-.3797,0;5.0753,-.0701,0;3.964,-.7184,0;0,3.0104,0;.1291,1.6395,0;-1.3001,.2469,0;0,-.5,0;2.881,2.9345,0;-1.3012,1.7514,0;1.381,2.9367,0;1.3772,.3386,0;1.3012,1.7514,0;2.7513,-2.4462,0;3.1567,-3.3603,0;2.4969,-3.106,0;4.985,-2.5495,0;4.5795,-1.6354,0;5.2393,-1.8897,0;3.8165,-3.6147,0;4.4762,-3.869,0;4.7306,-3.2093,0;4.479,1.7598,0;
Duplicates	CHEMBL5185895
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185895.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185895.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185895.sdf