CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189548 (2531635)

Formula C₁₈H₁₁BrN₂O₂

MW 367.2

InChIKey OVAHZWIZZXEUFD-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 37

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.02

logP 4.8438

PSA 65.98

MR 93.695

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.19092

PM7_Total_Energy_ev -3543.91133

PM7_Electronic_Energy_ev -24812.70738

PM7_Dipole_Debye 4.42287

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.958

PM7_LUMO_Energy_ev -1.228

PM7_COSMO_Area_square_ang 328.03

PM7_COSMO_Volue_cubic_ang 358.2

PM7_Electron_Affinity_ev 1.228

PM7_Ionization_Energy_ev 8.958

PM7_Energy_Gap_ev 7.73

PM7_Global_Hardness_ev 3.865

PM7_Global_Softness_ev 0.258732212160414

PM7_Chemical_Potential_ev -5.093

PM7_Electronigativity_ev 5.093

PM7_Back_Donation_Energy_ev -0.96625

PM7_Electrophilicity_ev 3.355582018111255

OPENEYE_Name 1-(4-bromophenyl)-9~{H}-pyrido[3,4-b]indole-3-carboxylic acid

SMILES c1ccc2c(c1)c3cc(nc(c3[nH]2)c4ccc(cc4)Br)C(=O)O

Canonical_SMILES Brc1ccc(cc1)c1nc(cc2c1[nH]c1c2cccc1)C(=O)O

InChI 1/C18H11BrN2O2/c19-11-7-5-10(6-8-11)16-17-13(9-15(21-16)18(22)23)12-3-1-2-4-14(12)20-17/h1-9,20H,(H,22,23)/f/h22H

InChI_3D 1S/C18H11BrN2O2/c19-11-7-5-10(6-8-11)16-17-13(9-15(21-16)18(22)23)12-3-1-2-4-14(12)20-17/h1-9,20H,(H,22,23)

AuxInfo 1/1/N:1,2,3,6,4,5,7,8,9,12,15,10,11,13,17,16,14,18,23,20,19,21,22/E:(5,6)(7,8)(22,23)/F:1,2,3,6,4,5,7,8,9,12,15,10,11,13,17,16,14,18,23,20,19,22,21/E:(5,6)(7,8)/rA:34nCCCCCCCCCCCCCCCCCCNNOOBrHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;d9s10;s4d5;d6s10;s11;s7d8;s12d14;s9;s17;s16d17;s13s14;d18;s18;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s22;/rC:;-.3143,.9606,0;.9816,-.2059,0;3.5853,3.3965,0;5.2357,2.8615,0;.3605,1.7075,0;3.8952,4.3527,0;5.5457,3.8177,0;3.3258,-.2052,0;1.6513,.5386,0;2.6563,.5419,0;4.2571,2.6558,0;1.3429,1.4971,0;2.9705,1.497,0;4.877,4.5682,0;3.9487,1.7045,0;4.3095,.0013,0;4.9782,-.7423,0;4.6201,.9615,0;2.1552,2.0893,0;4.6686,-1.6931,0;5.9565,-.5349,0;5.1854,5.5195,0;-.3337,-.3724,0;-.8034,1.0645,0;1.1369,-.6812,0;3.0964,3.2915,0;5.57,2.4897,0;.2068,2.1833,0;3.5593,4.7231,0;6.035,3.9206,0;3.1701,-.6803,0;2.1548,2.5893,0;6.2908,-.9067,0;

Duplicates CHEMBL5189548

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189548.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189548.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189548.sdf

Formula	C₁₈H₁₁BrN₂O₂
MW	367.2
InChIKey	OVAHZWIZZXEUFD-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	37
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.02
logP	4.8438
PSA	65.98
MR	93.695
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.19092
PM7_Total_Energy_ev	-3543.91133
PM7_Electronic_Energy_ev	-24812.70738
PM7_Dipole_Debye	4.42287
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.958
PM7_LUMO_Energy_ev	-1.228
PM7_COSMO_Area_square_ang	328.03
PM7_COSMO_Volue_cubic_ang	358.2
PM7_Electron_Affinity_ev	1.228
PM7_Ionization_Energy_ev	8.958
PM7_Energy_Gap_ev	7.73
PM7_Global_Hardness_ev	3.865
PM7_Global_Softness_ev	0.258732212160414
PM7_Chemical_Potential_ev	-5.093
PM7_Electronigativity_ev	5.093
PM7_Back_Donation_Energy_ev	-0.96625
PM7_Electrophilicity_ev	3.355582018111255
OPENEYE_Name	1-(4-bromophenyl)-9~{H}-pyrido[3,4-b]indole-3-carboxylic acid
SMILES	c1ccc2c(c1)c3cc(nc(c3[nH]2)c4ccc(cc4)Br)C(=O)O
Canonical_SMILES	Brc1ccc(cc1)c1nc(cc2c1[nH]c1c2cccc1)C(=O)O
InChI	1/C18H11BrN2O2/c19-11-7-5-10(6-8-11)16-17-13(9-15(21-16)18(22)23)12-3-1-2-4-14(12)20-17/h1-9,20H,(H,22,23)/f/h22H
InChI_3D	1S/C18H11BrN2O2/c19-11-7-5-10(6-8-11)16-17-13(9-15(21-16)18(22)23)12-3-1-2-4-14(12)20-17/h1-9,20H,(H,22,23)
AuxInfo	1/1/N:1,2,3,6,4,5,7,8,9,12,15,10,11,13,17,16,14,18,23,20,19,21,22/E:(5,6)(7,8)(22,23)/F:1,2,3,6,4,5,7,8,9,12,15,10,11,13,17,16,14,18,23,20,19,22,21/E:(5,6)(7,8)/rA:34nCCCCCCCCCCCCCCCCCCNNOOBrHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;d9s10;s4d5;d6s10;s11;s7d8;s12d14;s9;s17;s16d17;s13s14;d18;s18;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s22;/rC:;-.3143,.9606,0;.9816,-.2059,0;3.5853,3.3965,0;5.2357,2.8615,0;.3605,1.7075,0;3.8952,4.3527,0;5.5457,3.8177,0;3.3258,-.2052,0;1.6513,.5386,0;2.6563,.5419,0;4.2571,2.6558,0;1.3429,1.4971,0;2.9705,1.497,0;4.877,4.5682,0;3.9487,1.7045,0;4.3095,.0013,0;4.9782,-.7423,0;4.6201,.9615,0;2.1552,2.0893,0;4.6686,-1.6931,0;5.9565,-.5349,0;5.1854,5.5195,0;-.3337,-.3724,0;-.8034,1.0645,0;1.1369,-.6812,0;3.0964,3.2915,0;5.57,2.4897,0;.2068,2.1833,0;3.5593,4.7231,0;6.035,3.9206,0;3.1701,-.6803,0;2.1548,2.5893,0;6.2908,-.9067,0;
Duplicates	CHEMBL5189548
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189548.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189548.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189548.sdf