CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190003 (2532164)

Formula C₁₉H₁₁BrN₂O₃

MW 395.21

InChIKey XJWSIELTFSZAQL-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 39

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.83

logP 4.4078

PSA 83.05

MR 98.1335

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.11522

PM7_Total_Energy_ev -3962.02809

PM7_Electronic_Energy_ev -28265.20558

PM7_Dipole_Debye 2.55055

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.154

PM7_LUMO_Energy_ev -1.517

PM7_COSMO_Area_square_ang 339.59

PM7_COSMO_Volue_cubic_ang 386.27

PM7_Electron_Affinity_ev 1.517

PM7_Ionization_Energy_ev 9.154

PM7_Energy_Gap_ev 7.637

PM7_Global_Hardness_ev 3.8185

PM7_Global_Softness_ev 0.261882938326568

PM7_Chemical_Potential_ev -5.3355

PM7_Electronigativity_ev 5.3355

PM7_Back_Donation_Energy_ev -0.954625

PM7_Electrophilicity_ev 3.727584162629305

OPENEYE_Name 1-(2-bromobenzoyl)-9~{H}-pyrido[3,4-b]indole-6-carboxylic acid

SMILES c1ccc(c(c1)C(=O)c2c3c(ccn2)c4cc(ccc4[nH]3)C(=O)O)Br

Canonical_SMILES Brc1ccccc1C(=O)c1nccc2c1[nH]c1c2cc(cc1)C(=O)O

InChI 1/C19H11BrN2O3/c20-14-4-2-1-3-12(14)18(23)17-16-11(7-8-21-17)13-9-10(19(24)25)5-6-15(13)22-16/h1-9,22H,(H,24,25)/f/h24H

InChI_3D 1S/C19H11BrN2O3/c20-14-4-2-1-3-12(14)18(23)17-16-11(7-8-21-17)13-9-10(19(24)25)5-6-15(13)22-16/h1-9,22H,(H,24,25)

AuxInfo 1/1/N:1,2,3,6,4,5,7,9,8,12,10,13,11,16,14,15,17,18,19,25,20,21,22,23,24/E:(24,25)/F:1,2,3,6,4,5,7,9,8,12,10,13,11,16,14,15,17,18,19,25,20,21,22,24,23/rA:36nCCCCCCCCCCCCCCCCCCCNNOOOBrHHHHHHHHHHH/rB:d1;s1;;d4;s2;;;d7;s7;s8s10;s4d8;d3;s5d11;d10;d6s13;s15;s13s17;s12;s9d17;s14s15;d18;d19;s19;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s24;/rC:6.5202,4.0301,0;7.1942,3.2913,0;5.5422,3.8215,0;-.3143,.9606,0;.3605,1.7075,0;6.8871,2.3342,0;3.3258,-.2052,0;.9816,-.2059,0;4.3095,.0013,0;2.6563,.5419,0;1.6513,.5386,0;;5.2351,2.8643,0;1.3429,1.4971,0;2.9705,1.497,0;5.906,2.1159,0;3.9487,1.7045,0;4.2571,2.6558,0;-.6674,-.7447,0;4.6201,.9615,0;2.1552,2.0893,0;3.5874,3.3985,0;-1.646,-.5391,0;-.3561,-1.695,0;5.6004,1.1637,0;6.673,4.5062,0;7.6828,3.3978,0;5.2068,4.1923,0;-.8034,1.0645,0;.2068,2.1833,0;7.2241,1.9648,0;3.1701,-.6804,0;1.1369,-.6812,0;4.6438,-.3705,0;2.1548,2.5893,0;-.6898,-2.0674,0;

Duplicates CHEMBL5190003

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190003.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190003.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190003.sdf

Formula	C₁₉H₁₁BrN₂O₃
MW	395.21
InChIKey	XJWSIELTFSZAQL-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	39
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.83
logP	4.4078
PSA	83.05
MR	98.1335
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.11522
PM7_Total_Energy_ev	-3962.02809
PM7_Electronic_Energy_ev	-28265.20558
PM7_Dipole_Debye	2.55055
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.154
PM7_LUMO_Energy_ev	-1.517
PM7_COSMO_Area_square_ang	339.59
PM7_COSMO_Volue_cubic_ang	386.27
PM7_Electron_Affinity_ev	1.517
PM7_Ionization_Energy_ev	9.154
PM7_Energy_Gap_ev	7.637
PM7_Global_Hardness_ev	3.8185
PM7_Global_Softness_ev	0.261882938326568
PM7_Chemical_Potential_ev	-5.3355
PM7_Electronigativity_ev	5.3355
PM7_Back_Donation_Energy_ev	-0.954625
PM7_Electrophilicity_ev	3.727584162629305
OPENEYE_Name	1-(2-bromobenzoyl)-9~{H}-pyrido[3,4-b]indole-6-carboxylic acid
SMILES	c1ccc(c(c1)C(=O)c2c3c(ccn2)c4cc(ccc4[nH]3)C(=O)O)Br
Canonical_SMILES	Brc1ccccc1C(=O)c1nccc2c1[nH]c1c2cc(cc1)C(=O)O
InChI	1/C19H11BrN2O3/c20-14-4-2-1-3-12(14)18(23)17-16-11(7-8-21-17)13-9-10(19(24)25)5-6-15(13)22-16/h1-9,22H,(H,24,25)/f/h24H
InChI_3D	1S/C19H11BrN2O3/c20-14-4-2-1-3-12(14)18(23)17-16-11(7-8-21-17)13-9-10(19(24)25)5-6-15(13)22-16/h1-9,22H,(H,24,25)
AuxInfo	1/1/N:1,2,3,6,4,5,7,9,8,12,10,13,11,16,14,15,17,18,19,25,20,21,22,23,24/E:(24,25)/F:1,2,3,6,4,5,7,9,8,12,10,13,11,16,14,15,17,18,19,25,20,21,22,24,23/rA:36nCCCCCCCCCCCCCCCCCCCNNOOOBrHHHHHHHHHHH/rB:d1;s1;;d4;s2;;;d7;s7;s8s10;s4d8;d3;s5d11;d10;d6s13;s15;s13s17;s12;s9d17;s14s15;d18;d19;s19;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s24;/rC:6.5202,4.0301,0;7.1942,3.2913,0;5.5422,3.8215,0;-.3143,.9606,0;.3605,1.7075,0;6.8871,2.3342,0;3.3258,-.2052,0;.9816,-.2059,0;4.3095,.0013,0;2.6563,.5419,0;1.6513,.5386,0;;5.2351,2.8643,0;1.3429,1.4971,0;2.9705,1.497,0;5.906,2.1159,0;3.9487,1.7045,0;4.2571,2.6558,0;-.6674,-.7447,0;4.6201,.9615,0;2.1552,2.0893,0;3.5874,3.3985,0;-1.646,-.5391,0;-.3561,-1.695,0;5.6004,1.1637,0;6.673,4.5062,0;7.6828,3.3978,0;5.2068,4.1923,0;-.8034,1.0645,0;.2068,2.1833,0;7.2241,1.9648,0;3.1701,-.6804,0;1.1369,-.6812,0;4.6438,-.3705,0;2.1548,2.5893,0;-.6898,-2.0674,0;
Duplicates	CHEMBL5190003
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190003.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190003.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190003.sdf