CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189098 (2531132)

Formula C₁₉H₁₂BrN₃O₂

MW 394.23

InChIKey VPBBCDMLICVBAG-QVUQFMIFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.58

logP 4.5088

PSA 88.84

MR 99.2691

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.53331

PM7_Total_Energy_ev -3866.47728

PM7_Electronic_Energy_ev -28155.47159

PM7_Dipole_Debye 4.61434

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.068

PM7_LUMO_Energy_ev -1.482

PM7_COSMO_Area_square_ang 343.44

PM7_COSMO_Volue_cubic_ang 390.23

PM7_Electron_Affinity_ev 1.482

PM7_Ionization_Energy_ev 9.068

PM7_Energy_Gap_ev 7.586

PM7_Global_Hardness_ev 3.793

PM7_Global_Softness_ev 0.2636435539151068

PM7_Chemical_Potential_ev -5.275

PM7_Electronigativity_ev 5.275

PM7_Back_Donation_Energy_ev -0.94825

PM7_Electrophilicity_ev 3.6680233324545215

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

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

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

InChI 1/C19H12BrN3O2/c20-14-4-2-1-3-12(14)18(24)17-16-11(7-8-22-17)13-9-10(19(21)25)5-6-15(13)23-16/h1-9,23H,(H2,21,25)/f/h21H2

InChI_3D 1S/C19H12BrN3O2/c20-14-4-2-1-3-12(14)18(24)17-16-11(7-8-22-17)13-9-10(19(21)25)5-6-15(13)23-16/h1-9,23H,(H2,21,25)

AuxInfo 1/1/N:1,2,3,6,4,5,7,9,8,12,10,13,11,16,14,15,17,18,19,25,22,20,21,23,24/F:m/rA:37nCCCCCCCCCCCCCCCCCCCNNNOOBrHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;;d7;s7;s8s10;s4d8;d3;s5d11;d10;d6s13;s15;s13s17;s12;s9d17;s14s15;s19;d18;d19;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s22;s22;/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;-.3561,-1.695,0;3.5874,3.3985,0;-1.646,-.5391,0;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;.1332,-1.7978,0;-.6898,-2.0674,0;

Duplicates CHEMBL5189098

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189098.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189098.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189098.sdf

Formula	C₁₉H₁₂BrN₃O₂
MW	394.23
InChIKey	VPBBCDMLICVBAG-QVUQFMIFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.58
logP	4.5088
PSA	88.84
MR	99.2691
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.53331
PM7_Total_Energy_ev	-3866.47728
PM7_Electronic_Energy_ev	-28155.47159
PM7_Dipole_Debye	4.61434
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.068
PM7_LUMO_Energy_ev	-1.482
PM7_COSMO_Area_square_ang	343.44
PM7_COSMO_Volue_cubic_ang	390.23
PM7_Electron_Affinity_ev	1.482
PM7_Ionization_Energy_ev	9.068
PM7_Energy_Gap_ev	7.586
PM7_Global_Hardness_ev	3.793
PM7_Global_Softness_ev	0.2636435539151068
PM7_Chemical_Potential_ev	-5.275
PM7_Electronigativity_ev	5.275
PM7_Back_Donation_Energy_ev	-0.94825
PM7_Electrophilicity_ev	3.6680233324545215
OPENEYE_Name	1-(2-bromobenzoyl)-9~{H}-pyrido[3,4-b]indole-6-carboxamide
SMILES	c1ccc(c(c1)C(=O)c2c3c(ccn2)c4cc(ccc4[nH]3)C(=O)N)Br
Canonical_SMILES	Brc1ccccc1C(=O)c1nccc2c1[nH]c1c2cc(cc1)C(=O)N
InChI	1/C19H12BrN3O2/c20-14-4-2-1-3-12(14)18(24)17-16-11(7-8-22-17)13-9-10(19(21)25)5-6-15(13)23-16/h1-9,23H,(H2,21,25)/f/h21H2
InChI_3D	1S/C19H12BrN3O2/c20-14-4-2-1-3-12(14)18(24)17-16-11(7-8-22-17)13-9-10(19(21)25)5-6-15(13)23-16/h1-9,23H,(H2,21,25)
AuxInfo	1/1/N:1,2,3,6,4,5,7,9,8,12,10,13,11,16,14,15,17,18,19,25,22,20,21,23,24/F:m/rA:37nCCCCCCCCCCCCCCCCCCCNNNOOBrHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;;d7;s7;s8s10;s4d8;d3;s5d11;d10;d6s13;s15;s13s17;s12;s9d17;s14s15;s19;d18;d19;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s22;s22;/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;-.3561,-1.695,0;3.5874,3.3985,0;-1.646,-.5391,0;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;.1332,-1.7978,0;-.6898,-2.0674,0;
Duplicates	CHEMBL5189098
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189098.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189098.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189098.sdf