CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185419 (2527200)

Formula C₁₇H₁₁BrN₂

MW 323.19

InChIKey NJFUWCMQHQBDOP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 34

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.92

logP 5.1456

PSA 28.68

MR 86.7357

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 100.20118

PM7_Total_Energy_ev -2830.28387

PM7_Electronic_Energy_ev -19357.32995

PM7_Dipole_Debye 3.41613

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.652

PM7_LUMO_Energy_ev -0.991

PM7_COSMO_Area_square_ang 296

PM7_COSMO_Volue_cubic_ang 322.24

PM7_Electron_Affinity_ev 0.991

PM7_Ionization_Energy_ev 8.652

PM7_Energy_Gap_ev 7.661

PM7_Global_Hardness_ev 3.8305

PM7_Global_Softness_ev 0.26106252447461165

PM7_Chemical_Potential_ev -4.8215

PM7_Electronigativity_ev 4.8215

PM7_Back_Donation_Energy_ev -0.957625

PM7_Electrophilicity_ev 3.0344422725492755

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

SMILES c1ccc2c(c1)c3ccnc(c3[nH]2)c4ccc(cc4)Br

Canonical_SMILES Brc1ccc(cc1)c1nccc2c1[nH]c1c2cccc1

InChI 1/C17H11BrN2/c18-12-7-5-11(6-8-12)16-17-14(9-10-19-16)13-3-1-2-4-15(13)20-17/h1-10,20H

InChI_3D 1S/C17H11BrN2/c18-12-7-5-11(6-8-12)16-17-14(9-10-19-16)13-3-1-2-4-15(13)20-17/h1-10,20H

AuxInfo 1/0/N:1,2,3,6,4,5,7,8,9,10,13,16,11,12,14,17,15,20,18,19/E:(5,6)(7,8)/rA:31nCCCCCCCCCCCCCCCCCNNBrHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d9;d3;s9s11;s4d5;d6s11;d12;s7d8;s13s15;s10d17;s14s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;/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;4.3095,.0013,0;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;4.6201,.9615,0;2.1552,2.0893,0;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;4.6438,-.3705,0;2.1548,2.5893,0;

Duplicates CHEMBL5185419

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185419.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185419.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185419.sdf

Formula	C₁₇H₁₁BrN₂
MW	323.19
InChIKey	NJFUWCMQHQBDOP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	34
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.92
logP	5.1456
PSA	28.68
MR	86.7357
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	100.20118
PM7_Total_Energy_ev	-2830.28387
PM7_Electronic_Energy_ev	-19357.32995
PM7_Dipole_Debye	3.41613
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.652
PM7_LUMO_Energy_ev	-0.991
PM7_COSMO_Area_square_ang	296
PM7_COSMO_Volue_cubic_ang	322.24
PM7_Electron_Affinity_ev	0.991
PM7_Ionization_Energy_ev	8.652
PM7_Energy_Gap_ev	7.661
PM7_Global_Hardness_ev	3.8305
PM7_Global_Softness_ev	0.26106252447461165
PM7_Chemical_Potential_ev	-4.8215
PM7_Electronigativity_ev	4.8215
PM7_Back_Donation_Energy_ev	-0.957625
PM7_Electrophilicity_ev	3.0344422725492755
OPENEYE_Name	1-(4-bromophenyl)-9~{H}-pyrido[3,4-b]indole
SMILES	c1ccc2c(c1)c3ccnc(c3[nH]2)c4ccc(cc4)Br
Canonical_SMILES	Brc1ccc(cc1)c1nccc2c1[nH]c1c2cccc1
InChI	1/C17H11BrN2/c18-12-7-5-11(6-8-12)16-17-14(9-10-19-16)13-3-1-2-4-15(13)20-17/h1-10,20H
InChI_3D	1S/C17H11BrN2/c18-12-7-5-11(6-8-12)16-17-14(9-10-19-16)13-3-1-2-4-15(13)20-17/h1-10,20H
AuxInfo	1/0/N:1,2,3,6,4,5,7,8,9,10,13,16,11,12,14,17,15,20,18,19/E:(5,6)(7,8)/rA:31nCCCCCCCCCCCCCCCCCNNBrHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d9;d3;s9s11;s4d5;d6s11;d12;s7d8;s13s15;s10d17;s14s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;/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;4.3095,.0013,0;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;4.6201,.9615,0;2.1552,2.0893,0;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;4.6438,-.3705,0;2.1548,2.5893,0;
Duplicates	CHEMBL5185419
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185419.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185419.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185419.sdf