CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188507 (2530493)

Formula C₁₂H₉BrN₂

MW 261.12

InChIKey JSVSVXSBNKRFHJ-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 26

Rotat_Bonds 0

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 3.4

logP 3.787

PSA 28.68

MR 66.2657

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 67.34463

PM7_Total_Energy_ev -2189.66804

PM7_Electronic_Energy_ev -13120.47349

PM7_Dipole_Debye 1.69992

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.833

PM7_LUMO_Energy_ev -0.809

PM7_COSMO_Area_square_ang 234.77

PM7_COSMO_Volue_cubic_ang 247.37

PM7_Electron_Affinity_ev 0.809

PM7_Ionization_Energy_ev 8.833

PM7_Energy_Gap_ev 8.024

PM7_Global_Hardness_ev 4.012

PM7_Global_Softness_ev 0.24925224327018944

PM7_Chemical_Potential_ev -4.821

PM7_Electronigativity_ev 4.821

PM7_Back_Donation_Energy_ev -1.003

PM7_Electrophilicity_ev 2.8965654287138585

OPENEYE_Name 3-bromo-2-methyl-9~{H}-pyrido[2,3-b]indole

SMILES c1ccc2c(c1)c3cc(c(nc3[nH]2)C)Br

Canonical_SMILES Brc1cc2c(nc1C)[nH]c1c2cccc1

InChI 1/C12H9BrN2/c1-7-10(13)6-9-8-4-2-3-5-11(8)15-12(9)14-7/h2-6H,1H3,(H,14,15)/f/h15H

InChI_3D 1S/C12H9BrN2/c1-7-10(13)6-9-8-4-2-3-5-11(8)15-12(9)14-7/h2-6H,1H3,(H,14,15)

AuxInfo 1/1/N:12,1,2,3,4,5,10,6,7,9,8,11,15,13,14/F:m/rA:24nCCCCCCCCCCCCNNBrHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;s5;d9;s7;s10;s10d11;s8s11;s9;s1;s2;s3;s4;s5;s12;s12;s12;s14;/rC:-.3205,-.9605,0;;-1.3124,-1.1604,0;-.6715,.7607,0;-3.6518,-1.1492,0;-1.9803,-.4068,0;-2.9803,-.4033,0;-1.6599,.5538,0;-4.6369,-.9329,0;-4.9434,.0258,0;-3.2868,.5554,0;-5.9203,.2397,0;-4.2648,.7681,0;-2.4768,1.1478,0;-5.3103,-1.6722,0;.0106,-1.3351,0;.49,.0996,0;-1.4713,-1.6345,0;-.5139,1.2352,0;-3.4989,-1.6252,0;-6.0272,-.2487,0;-5.8133,.7281,0;-6.4087,.3467,0;-2.4775,1.6478,0;

Duplicates CHEMBL5188507

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188507.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188507.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188507.sdf

Formula	C₁₂H₉BrN₂
MW	261.12
InChIKey	JSVSVXSBNKRFHJ-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	26
Rotat_Bonds	0
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	3.4
logP	3.787
PSA	28.68
MR	66.2657
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	67.34463
PM7_Total_Energy_ev	-2189.66804
PM7_Electronic_Energy_ev	-13120.47349
PM7_Dipole_Debye	1.69992
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.833
PM7_LUMO_Energy_ev	-0.809
PM7_COSMO_Area_square_ang	234.77
PM7_COSMO_Volue_cubic_ang	247.37
PM7_Electron_Affinity_ev	0.809
PM7_Ionization_Energy_ev	8.833
PM7_Energy_Gap_ev	8.024
PM7_Global_Hardness_ev	4.012
PM7_Global_Softness_ev	0.24925224327018944
PM7_Chemical_Potential_ev	-4.821
PM7_Electronigativity_ev	4.821
PM7_Back_Donation_Energy_ev	-1.003
PM7_Electrophilicity_ev	2.8965654287138585
OPENEYE_Name	3-bromo-2-methyl-9~{H}-pyrido[2,3-b]indole
SMILES	c1ccc2c(c1)c3cc(c(nc3[nH]2)C)Br
Canonical_SMILES	Brc1cc2c(nc1C)[nH]c1c2cccc1
InChI	1/C12H9BrN2/c1-7-10(13)6-9-8-4-2-3-5-11(8)15-12(9)14-7/h2-6H,1H3,(H,14,15)/f/h15H
InChI_3D	1S/C12H9BrN2/c1-7-10(13)6-9-8-4-2-3-5-11(8)15-12(9)14-7/h2-6H,1H3,(H,14,15)
AuxInfo	1/1/N:12,1,2,3,4,5,10,6,7,9,8,11,15,13,14/F:m/rA:24nCCCCCCCCCCCCNNBrHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;s5;d9;s7;s10;s10d11;s8s11;s9;s1;s2;s3;s4;s5;s12;s12;s12;s14;/rC:-.3205,-.9605,0;;-1.3124,-1.1604,0;-.6715,.7607,0;-3.6518,-1.1492,0;-1.9803,-.4068,0;-2.9803,-.4033,0;-1.6599,.5538,0;-4.6369,-.9329,0;-4.9434,.0258,0;-3.2868,.5554,0;-5.9203,.2397,0;-4.2648,.7681,0;-2.4768,1.1478,0;-5.3103,-1.6722,0;.0106,-1.3351,0;.49,.0996,0;-1.4713,-1.6345,0;-.5139,1.2352,0;-3.4989,-1.6252,0;-6.0272,-.2487,0;-5.8133,.7281,0;-6.4087,.3467,0;-2.4775,1.6478,0;
Duplicates	CHEMBL5188507
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188507.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188507.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188507.sdf