CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195156 (2537839)

Formula C₁₇H₁₀Cl₂N₂

MW 313.19

InChIKey GAPUNRGTJROBEI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 21

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 1

XLogP3 0

XLogP 5.36

logP 5.6899

PSA 28.68

MR 89.0557

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 79.44415

PM7_Total_Energy_ev -3128.3586

PM7_Electronic_Energy_ev -21330.3301

PM7_Dipole_Debye 3.81024

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.782

PM7_LUMO_Energy_ev -1.19

PM7_COSMO_Area_square_ang 309.61

PM7_COSMO_Volue_cubic_ang 337.59

PM7_Electron_Affinity_ev 1.19

PM7_Ionization_Energy_ev 8.782

PM7_Energy_Gap_ev 7.592

PM7_Global_Hardness_ev 3.796

PM7_Global_Softness_ev 0.26343519494204426

PM7_Chemical_Potential_ev -4.986

PM7_Electronigativity_ev 4.986

PM7_Back_Donation_Energy_ev -0.949

PM7_Electrophilicity_ev 3.2745252897787145

OPENEYE_Name 1-(3,5-dichlorophenyl)-9~{H}-pyrido[3,4-b]indole

SMILES c1ccc2c(c1)c3ccnc(c3[nH]2)c4cc(cc(c4)Cl)Cl

Canonical_SMILES Clc1cc(Cl)cc(c1)c1nccc2c1[nH]c1c2cccc1

InChI 1/C17H10Cl2N2/c18-11-7-10(8-12(19)9-11)16-17-14(5-6-20-16)13-3-1-2-4-15(13)21-17/h1-9,21H

InChI_3D 1S/C17H10Cl2N2/c18-11-7-10(8-12(19)9-11)16-17-14(5-6-20-16)13-3-1-2-4-15(13)21-17/h1-9,21H

AuxInfo 1/0/N:1,2,3,4,5,9,6,7,8,12,15,16,10,11,13,17,14,20,21,18,19/E:(7,8)(11,12)(18,19)/rA:31nCCCCCCCCCCCCCCCCCNNClClHHHHHHHHHH/rB:d1;s1;s2;;;;;d5;d3;s5s10;d6s7;d4s10;d11;s6d8;d7s8;s12s14;s9d17;s13s14;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;/rC:;-.3143,.9606,0;.9816,-.2059,0;.3605,1.7075,0;3.3258,-.2052,0;5.2348,2.8658,0;3.585,3.4033,0;4.8753,4.5632,0;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;5.5473,3.8157,0;3.8907,4.3608,0;3.9487,1.7045,0;4.6201,.9615,0;2.1552,2.0893,0;6.5259,4.0215,0;3.2222,5.1045,0;-.3337,-.3724,0;-.8034,1.0645,0;1.1369,-.6812,0;.2068,2.1833,0;3.1701,-.6803,0;5.5691,2.4939,0;3.0962,3.2983,0;5.0316,5.0382,0;4.6438,-.3705,0;2.1548,2.5893,0;

Duplicates CHEMBL5195156

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195156.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195156.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195156.sdf

Formula	C₁₇H₁₀Cl₂N₂
MW	313.19
InChIKey	GAPUNRGTJROBEI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	21
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	1
XLogP3	0
XLogP	5.36
logP	5.6899
PSA	28.68
MR	89.0557
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	79.44415
PM7_Total_Energy_ev	-3128.3586
PM7_Electronic_Energy_ev	-21330.3301
PM7_Dipole_Debye	3.81024
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.782
PM7_LUMO_Energy_ev	-1.19
PM7_COSMO_Area_square_ang	309.61
PM7_COSMO_Volue_cubic_ang	337.59
PM7_Electron_Affinity_ev	1.19
PM7_Ionization_Energy_ev	8.782
PM7_Energy_Gap_ev	7.592
PM7_Global_Hardness_ev	3.796
PM7_Global_Softness_ev	0.26343519494204426
PM7_Chemical_Potential_ev	-4.986
PM7_Electronigativity_ev	4.986
PM7_Back_Donation_Energy_ev	-0.949
PM7_Electrophilicity_ev	3.2745252897787145
OPENEYE_Name	1-(3,5-dichlorophenyl)-9~{H}-pyrido[3,4-b]indole
SMILES	c1ccc2c(c1)c3ccnc(c3[nH]2)c4cc(cc(c4)Cl)Cl
Canonical_SMILES	Clc1cc(Cl)cc(c1)c1nccc2c1[nH]c1c2cccc1
InChI	1/C17H10Cl2N2/c18-11-7-10(8-12(19)9-11)16-17-14(5-6-20-16)13-3-1-2-4-15(13)21-17/h1-9,21H
InChI_3D	1S/C17H10Cl2N2/c18-11-7-10(8-12(19)9-11)16-17-14(5-6-20-16)13-3-1-2-4-15(13)21-17/h1-9,21H
AuxInfo	1/0/N:1,2,3,4,5,9,6,7,8,12,15,16,10,11,13,17,14,20,21,18,19/E:(7,8)(11,12)(18,19)/rA:31nCCCCCCCCCCCCCCCCCNNClClHHHHHHHHHH/rB:d1;s1;s2;;;;;d5;d3;s5s10;d6s7;d4s10;d11;s6d8;d7s8;s12s14;s9d17;s13s14;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;/rC:;-.3143,.9606,0;.9816,-.2059,0;.3605,1.7075,0;3.3258,-.2052,0;5.2348,2.8658,0;3.585,3.4033,0;4.8753,4.5632,0;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;5.5473,3.8157,0;3.8907,4.3608,0;3.9487,1.7045,0;4.6201,.9615,0;2.1552,2.0893,0;6.5259,4.0215,0;3.2222,5.1045,0;-.3337,-.3724,0;-.8034,1.0645,0;1.1369,-.6812,0;.2068,2.1833,0;3.1701,-.6803,0;5.5691,2.4939,0;3.0962,3.2983,0;5.0316,5.0382,0;4.6438,-.3705,0;2.1548,2.5893,0;
Duplicates	CHEMBL5195156
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195156.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195156.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195156.sdf