CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107516_p0 (8027)

Formula C₁₄H₁₅ClN₂

MW 246.74

InChIKey KAAAIHLOSOSBCH-ZHLVXTBQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.26

logP 4.3205

PSA 38.91

MR 73.3964

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.78131

PM7_Total_Energy_ev -2561.54468

PM7_Electronic_Energy_ev -17612.35724

PM7_Dipole_Debye 2.78613

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.424

PM7_LUMO_Energy_ev -0.849

PM7_COSMO_Area_square_ang 255.09

PM7_COSMO_Volue_cubic_ang 283.71

PM7_Electron_Affinity_ev 0.849

PM7_Ionization_Energy_ev 8.424

PM7_Energy_Gap_ev 7.575

PM7_Global_Hardness_ev 3.7875

PM7_Global_Softness_ev 0.264026402640264

PM7_Chemical_Potential_ev -4.6365

PM7_Electronigativity_ev 4.6365

PM7_Back_Donation_Energy_ev -0.946875

PM7_Electrophilicity_ev 2.8379052475247524

OPENEYE_Name 1-chloro-7,8,9,10-tetrahydro-6~{H}-cyclohepta[b]quinolin-11-amine

SMILES c1cc2c(c(c3c(n2)CCCCC3)N)c(c1)Cl

Canonical_SMILES Clc1cccc2c1c(N)c1c(n2)CCCCC1

InChI 1/C14H15ClN2/c15-10-6-4-8-12-13(10)14(16)9-5-2-1-3-7-11(9)17-12/h4,6,8H,1-3,5,7H2,(H2,16,17)/f/h16H2

InChI_3D 1S/C14H15ClN2/c15-10-6-4-8-12-13(10)14(16)9-5-2-1-3-7-11(9)17-12/h4,6,8H,1-3,5,7H2,(H2,16,17)

AuxInfo 1/1/N:14,12,13,1,10,3,11,2,5,8,9,6,4,7,17,16,15/F:m/rA:32nCCCCCCCCCCCCCCNNClHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;s4d5;d3s4;s5;s5;s9;s10;s11;s12s13;s6d9;s7;s8;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;/rC:;-.5,-.866,0;1,0,0;1,-1.7321,0;1,-3.4641,0;0,-1.7321,0;1.5,-2.5981,0;1.5,-.866,0;0,-3.4641,0;1.6235,-4.2459,0;-.6235,-4.2459,0;1.401,-5.2209,0;-.401,-5.2209,0;.5,-5.6547,0;-.5,-2.5981,0;2.5,-2.5981,0;2.5,-.866,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;1.9352,-3.855,0;2.074,-4.4629,0;-1.074,-4.4629,0;-.9352,-3.855,0;1.901,-5.2209,0;1.5122,-5.7083,0;-.5122,-5.7083,0;-.901,-5.2209,0;.8117,-6.0457,0;.1883,-6.0457,0;2.75,-2.1651,0;2.75,-3.0311,0;

Duplicates CHEMBL107516_p0;CHEMBL4859173_m2_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107516_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107516_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107516_p0.sdf

Formula	C₁₄H₁₅ClN₂
MW	246.74
InChIKey	KAAAIHLOSOSBCH-ZHLVXTBQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.26
logP	4.3205
PSA	38.91
MR	73.3964
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.78131
PM7_Total_Energy_ev	-2561.54468
PM7_Electronic_Energy_ev	-17612.35724
PM7_Dipole_Debye	2.78613
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.424
PM7_LUMO_Energy_ev	-0.849
PM7_COSMO_Area_square_ang	255.09
PM7_COSMO_Volue_cubic_ang	283.71
PM7_Electron_Affinity_ev	0.849
PM7_Ionization_Energy_ev	8.424
PM7_Energy_Gap_ev	7.575
PM7_Global_Hardness_ev	3.7875
PM7_Global_Softness_ev	0.264026402640264
PM7_Chemical_Potential_ev	-4.6365
PM7_Electronigativity_ev	4.6365
PM7_Back_Donation_Energy_ev	-0.946875
PM7_Electrophilicity_ev	2.8379052475247524
OPENEYE_Name	1-chloro-7,8,9,10-tetrahydro-6~{H}-cyclohepta[b]quinolin-11-amine
SMILES	c1cc2c(c(c3c(n2)CCCCC3)N)c(c1)Cl
Canonical_SMILES	Clc1cccc2c1c(N)c1c(n2)CCCCC1
InChI	1/C14H15ClN2/c15-10-6-4-8-12-13(10)14(16)9-5-2-1-3-7-11(9)17-12/h4,6,8H,1-3,5,7H2,(H2,16,17)/f/h16H2
InChI_3D	1S/C14H15ClN2/c15-10-6-4-8-12-13(10)14(16)9-5-2-1-3-7-11(9)17-12/h4,6,8H,1-3,5,7H2,(H2,16,17)
AuxInfo	1/1/N:14,12,13,1,10,3,11,2,5,8,9,6,4,7,17,16,15/F:m/rA:32nCCCCCCCCCCCCCCNNClHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;s4d5;d3s4;s5;s5;s9;s10;s11;s12s13;s6d9;s7;s8;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;/rC:;-.5,-.866,0;1,0,0;1,-1.7321,0;1,-3.4641,0;0,-1.7321,0;1.5,-2.5981,0;1.5,-.866,0;0,-3.4641,0;1.6235,-4.2459,0;-.6235,-4.2459,0;1.401,-5.2209,0;-.401,-5.2209,0;.5,-5.6547,0;-.5,-2.5981,0;2.5,-2.5981,0;2.5,-.866,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;1.9352,-3.855,0;2.074,-4.4629,0;-1.074,-4.4629,0;-.9352,-3.855,0;1.901,-5.2209,0;1.5122,-5.7083,0;-.5122,-5.7083,0;-.901,-5.2209,0;.8117,-6.0457,0;.1883,-6.0457,0;2.75,-2.1651,0;2.75,-3.0311,0;
Duplicates	CHEMBL107516_p0;CHEMBL4859173_m2_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107516_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107516_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107516_p0.sdf