CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107516_p7 (8028)

Formula C₁₄H₁₆ClN₂

MW 247.75

InChIKey KAAAIHLOSOSBCH-QFQSNENQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 33

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.59

logP 3.7396

PSA 40.16

MR 74.2911

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 160.7015

PM7_Total_Energy_ev -2569.05395

PM7_Electronic_Energy_ev -17959.81695

PM7_Dipole_Debye 3.21352

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.635

PM7_LUMO_Energy_ev -5.034

PM7_COSMO_Area_square_ang 257.02

PM7_COSMO_Volue_cubic_ang 286.51

PM7_Electron_Affinity_ev 5.034

PM7_Ionization_Energy_ev 12.635

PM7_Energy_Gap_ev 7.601

PM7_Global_Hardness_ev 3.8005

PM7_Global_Softness_ev 0.26312327325351925

PM7_Chemical_Potential_ev -8.8345

PM7_Electronigativity_ev 8.8345

PM7_Back_Donation_Energy_ev -0.950125

PM7_Electrophilicity_ev 10.26817395737403

OPENEYE_Name 1-chloro-7,8,9,10-tetrahydro-6~{H}-cyclohepta[b]quinolin-5-ium-11-amine

SMILES c1cc2c(c(c3c([nH+]2)CCCCC3)N)c(c1)Cl

Canonical_SMILES Clc1cccc2c1c(N)c1c([nH+]2)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)/p+1/fC14H16ClN2/h17H,16H2/q+1

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)/p+1

AuxInfo 1/1/N:14,12,13,1,10,3,11,2,5,8,9,6,4,7,17,16,15/F:m/rA:33nCCCCCCCCCCCCCCN+NClHHHHHHHHHHHHHHHH/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;s15;/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;-1,-2.5981,0;

Duplicates CHEMBL107516_p7;CHEMBL4859173_m2_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107516_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107516_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107516_p7.sdf

Formula	C₁₄H₁₆ClN₂
MW	247.75
InChIKey	KAAAIHLOSOSBCH-QFQSNENQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	33
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.59
logP	3.7396
PSA	40.16
MR	74.2911
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	160.7015
PM7_Total_Energy_ev	-2569.05395
PM7_Electronic_Energy_ev	-17959.81695
PM7_Dipole_Debye	3.21352
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.635
PM7_LUMO_Energy_ev	-5.034
PM7_COSMO_Area_square_ang	257.02
PM7_COSMO_Volue_cubic_ang	286.51
PM7_Electron_Affinity_ev	5.034
PM7_Ionization_Energy_ev	12.635
PM7_Energy_Gap_ev	7.601
PM7_Global_Hardness_ev	3.8005
PM7_Global_Softness_ev	0.26312327325351925
PM7_Chemical_Potential_ev	-8.8345
PM7_Electronigativity_ev	8.8345
PM7_Back_Donation_Energy_ev	-0.950125
PM7_Electrophilicity_ev	10.26817395737403
OPENEYE_Name	1-chloro-7,8,9,10-tetrahydro-6~{H}-cyclohepta[b]quinolin-5-ium-11-amine
SMILES	c1cc2c(c(c3c([nH+]2)CCCCC3)N)c(c1)Cl
Canonical_SMILES	Clc1cccc2c1c(N)c1c([nH+]2)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)/p+1/fC14H16ClN2/h17H,16H2/q+1
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)/p+1
AuxInfo	1/1/N:14,12,13,1,10,3,11,2,5,8,9,6,4,7,17,16,15/F:m/rA:33nCCCCCCCCCCCCCCN+NClHHHHHHHHHHHHHHHH/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;s15;/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;-1,-2.5981,0;
Duplicates	CHEMBL107516_p7;CHEMBL4859173_m2_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107516_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107516_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107516_p7.sdf