CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108872_p0 (9492)

Formula C₁₉H₁₉ClN₂S

MW 342.89

InChIKey AEVKUCQAIHQSCM-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 3

Unbranched_Chain 2

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 5.09

logP 5.9037

PSA 53.16

MR 100.662

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 64.51801

PM7_Total_Energy_ev -3405.57997

PM7_Electronic_Energy_ev -27278.28398

PM7_Dipole_Debye 1.71126

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.66

PM7_LUMO_Energy_ev -1.069

PM7_COSMO_Area_square_ang 335.57

PM7_COSMO_Volue_cubic_ang 395.52

PM7_Electron_Affinity_ev 1.069

PM7_Ionization_Energy_ev 8.66

PM7_Energy_Gap_ev 7.591

PM7_Global_Hardness_ev 3.7955

PM7_Global_Softness_ev 0.26346989856408903

PM7_Chemical_Potential_ev -4.8645

PM7_Electronigativity_ev 4.8645

PM7_Back_Donation_Energy_ev -0.948875

PM7_Electrophilicity_ev 3.1172915623764985

OPENEYE_Name 1-chloro-~{N}-(2-thienylmethyl)-7,8,9,10-tetrahydro-6~{H}-cyclohepta[b]quinolin-11-amine

SMILES c1cc2c(c(c3c(n2)CCCCC3)NCc4cccs4)c(c1)Cl

Canonical_SMILES Clc1cccc2c1c(NCc1cccs1)c1c(n2)CCCCC1

InChI 1/C19H19ClN2S/c20-15-8-4-10-17-18(15)19(21-12-13-6-5-11-23-13)14-7-2-1-3-9-16(14)22-17/h4-6,8,10-11H,1-3,7,9,12H2,(H,21,22)/f/h21H

InChI_3D 1S/C19H19ClN2S/c20-15-8-4-10-17-18(15)19(21-12-13-6-5-11-23-13)14-7-2-1-3-9-16(14)22-17/h4-6,8,10-11H,1-3,7,9,12H2,(H,21,22)

AuxInfo 1/1/N:18,16,17,1,2,5,14,4,15,3,6,19,13,8,11,12,9,7,10,23,21,20,22/F:m/rA:42nCCCCCCCCCCCCCCCCCCCNNSClHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;s2;d2;;;s3d7;s7d8;d4s7;s8;d5;s8;s12;s14;s15;s16s17;s13;s9d12;s10s19;s6s13;s11;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;/rC:3.8873,-2.5392,0;;4.8388,-2.2315,0;3.1451,-1.869,0;1.0015,0,0;-.3065,.9518,0;4.3059,-.5835,0;5.4666,.7021,0;5.0481,-1.2537,0;4.5151,.3944,0;3.3544,-.8912,0;6.2088,.0319,0;1.3133,.9518,0;5.5278,1.7002,0;7.1956,.1943,0;6.3464,2.2746,0;7.6838,1.067,0;7.3058,1.9929,0;2.2648,1.2595,0;5.9996,-.946,0;3.2163,1.5672,0;.5008,1.5426,0;2.6122,-.221,0;3.7826,-3.0281,0;-.2944,-.4041,0;5.2099,-2.5666,0;2.6693,-2.0229,0;1.2949,-.4049,0;-.7821,1.1061,0;5.0345,1.619,0;5.3389,2.1631,0;7.6753,.0534,0;7.1649,-.3047,0;5.9753,2.6097,0;6.5905,2.711,0;8.093,1.3543,0;8.0549,.732,0;7.3364,2.4919,0;7.7992,2.0741,0;2.1109,1.7352,0;2.4186,.7837,0;3.3209,2.0561,0;

Duplicates CHEMBL108872_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108872_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108872_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108872_p0.sdf

Formula	C₁₉H₁₉ClN₂S
MW	342.89
InChIKey	AEVKUCQAIHQSCM-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	3
Unbranched_Chain	2
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	5.09
logP	5.9037
PSA	53.16
MR	100.662
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	64.51801
PM7_Total_Energy_ev	-3405.57997
PM7_Electronic_Energy_ev	-27278.28398
PM7_Dipole_Debye	1.71126
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.66
PM7_LUMO_Energy_ev	-1.069
PM7_COSMO_Area_square_ang	335.57
PM7_COSMO_Volue_cubic_ang	395.52
PM7_Electron_Affinity_ev	1.069
PM7_Ionization_Energy_ev	8.66
PM7_Energy_Gap_ev	7.591
PM7_Global_Hardness_ev	3.7955
PM7_Global_Softness_ev	0.26346989856408903
PM7_Chemical_Potential_ev	-4.8645
PM7_Electronigativity_ev	4.8645
PM7_Back_Donation_Energy_ev	-0.948875
PM7_Electrophilicity_ev	3.1172915623764985
OPENEYE_Name	1-chloro-~{N}-(2-thienylmethyl)-7,8,9,10-tetrahydro-6~{H}-cyclohepta[b]quinolin-11-amine
SMILES	c1cc2c(c(c3c(n2)CCCCC3)NCc4cccs4)c(c1)Cl
Canonical_SMILES	Clc1cccc2c1c(NCc1cccs1)c1c(n2)CCCCC1
InChI	1/C19H19ClN2S/c20-15-8-4-10-17-18(15)19(21-12-13-6-5-11-23-13)14-7-2-1-3-9-16(14)22-17/h4-6,8,10-11H,1-3,7,9,12H2,(H,21,22)/f/h21H
InChI_3D	1S/C19H19ClN2S/c20-15-8-4-10-17-18(15)19(21-12-13-6-5-11-23-13)14-7-2-1-3-9-16(14)22-17/h4-6,8,10-11H,1-3,7,9,12H2,(H,21,22)
AuxInfo	1/1/N:18,16,17,1,2,5,14,4,15,3,6,19,13,8,11,12,9,7,10,23,21,20,22/F:m/rA:42nCCCCCCCCCCCCCCCCCCCNNSClHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;s2;d2;;;s3d7;s7d8;d4s7;s8;d5;s8;s12;s14;s15;s16s17;s13;s9d12;s10s19;s6s13;s11;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;/rC:3.8873,-2.5392,0;;4.8388,-2.2315,0;3.1451,-1.869,0;1.0015,0,0;-.3065,.9518,0;4.3059,-.5835,0;5.4666,.7021,0;5.0481,-1.2537,0;4.5151,.3944,0;3.3544,-.8912,0;6.2088,.0319,0;1.3133,.9518,0;5.5278,1.7002,0;7.1956,.1943,0;6.3464,2.2746,0;7.6838,1.067,0;7.3058,1.9929,0;2.2648,1.2595,0;5.9996,-.946,0;3.2163,1.5672,0;.5008,1.5426,0;2.6122,-.221,0;3.7826,-3.0281,0;-.2944,-.4041,0;5.2099,-2.5666,0;2.6693,-2.0229,0;1.2949,-.4049,0;-.7821,1.1061,0;5.0345,1.619,0;5.3389,2.1631,0;7.6753,.0534,0;7.1649,-.3047,0;5.9753,2.6097,0;6.5905,2.711,0;8.093,1.3543,0;8.0549,.732,0;7.3364,2.4919,0;7.7992,2.0741,0;2.1109,1.7352,0;2.4186,.7837,0;3.3209,2.0561,0;
Duplicates	CHEMBL108872_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108872_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108872_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108872_p0.sdf