CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105632_t0 (5836)

Formula C₁₅H₁₆ClNO₂

MW 277.75

InChIKey CYZMRBBARSXFQH-VEWCPZSHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.45

logP 4.3471

PSA 53.35

MR 77.686

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.86961

PM7_Total_Energy_ev -3102.33278

PM7_Electronic_Energy_ev -21434.26485

PM7_Dipole_Debye 2.92934

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.361

PM7_LUMO_Energy_ev -1.348

PM7_COSMO_Area_square_ang 283.14

PM7_COSMO_Volue_cubic_ang 318.41

PM7_Electron_Affinity_ev 1.348

PM7_Ionization_Energy_ev 9.361

PM7_Energy_Gap_ev 8.013

PM7_Global_Hardness_ev 4.0065

PM7_Global_Softness_ev 0.2495944090852365

PM7_Chemical_Potential_ev -5.3545

PM7_Electronigativity_ev 5.3545

PM7_Back_Donation_Energy_ev -1.001625

PM7_Electrophilicity_ev 3.5780194995632097

OPENEYE_Name 7-chloro-3-cyclohexyl-quinoline-2,4-diol

SMILES c1cc(cc2c1c(c(c(n2)O)C3CCCCC3)O)Cl

Canonical_SMILES Clc1ccc2c(c1)nc(c(c2O)C1CCCCC1)O

InChI 1/C15H16ClNO2/c16-10-6-7-11-12(8-10)17-15(19)13(14(11)18)9-4-2-1-3-5-9/h6-9H,1-5H2,(H2,17,18,19)/f/h18-19H

InChI_3D 1S/C15H16ClNO2/c16-10-6-7-11-12(8-10)17-15(19)13(14(11)18)9-4-2-1-3-5-9/h6-9H,1-5H2,(H2,17,18,19)

AuxInfo 1/1/N:10,11,12,13,14,2,1,3,15,8,4,6,5,7,9,19,16,17,18/E:(2,3)(4,5)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCNOOClHHHHHHHHHHHHHHHH/rB:d1;;s1;;s3d4;s4d5;s2d3;s5;;s10;s10;s11;s12;s5s13s14;s6d9;s7;s9;s8;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;s18;/rC:.8707,-.4993,0;;.8707,1.5185,0;1.7371,0,0;3.4805,-.0073,0;1.7414,1.0089,0;2.6039,-.5053,0;0,1.0089,0;3.4848,1.0014,0;6.9722,-.5489,0;6.3344,.2213,0;6.6295,-1.4884,0;5.3439,.0504,0;5.6389,-1.6593,0;4.9911,-.8908,0;2.6125,1.5125,0;2.5983,-1.5053,0;4.3535,1.4968,0;-.8675,1.5063,0;.8712,-.9993,0;-.4326,-.2506,0;.8707,2.0185,0;7.4046,-.8001,0;7.2954,-.1674,0;6.7689,.4689,0;6.1656,.692,0;6.6282,-1.9884,0;7.1218,-1.576,0;5.3467,.5504,0;4.8522,.141,0;5.206,-1.9094,0;5.8092,-2.1295,0;4.6691,-1.2733,0;3.0299,-1.7577,0;4.3561,1.9968,0;

Duplicates CHEMBL105632_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105632_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105632_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105632_t0.sdf

Formula	C₁₅H₁₆ClNO₂
MW	277.75
InChIKey	CYZMRBBARSXFQH-VEWCPZSHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.45
logP	4.3471
PSA	53.35
MR	77.686
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.86961
PM7_Total_Energy_ev	-3102.33278
PM7_Electronic_Energy_ev	-21434.26485
PM7_Dipole_Debye	2.92934
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.361
PM7_LUMO_Energy_ev	-1.348
PM7_COSMO_Area_square_ang	283.14
PM7_COSMO_Volue_cubic_ang	318.41
PM7_Electron_Affinity_ev	1.348
PM7_Ionization_Energy_ev	9.361
PM7_Energy_Gap_ev	8.013
PM7_Global_Hardness_ev	4.0065
PM7_Global_Softness_ev	0.2495944090852365
PM7_Chemical_Potential_ev	-5.3545
PM7_Electronigativity_ev	5.3545
PM7_Back_Donation_Energy_ev	-1.001625
PM7_Electrophilicity_ev	3.5780194995632097
OPENEYE_Name	7-chloro-3-cyclohexyl-quinoline-2,4-diol
SMILES	c1cc(cc2c1c(c(c(n2)O)C3CCCCC3)O)Cl
Canonical_SMILES	Clc1ccc2c(c1)nc(c(c2O)C1CCCCC1)O
InChI	1/C15H16ClNO2/c16-10-6-7-11-12(8-10)17-15(19)13(14(11)18)9-4-2-1-3-5-9/h6-9H,1-5H2,(H2,17,18,19)/f/h18-19H
InChI_3D	1S/C15H16ClNO2/c16-10-6-7-11-12(8-10)17-15(19)13(14(11)18)9-4-2-1-3-5-9/h6-9H,1-5H2,(H2,17,18,19)
AuxInfo	1/1/N:10,11,12,13,14,2,1,3,15,8,4,6,5,7,9,19,16,17,18/E:(2,3)(4,5)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCNOOClHHHHHHHHHHHHHHHH/rB:d1;;s1;;s3d4;s4d5;s2d3;s5;;s10;s10;s11;s12;s5s13s14;s6d9;s7;s9;s8;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;s18;/rC:.8707,-.4993,0;;.8707,1.5185,0;1.7371,0,0;3.4805,-.0073,0;1.7414,1.0089,0;2.6039,-.5053,0;0,1.0089,0;3.4848,1.0014,0;6.9722,-.5489,0;6.3344,.2213,0;6.6295,-1.4884,0;5.3439,.0504,0;5.6389,-1.6593,0;4.9911,-.8908,0;2.6125,1.5125,0;2.5983,-1.5053,0;4.3535,1.4968,0;-.8675,1.5063,0;.8712,-.9993,0;-.4326,-.2506,0;.8707,2.0185,0;7.4046,-.8001,0;7.2954,-.1674,0;6.7689,.4689,0;6.1656,.692,0;6.6282,-1.9884,0;7.1218,-1.576,0;5.3467,.5504,0;4.8522,.141,0;5.206,-1.9094,0;5.8092,-2.1295,0;4.6691,-1.2733,0;3.0299,-1.7577,0;4.3561,1.9968,0;
Duplicates	CHEMBL105632_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105632_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105632_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105632_t0.sdf