CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07871 (7372)

Formula C₁₈H₂₂ClNO₂

MW 319.83

InChIKey OQCFORGSZJSAEL-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.14

logP 5.0164

PSA 42.09

MR 92.5717

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.9447

PM7_Total_Energy_ev -3552.50967

PM7_Electronic_Energy_ev -28083.99851

PM7_Dipole_Debye 2.19582

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.151

PM7_LUMO_Energy_ev -1.016

PM7_COSMO_Area_square_ang 328.45

PM7_COSMO_Volue_cubic_ang 388.69

PM7_Electron_Affinity_ev 1.016

PM7_Ionization_Energy_ev 9.151

PM7_Energy_Gap_ev 8.135

PM7_Global_Hardness_ev 4.0675

PM7_Global_Softness_ev 0.24585125998770743

PM7_Chemical_Potential_ev -5.0835

PM7_Electronigativity_ev 5.0835

PM7_Back_Donation_Energy_ev -1.016875

PM7_Electrophilicity_ev 3.1766407191149355

OPENEYE_Name 6-chloro-4-(cyclohexoxy)-3-isopropyl-1~{H}-quinolin-2-one

SMILES c1cc(cc2c1[nH]c(=O)c(c2OC3CCCCC3)C(C)C)Cl

Canonical_SMILES Clc1ccc2c(c1)c(OC1CCCCC1)c(c(=O)[nH]2)C(C)C

InChI 1/C18H22ClNO2/c1-11(2)16-17(22-13-6-4-3-5-7-13)14-10-12(19)8-9-15(14)20-18(16)21/h8-11,13H,3-7H2,1-2H3,(H,20,21)/f/h20H

InChI_3D 1S/C18H22ClNO2/c1-11(2)16-17(22-13-6-4-3-5-7-13)14-10-12(19)8-9-15(14)20-18(16)21/h8-11,13H,3-7H2,1-2H3,(H,20,21)

AuxInfo 1/1/N:16,17,10,11,12,13,14,2,1,3,18,6,15,4,5,8,7,9,22,19,20,21/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCNOOClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;d7;s8;;s10;s10;s11;s12;s13s14;;;s8s16s17;s5s9;d9;s7s15;s6;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;/rC:.8707,1.5185,0;0,1.0089,0;.8707,-.4993,0;1.7371,0,0;1.7414,1.0089,0;;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;.3793,-5.0085,0;1.3653,-4.8412,0;-.2629,-4.242,0;1.7125,-3.8979,0;.0843,-3.2986,0;1.0737,-3.1218,0;4.8486,.3511,0;3.8389,-1.3754,0;4.3437,-.5122,0;2.6125,1.5125,0;4.3535,1.4968,0;2.5941,-2.2553,0;-.8653,-.5013,0;.8707,2.0185,0;-.4338,1.2576,0;.8712,-.9993,0;-.0543,-5.2573,0;.5482,-5.4791,0;1.3625,-5.3412,0;1.8573,-4.9303,0;-.6953,-3.9908,0;-.585,-4.6244,0;2.1441,-4.1503,0;2.0368,-3.5173,0;.0841,-2.7986,0;-.408,-3.211,0;.9035,-2.6517,0;5.2802,.0986,0;4.417,.6035,0;5.101,.7827,0;4.2705,-1.6278,0;3.5864,-1.807,0;3.4072,-1.1229,0;4.7753,-.7646,0;2.614,2.0125,0;

Duplicates DB07871

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07871.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07871.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07871.sdf

Formula	C₁₈H₂₂ClNO₂
MW	319.83
InChIKey	OQCFORGSZJSAEL-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.14
logP	5.0164
PSA	42.09
MR	92.5717
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.9447
PM7_Total_Energy_ev	-3552.50967
PM7_Electronic_Energy_ev	-28083.99851
PM7_Dipole_Debye	2.19582
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.151
PM7_LUMO_Energy_ev	-1.016
PM7_COSMO_Area_square_ang	328.45
PM7_COSMO_Volue_cubic_ang	388.69
PM7_Electron_Affinity_ev	1.016
PM7_Ionization_Energy_ev	9.151
PM7_Energy_Gap_ev	8.135
PM7_Global_Hardness_ev	4.0675
PM7_Global_Softness_ev	0.24585125998770743
PM7_Chemical_Potential_ev	-5.0835
PM7_Electronigativity_ev	5.0835
PM7_Back_Donation_Energy_ev	-1.016875
PM7_Electrophilicity_ev	3.1766407191149355
OPENEYE_Name	6-chloro-4-(cyclohexoxy)-3-isopropyl-1~{H}-quinolin-2-one
SMILES	c1cc(cc2c1[nH]c(=O)c(c2OC3CCCCC3)C(C)C)Cl
Canonical_SMILES	Clc1ccc2c(c1)c(OC1CCCCC1)c(c(=O)[nH]2)C(C)C
InChI	1/C18H22ClNO2/c1-11(2)16-17(22-13-6-4-3-5-7-13)14-10-12(19)8-9-15(14)20-18(16)21/h8-11,13H,3-7H2,1-2H3,(H,20,21)/f/h20H
InChI_3D	1S/C18H22ClNO2/c1-11(2)16-17(22-13-6-4-3-5-7-13)14-10-12(19)8-9-15(14)20-18(16)21/h8-11,13H,3-7H2,1-2H3,(H,20,21)
AuxInfo	1/1/N:16,17,10,11,12,13,14,2,1,3,18,6,15,4,5,8,7,9,22,19,20,21/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCNOOClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;d7;s8;;s10;s10;s11;s12;s13s14;;;s8s16s17;s5s9;d9;s7s15;s6;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;/rC:.8707,1.5185,0;0,1.0089,0;.8707,-.4993,0;1.7371,0,0;1.7414,1.0089,0;;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;.3793,-5.0085,0;1.3653,-4.8412,0;-.2629,-4.242,0;1.7125,-3.8979,0;.0843,-3.2986,0;1.0737,-3.1218,0;4.8486,.3511,0;3.8389,-1.3754,0;4.3437,-.5122,0;2.6125,1.5125,0;4.3535,1.4968,0;2.5941,-2.2553,0;-.8653,-.5013,0;.8707,2.0185,0;-.4338,1.2576,0;.8712,-.9993,0;-.0543,-5.2573,0;.5482,-5.4791,0;1.3625,-5.3412,0;1.8573,-4.9303,0;-.6953,-3.9908,0;-.585,-4.6244,0;2.1441,-4.1503,0;2.0368,-3.5173,0;.0841,-2.7986,0;-.408,-3.211,0;.9035,-2.6517,0;5.2802,.0986,0;4.417,.6035,0;5.101,.7827,0;4.2705,-1.6278,0;3.5864,-1.807,0;3.4072,-1.1229,0;4.7753,-.7646,0;2.614,2.0125,0;
Duplicates	DB07871
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07871.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07871.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07871.sdf