CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07869 (7370)

Formula C₁₈H₂₂ClNO₂S

MW 351.89

InChIKey QRBUGQMJMFAHKS-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.95

logP 5.44

PSA 69.14

MR 98.4872

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.5634

PM7_Total_Energy_ev -3728.79334

PM7_Electronic_Energy_ev -29911.29167

PM7_Dipole_Debye 4.18983

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.794

PM7_LUMO_Energy_ev -1.199

PM7_COSMO_Area_square_ang 344.36

PM7_COSMO_Volue_cubic_ang 409.68

PM7_Electron_Affinity_ev 1.199

PM7_Ionization_Energy_ev 8.794

PM7_Energy_Gap_ev 7.595

PM7_Global_Hardness_ev 3.7975

PM7_Global_Softness_ev 0.2633311389071758

PM7_Chemical_Potential_ev -4.9965

PM7_Electronigativity_ev 4.9965

PM7_Back_Donation_Energy_ev -0.949375

PM7_Electrophilicity_ev 3.2870325543120473

OPENEYE_Name 6-chloro-4-[(~{R})-cyclohexylsulfinyl]-3-propyl-1~{H}-quinolin-2-one

SMILES c1cc(cc2c1[nH]c(=O)c(c2S(=O)C3CCCCC3)CCC)Cl

Canonical_SMILES CCCc1c(=O)[nH]c2c(c1[S@](=O)C1CCCCC1)cc(cc2)Cl

InChI 1/C18H22ClNO2S/c1-2-6-14-17(23(22)13-7-4-3-5-8-13)15-11-12(19)9-10-16(15)20-18(14)21/h9-11,13H,2-8H2,1H3,(H,20,21)/f/h20H

InChI_3D 1S/C18H22ClNO2S/c1-2-6-14-17(23(22)13-7-4-3-5-8-13)15-11-12(19)9-10-16(15)20-18(14)21/h9-11,13H,2-8H2,1H3,(H,20,21)/t23-/m1/s1

AuxInfo 1/1/N:16,18,10,11,12,17,13,14,2,1,3,6,15,8,4,5,7,9,23,19,20,21,22/E:(4,5)(7,8)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCNOOSClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;d7;s8;;s10;s10;s11;s12;s13s14;;s8;s16s17;s5s9;d9;;s7s15d21;s6;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s18;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;6.0701,-1.5219,0;4.3437,-.5122,0;5.2069,-1.017,0;2.6125,1.5125,0;4.3535,1.4968,0;3.4574,-2.7601,0;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;6.3225,-1.0903,0;5.8177,-1.9535,0;6.5017,-1.7743,0;4.5961,-.0806,0;4.0913,-.9438,0;4.9545,-1.4486,0;5.4593,-.5854,0;2.614,2.0125,0;

Duplicates DB07869

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07869.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07869.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07869.sdf

Formula	C₁₈H₂₂ClNO₂S
MW	351.89
InChIKey	QRBUGQMJMFAHKS-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.95
logP	5.44
PSA	69.14
MR	98.4872
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.5634
PM7_Total_Energy_ev	-3728.79334
PM7_Electronic_Energy_ev	-29911.29167
PM7_Dipole_Debye	4.18983
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.794
PM7_LUMO_Energy_ev	-1.199
PM7_COSMO_Area_square_ang	344.36
PM7_COSMO_Volue_cubic_ang	409.68
PM7_Electron_Affinity_ev	1.199
PM7_Ionization_Energy_ev	8.794
PM7_Energy_Gap_ev	7.595
PM7_Global_Hardness_ev	3.7975
PM7_Global_Softness_ev	0.2633311389071758
PM7_Chemical_Potential_ev	-4.9965
PM7_Electronigativity_ev	4.9965
PM7_Back_Donation_Energy_ev	-0.949375
PM7_Electrophilicity_ev	3.2870325543120473
OPENEYE_Name	6-chloro-4-[(~{R})-cyclohexylsulfinyl]-3-propyl-1~{H}-quinolin-2-one
SMILES	c1cc(cc2c1[nH]c(=O)c(c2S(=O)C3CCCCC3)CCC)Cl
Canonical_SMILES	CCCc1c(=O)[nH]c2c(c1[S@](=O)C1CCCCC1)cc(cc2)Cl
InChI	1/C18H22ClNO2S/c1-2-6-14-17(23(22)13-7-4-3-5-8-13)15-11-12(19)9-10-16(15)20-18(14)21/h9-11,13H,2-8H2,1H3,(H,20,21)/f/h20H
InChI_3D	1S/C18H22ClNO2S/c1-2-6-14-17(23(22)13-7-4-3-5-8-13)15-11-12(19)9-10-16(15)20-18(14)21/h9-11,13H,2-8H2,1H3,(H,20,21)/t23-/m1/s1
AuxInfo	1/1/N:16,18,10,11,12,17,13,14,2,1,3,6,15,8,4,5,7,9,23,19,20,21,22/E:(4,5)(7,8)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCNOOSClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;d7;s8;;s10;s10;s11;s12;s13s14;;s8;s16s17;s5s9;d9;;s7s15d21;s6;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s18;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;6.0701,-1.5219,0;4.3437,-.5122,0;5.2069,-1.017,0;2.6125,1.5125,0;4.3535,1.4968,0;3.4574,-2.7601,0;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;6.3225,-1.0903,0;5.8177,-1.9535,0;6.5017,-1.7743,0;4.5961,-.0806,0;4.0913,-.9438,0;4.9545,-1.4486,0;5.4593,-.5854,0;2.614,2.0125,0;
Duplicates	DB07869
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07869.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07869.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07869.sdf