CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01628 (1865)

Formula C₁₈H₁₅ClN₂O₂S

MW 358.84

InChIKey MNJVRJDLRVPLFE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.21

logP 5.2567

PSA 68.3

MR 95.974

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.927

PM7_Total_Energy_ev -3819.38957

PM7_Electronic_Energy_ev -28236.09185

PM7_Dipole_Debye 4.77162

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.816

PM7_LUMO_Energy_ev -1.214

PM7_COSMO_Area_square_ang 346.78

PM7_COSMO_Volue_cubic_ang 402.26

PM7_Electron_Affinity_ev 1.214

PM7_Ionization_Energy_ev 9.816

PM7_Energy_Gap_ev 8.602

PM7_Global_Hardness_ev 4.301

PM7_Global_Softness_ev 0.23250406882120436

PM7_Chemical_Potential_ev -5.515

PM7_Electronigativity_ev 5.515

PM7_Back_Donation_Energy_ev -1.07525

PM7_Electrophilicity_ev 3.535831783306208

OPENEYE_Name 5-chloro-2-(6-methyl-3-pyridyl)-3-(4-methylsulfonylphenyl)pyridine

SMILES c1cc(ccc1c2cc(cnc2c3ccc(nc3)C)Cl)S(=O)(=O)C

Canonical_SMILES Clc1cnc(c(c1)c1ccc(cc1)S(=O)(=O)C)c1ccc(nc1)C

InChI 1/C18H15ClN2O2S/c1-12-3-4-14(10-20-12)18-17(9-15(19)11-21-18)13-5-7-16(8-6-13)24(2,22)23/h3-11H,1-2H3

InChI_3D 1S/C18H15ClN2O2S/c1-12-3-4-14(10-20-12)18-17(9-15(19)11-21-18)13-5-7-16(8-6-13)24(2,22)23/h3-11H,1-2H3

AuxInfo 1/0/N:17,18,6,3,1,2,4,5,7,8,9,16,10,11,14,13,12,15,24,20,19,21,22,23/E:(5,6)(7,8)(22,23)/CRV:24.6/rA:39nCCCCCCCCCCCCCCCCCCNNOOSClHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;s1d2;s3d8;d7s10;s4d5;s7d9;s11s12;s6;s16;;s9d15;s8d16;;;s13s18d21d22;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;/rC:3.47,2.7477,0;1.735,2.7476,0;;3.4699,3.7529,0;1.7349,3.7528,0;-.8675,.4975,0;3.4679,-.0011,0;.8675,1.5027,0;2.6026,-1.505,0;2.6025,2.2501,0;.8675,.4975,0;2.6026,.5001,0;2.6024,4.2605,0;3.4723,-1.0011,0;1.7328,-.0038,0;-.8675,1.5027,0;-1.735,2.0001,0;2.6023,6.2605,0;1.7284,-1.0089,0;0,2.0104,0;1.6023,5.2605,0;3.6023,5.2606,0;2.6023,5.2605,0;4.3398,-1.4985,0;3.9026,2.4971,0;1.3023,2.497,0;0,-.5,0;3.9037,4.0016,0;1.3012,4.0015,0;-1.3001,.2469,0;3.9006,.2496,0;1.3012,1.7514,0;2.6048,-2.005,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.1023,6.2605,0;3.1023,6.2606,0;2.6023,6.7605,0;

Duplicates DB01628

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01628.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01628.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01628.sdf

Formula	C₁₈H₁₅ClN₂O₂S
MW	358.84
InChIKey	MNJVRJDLRVPLFE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.21
logP	5.2567
PSA	68.3
MR	95.974
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.927
PM7_Total_Energy_ev	-3819.38957
PM7_Electronic_Energy_ev	-28236.09185
PM7_Dipole_Debye	4.77162
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.816
PM7_LUMO_Energy_ev	-1.214
PM7_COSMO_Area_square_ang	346.78
PM7_COSMO_Volue_cubic_ang	402.26
PM7_Electron_Affinity_ev	1.214
PM7_Ionization_Energy_ev	9.816
PM7_Energy_Gap_ev	8.602
PM7_Global_Hardness_ev	4.301
PM7_Global_Softness_ev	0.23250406882120436
PM7_Chemical_Potential_ev	-5.515
PM7_Electronigativity_ev	5.515
PM7_Back_Donation_Energy_ev	-1.07525
PM7_Electrophilicity_ev	3.535831783306208
OPENEYE_Name	5-chloro-2-(6-methyl-3-pyridyl)-3-(4-methylsulfonylphenyl)pyridine
SMILES	c1cc(ccc1c2cc(cnc2c3ccc(nc3)C)Cl)S(=O)(=O)C
Canonical_SMILES	Clc1cnc(c(c1)c1ccc(cc1)S(=O)(=O)C)c1ccc(nc1)C
InChI	1/C18H15ClN2O2S/c1-12-3-4-14(10-20-12)18-17(9-15(19)11-21-18)13-5-7-16(8-6-13)24(2,22)23/h3-11H,1-2H3
InChI_3D	1S/C18H15ClN2O2S/c1-12-3-4-14(10-20-12)18-17(9-15(19)11-21-18)13-5-7-16(8-6-13)24(2,22)23/h3-11H,1-2H3
AuxInfo	1/0/N:17,18,6,3,1,2,4,5,7,8,9,16,10,11,14,13,12,15,24,20,19,21,22,23/E:(5,6)(7,8)(22,23)/CRV:24.6/rA:39nCCCCCCCCCCCCCCCCCCNNOOSClHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;s1d2;s3d8;d7s10;s4d5;s7d9;s11s12;s6;s16;;s9d15;s8d16;;;s13s18d21d22;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;/rC:3.47,2.7477,0;1.735,2.7476,0;;3.4699,3.7529,0;1.7349,3.7528,0;-.8675,.4975,0;3.4679,-.0011,0;.8675,1.5027,0;2.6026,-1.505,0;2.6025,2.2501,0;.8675,.4975,0;2.6026,.5001,0;2.6024,4.2605,0;3.4723,-1.0011,0;1.7328,-.0038,0;-.8675,1.5027,0;-1.735,2.0001,0;2.6023,6.2605,0;1.7284,-1.0089,0;0,2.0104,0;1.6023,5.2605,0;3.6023,5.2606,0;2.6023,5.2605,0;4.3398,-1.4985,0;3.9026,2.4971,0;1.3023,2.497,0;0,-.5,0;3.9037,4.0016,0;1.3012,4.0015,0;-1.3001,.2469,0;3.9006,.2496,0;1.3012,1.7514,0;2.6048,-2.005,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.1023,6.2605,0;3.1023,6.2606,0;2.6023,6.7605,0;
Duplicates	DB01628
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01628.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01628.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01628.sdf