CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12680_p0 (10462)

Formula C₁₉H₁₉N₃O₂S

MW 353.44

InChIKey JJZFWROHYSMCMU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.95

logP 3.9518

PSA 70.68

MR 105.04

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.30046

PM7_Total_Energy_ev -3914.45459

PM7_Electronic_Energy_ev -30692.59997

PM7_Dipole_Debye 4.99047

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.098

PM7_LUMO_Energy_ev -1.216

PM7_COSMO_Area_square_ang 354.21

PM7_COSMO_Volue_cubic_ang 408.9

PM7_Electron_Affinity_ev 1.216

PM7_Ionization_Energy_ev 8.098

PM7_Energy_Gap_ev 6.882

PM7_Global_Hardness_ev 3.441

PM7_Global_Softness_ev 0.2906131938390003

PM7_Chemical_Potential_ev -4.657

PM7_Electronigativity_ev 4.657

PM7_Back_Donation_Energy_ev -0.86025

PM7_Electrophilicity_ev 3.1513584713746003

OPENEYE_Name 3-(benzenesulfonyl)-8-piperazin-1-yl-quinoline

SMILES c1ccc(cc1)S(=O)(=O)c2cc3cccc(c3nc2)N4CCNCC4

Canonical_SMILES O=S(=O)(c1cnc2c(c1)cccc2N1CCNCC1)c1ccccc1

InChI 1/C19H19N3O2S/c23-25(24,16-6-2-1-3-7-16)17-13-15-5-4-8-18(19(15)21-14-17)22-11-9-20-10-12-22/h1-8,13-14,20H,9-12H2

InChI_3D 1S/C19H19N3O2S/c23-25(24,16-6-2-1-3-7-16)17-13-15-5-4-8-18(19(15)21-14-17)22-11-9-20-10-12-22/h1-8,13-14,20H,9-12H2

AuxInfo 1/0/N:1,2,3,4,5,7,8,6,16,17,18,19,9,10,11,14,15,13,12,21,20,22,23,24,25/E:(2,3)(6,7)(9,10)(11,12)(23,24)/CRV:25.6/rA:44nCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s4;s2;d3;;;s5d9;s11;d6s12;d7s8;s9d10;;;s16;s17;s10d12;s16s17;s13s18s19;;;s14s15d23d24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;s18;s19;s19;s21;/rC:6.9423,-2.032,0;6.0749,-2.5296,0;6.9508,-1.032,0;;.8707,-.4993,0;0,1.0089,0;5.2072,-2.0222,0;6.0831,-.5245,0;2.6039,-.5053,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;.8707,1.5185,0;5.2069,-1.017,0;3.4805,-.0073,0;1.7381,4.0311,0;.0033,4.0311,0;1.7381,3.026,0;.0033,3.026,0;2.6125,1.5125,0;.8707,4.5287,0;.8707,2.5185,0;3.8389,-1.3754,0;4.8486,.3511,0;4.3437,-.5122,0;7.3739,-2.2844,0;6.0728,-3.0296,0;7.3856,-.785,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;4.7735,-2.271,0;6.0874,-.0245,0;2.6011,-1.0053,0;3.9191,1.2491,0;1.9082,4.5013,0;2.2306,3.9447,0;-.4892,3.9447,0;-.1668,4.5013,0;2.2303,3.1138,0;1.9109,2.5568,0;-.1695,2.5568,0;-.4889,3.1138,0;.8707,5.0287,0;

Duplicates DB12680_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12680_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12680_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12680_p0.sdf

Formula	C₁₉H₁₉N₃O₂S
MW	353.44
InChIKey	JJZFWROHYSMCMU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.95
logP	3.9518
PSA	70.68
MR	105.04
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.30046
PM7_Total_Energy_ev	-3914.45459
PM7_Electronic_Energy_ev	-30692.59997
PM7_Dipole_Debye	4.99047
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.098
PM7_LUMO_Energy_ev	-1.216
PM7_COSMO_Area_square_ang	354.21
PM7_COSMO_Volue_cubic_ang	408.9
PM7_Electron_Affinity_ev	1.216
PM7_Ionization_Energy_ev	8.098
PM7_Energy_Gap_ev	6.882
PM7_Global_Hardness_ev	3.441
PM7_Global_Softness_ev	0.2906131938390003
PM7_Chemical_Potential_ev	-4.657
PM7_Electronigativity_ev	4.657
PM7_Back_Donation_Energy_ev	-0.86025
PM7_Electrophilicity_ev	3.1513584713746003
OPENEYE_Name	3-(benzenesulfonyl)-8-piperazin-1-yl-quinoline
SMILES	c1ccc(cc1)S(=O)(=O)c2cc3cccc(c3nc2)N4CCNCC4
Canonical_SMILES	O=S(=O)(c1cnc2c(c1)cccc2N1CCNCC1)c1ccccc1
InChI	1/C19H19N3O2S/c23-25(24,16-6-2-1-3-7-16)17-13-15-5-4-8-18(19(15)21-14-17)22-11-9-20-10-12-22/h1-8,13-14,20H,9-12H2
InChI_3D	1S/C19H19N3O2S/c23-25(24,16-6-2-1-3-7-16)17-13-15-5-4-8-18(19(15)21-14-17)22-11-9-20-10-12-22/h1-8,13-14,20H,9-12H2
AuxInfo	1/0/N:1,2,3,4,5,7,8,6,16,17,18,19,9,10,11,14,15,13,12,21,20,22,23,24,25/E:(2,3)(6,7)(9,10)(11,12)(23,24)/CRV:25.6/rA:44nCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s4;s2;d3;;;s5d9;s11;d6s12;d7s8;s9d10;;;s16;s17;s10d12;s16s17;s13s18s19;;;s14s15d23d24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;s18;s19;s19;s21;/rC:6.9423,-2.032,0;6.0749,-2.5296,0;6.9508,-1.032,0;;.8707,-.4993,0;0,1.0089,0;5.2072,-2.0222,0;6.0831,-.5245,0;2.6039,-.5053,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;.8707,1.5185,0;5.2069,-1.017,0;3.4805,-.0073,0;1.7381,4.0311,0;.0033,4.0311,0;1.7381,3.026,0;.0033,3.026,0;2.6125,1.5125,0;.8707,4.5287,0;.8707,2.5185,0;3.8389,-1.3754,0;4.8486,.3511,0;4.3437,-.5122,0;7.3739,-2.2844,0;6.0728,-3.0296,0;7.3856,-.785,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;4.7735,-2.271,0;6.0874,-.0245,0;2.6011,-1.0053,0;3.9191,1.2491,0;1.9082,4.5013,0;2.2306,3.9447,0;-.4892,3.9447,0;-.1668,4.5013,0;2.2303,3.1138,0;1.9109,2.5568,0;-.1695,2.5568,0;-.4889,3.1138,0;.8707,5.0287,0;
Duplicates	DB12680_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12680_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12680_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12680_p0.sdf