CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12680_p7 (10463)

Formula C₁₉H₂₀N₃O₂S

MW 354.45

InChIKey JJZFWROHYSMCMU-AVTWZQPZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.95

logP 4.166

PSA 75.26

MR 106.002

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 161.60499

PM7_Total_Energy_ev -3921.79844

PM7_Electronic_Energy_ev -31376.51156

PM7_Dipole_Debye 21.26159

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.447

PM7_LUMO_Energy_ev -3.984

PM7_COSMO_Area_square_ang 351.41

PM7_COSMO_Volue_cubic_ang 410.83

PM7_Electron_Affinity_ev 3.984

PM7_Ionization_Energy_ev 11.447

PM7_Energy_Gap_ev 7.463

PM7_Global_Hardness_ev 3.7315

PM7_Global_Softness_ev 0.26798874447273213

PM7_Chemical_Potential_ev -7.7155

PM7_Electronigativity_ev 7.7155

PM7_Back_Donation_Energy_ev -0.932875

PM7_Electrophilicity_ev 7.976542978694895

OPENEYE_Name 3-(benzenesulfonyl)-8-piperazin-4-ium-1-yl-quinoline

SMILES c1ccc(cc1)S(=O)(=O)c2cc3cccc(c3nc2)N4CC[NH2+]CC4

Canonical_SMILES O=S(=O)(c1cnc2c(c1)cccc2N1CC[NH2+]CC1)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/p+1/fC19H20N3O2S/h20H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/CRV:25.6/rA:45nCCCCCCCCCCCCCCCCCCCNN+NOOSHHHHHHHHHHHHHHHHHHHH/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;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;.0033,4.0212,0;1.7381,4.0212,0;.0033,3.0161,0;1.7381,3.0161,0;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;-.4889,3.9334,0;-.1695,4.4904,0;1.9109,4.4904,0;2.2303,3.9334,0;-.1668,2.5459,0;-.4892,3.1025,0;2.2306,3.1025,0;1.9082,2.5459,0;.5486,4.9111,0;1.1928,4.9111,0;

Duplicates DB12680_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12680_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12680_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12680_p7.sdf

Formula	C₁₉H₂₀N₃O₂S
MW	354.45
InChIKey	JJZFWROHYSMCMU-AVTWZQPZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.95
logP	4.166
PSA	75.26
MR	106.002
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	161.60499
PM7_Total_Energy_ev	-3921.79844
PM7_Electronic_Energy_ev	-31376.51156
PM7_Dipole_Debye	21.26159
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.447
PM7_LUMO_Energy_ev	-3.984
PM7_COSMO_Area_square_ang	351.41
PM7_COSMO_Volue_cubic_ang	410.83
PM7_Electron_Affinity_ev	3.984
PM7_Ionization_Energy_ev	11.447
PM7_Energy_Gap_ev	7.463
PM7_Global_Hardness_ev	3.7315
PM7_Global_Softness_ev	0.26798874447273213
PM7_Chemical_Potential_ev	-7.7155
PM7_Electronigativity_ev	7.7155
PM7_Back_Donation_Energy_ev	-0.932875
PM7_Electrophilicity_ev	7.976542978694895
OPENEYE_Name	3-(benzenesulfonyl)-8-piperazin-4-ium-1-yl-quinoline
SMILES	c1ccc(cc1)S(=O)(=O)c2cc3cccc(c3nc2)N4CC[NH2+]CC4
Canonical_SMILES	O=S(=O)(c1cnc2c(c1)cccc2N1CC[NH2+]CC1)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/p+1/fC19H20N3O2S/h20H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/CRV:25.6/rA:45nCCCCCCCCCCCCCCCCCCCNN+NOOSHHHHHHHHHHHHHHHHHHHH/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;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;.0033,4.0212,0;1.7381,4.0212,0;.0033,3.0161,0;1.7381,3.0161,0;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;-.4889,3.9334,0;-.1695,4.4904,0;1.9109,4.4904,0;2.2303,3.9334,0;-.1668,2.5459,0;-.4892,3.1025,0;2.2306,3.1025,0;1.9082,2.5459,0;.5486,4.9111,0;1.1928,4.9111,0;
Duplicates	DB12680_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12680_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12680_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12680_p7.sdf