CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04817 (5145)

Formula C₁₃H₁₇N₃O₄S

MW 311.36

InChIKey LVWZTYCIRDMTEY-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.44

logP 1.8467

PSA 92.92

MR 80.9998

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.31419

PM7_Total_Energy_ev -3740.78239

PM7_Electronic_Energy_ev -26726.55065

PM7_Dipole_Debye 5.68547

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.824

PM7_LUMO_Energy_ev -0.212

PM7_COSMO_Area_square_ang 304.91

PM7_COSMO_Volue_cubic_ang 352.83

PM7_Electron_Affinity_ev 0.212

PM7_Ionization_Energy_ev 7.824

PM7_Energy_Gap_ev 7.612

PM7_Global_Hardness_ev 3.806

PM7_Global_Softness_ev 0.2627430373095113

PM7_Chemical_Potential_ev -4.018

PM7_Electronigativity_ev 4.018

PM7_Back_Donation_Energy_ev -0.9515

PM7_Electrophilicity_ev 2.120904361534419

OPENEYE_Name [(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)-methyl-amino]methanesulfonic acid

SMILES c1ccc(cc1)n2c(=O)c(c(n2C)C)N(C)CS(=O)(=O)O

Canonical_SMILES CN(c1c(C)n(n(c1=O)c1ccccc1)C)CS(=O)(=O)O

InChI 1/C13H17N3O4S/c1-10-12(14(2)9-21(18,19)20)13(17)16(15(10)3)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3,(H,18,19,20)/f/h18H

InChI_3D 1S/C13H17N3O4S/c1-10-12(14(2)9-21(18,19)20)13(17)16(15(10)3)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3,(H,18,19,20)

AuxInfo 1/1/N:10,12,11,1,2,3,4,5,13,8,6,7,9,16,15,14,17,18,19,20,21/E:(5,6)(7,8)(18,19,20)/F:10,12,11,1,2,3,4,5,13,8,6,7,9,16,15,14,17,20,18,19,21/E:(5,6)(7,8)(19,20)/CRV:21.6/rA:38cCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;s8;;;;s6s9;s8s11s14;s7s12s13;d9;;;;s13d18d19s20;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s20;/rC:.4962,4.553,0;1.3645,4.0568,0;-.3705,4.0542,0;1.366,3.0516,0;-.369,3.049,0;.4993,2.5426,0;;1.0015,0,0;-.3065,.9518,0;1.5883,-.8097,0;2.2648,1.2595,0;-.1833,-1.7223,0;-1.5832,-.7024,0;.5008,1.5426,0;1.3133,.9518,0;-.5888,-.8082,0;-1.2577,1.2604,0;-2.6834,-1.591,0;-2.4718,.3978,0;-3.572,-.4907,0;-2.5776,-.5966,0;.4954,5.053,0;1.7967,4.3081,0;-.8036,4.3041,0;1.8001,2.8036,0;-.8024,2.7996,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;-.6403,-1.9251,0;.0195,-2.1794,0;.2737,-1.5196,0;-1.6361,-1.1996,0;-1.5303,-.2052,0;-3.8664,-.8949,0;

Duplicates DB04817

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04817.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04817.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04817.sdf

Formula	C₁₃H₁₇N₃O₄S
MW	311.36
InChIKey	LVWZTYCIRDMTEY-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.44
logP	1.8467
PSA	92.92
MR	80.9998
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.31419
PM7_Total_Energy_ev	-3740.78239
PM7_Electronic_Energy_ev	-26726.55065
PM7_Dipole_Debye	5.68547
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.824
PM7_LUMO_Energy_ev	-0.212
PM7_COSMO_Area_square_ang	304.91
PM7_COSMO_Volue_cubic_ang	352.83
PM7_Electron_Affinity_ev	0.212
PM7_Ionization_Energy_ev	7.824
PM7_Energy_Gap_ev	7.612
PM7_Global_Hardness_ev	3.806
PM7_Global_Softness_ev	0.2627430373095113
PM7_Chemical_Potential_ev	-4.018
PM7_Electronigativity_ev	4.018
PM7_Back_Donation_Energy_ev	-0.9515
PM7_Electrophilicity_ev	2.120904361534419
OPENEYE_Name	[(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)-methyl-amino]methanesulfonic acid
SMILES	c1ccc(cc1)n2c(=O)c(c(n2C)C)N(C)CS(=O)(=O)O
Canonical_SMILES	CN(c1c(C)n(n(c1=O)c1ccccc1)C)CS(=O)(=O)O
InChI	1/C13H17N3O4S/c1-10-12(14(2)9-21(18,19)20)13(17)16(15(10)3)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3,(H,18,19,20)/f/h18H
InChI_3D	1S/C13H17N3O4S/c1-10-12(14(2)9-21(18,19)20)13(17)16(15(10)3)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3,(H,18,19,20)
AuxInfo	1/1/N:10,12,11,1,2,3,4,5,13,8,6,7,9,16,15,14,17,18,19,20,21/E:(5,6)(7,8)(18,19,20)/F:10,12,11,1,2,3,4,5,13,8,6,7,9,16,15,14,17,20,18,19,21/E:(5,6)(7,8)(19,20)/CRV:21.6/rA:38cCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;s8;;;;s6s9;s8s11s14;s7s12s13;d9;;;;s13d18d19s20;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s20;/rC:.4962,4.553,0;1.3645,4.0568,0;-.3705,4.0542,0;1.366,3.0516,0;-.369,3.049,0;.4993,2.5426,0;;1.0015,0,0;-.3065,.9518,0;1.5883,-.8097,0;2.2648,1.2595,0;-.1833,-1.7223,0;-1.5832,-.7024,0;.5008,1.5426,0;1.3133,.9518,0;-.5888,-.8082,0;-1.2577,1.2604,0;-2.6834,-1.591,0;-2.4718,.3978,0;-3.572,-.4907,0;-2.5776,-.5966,0;.4954,5.053,0;1.7967,4.3081,0;-.8036,4.3041,0;1.8001,2.8036,0;-.8024,2.7996,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;-.6403,-1.9251,0;.0195,-2.1794,0;.2737,-1.5196,0;-1.6361,-1.1996,0;-1.5303,-.2052,0;-3.8664,-.8949,0;
Duplicates	DB04817
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04817.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04817.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04817.sdf