CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32169_m3 (10088)

Formula C₁₃H₁₆N₃O₄S

MW 310.35

InChIKey LVWZTYCIRDMTEY-IXMHINMLNA-M

Entry_Date 2023-11-01

Net_Charge -1

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 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.22

logP 1.8467

PSA 92.92

MR 80.9998

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.79917

PM7_Total_Energy_ev -3729.07706

PM7_Electronic_Energy_ev -25990.25647

PM7_Dipole_Debye 20.451

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.581

PM7_LUMO_Energy_ev 2.029

PM7_COSMO_Area_square_ang 308.1

PM7_COSMO_Volue_cubic_ang 346.42

PM7_Electron_Affinity_ev -2.029

PM7_Ionization_Energy_ev 4.581

PM7_Energy_Gap_ev 6.61

PM7_Global_Hardness_ev 3.305

PM7_Global_Softness_ev 0.30257186081694404

PM7_Chemical_Potential_ev -1.276

PM7_Electronigativity_ev 1.276

PM7_Back_Donation_Energy_ev -0.82625

PM7_Electrophilicity_ev 0.24632012102874432

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

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)/p-1/fC13H16N3O4S/q-1

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:10,12,11,1,2,3,4,5,13,8,6,7,9,16,15,14,18,17,19,20,21/E:(5,6)(7,8)(18,19,20)/F:m/E:m/CRV:21.6/rA:37cCCCCCCCCCCCCCNNNO-OOOSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;s8;;;;s6s9;s8s11s14;s7s12s13;;d9;;;s13s17d19d20;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;/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;-3.572,-.4907,0;-1.2577,1.2604,0;-2.6834,-1.591,0;-2.4718,.3978,0;-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;

Duplicates ChEBI32169_m3;ChEBI59033_m1;ChEBI62086

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32169_m3.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32169_m3.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32169_m3.sdf

Formula	C₁₃H₁₆N₃O₄S
MW	310.35
InChIKey	LVWZTYCIRDMTEY-IXMHINMLNA-M
Entry_Date	2023-11-01
Net_Charge	-1
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	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.22
logP	1.8467
PSA	92.92
MR	80.9998
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.79917
PM7_Total_Energy_ev	-3729.07706
PM7_Electronic_Energy_ev	-25990.25647
PM7_Dipole_Debye	20.451
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.581
PM7_LUMO_Energy_ev	2.029
PM7_COSMO_Area_square_ang	308.1
PM7_COSMO_Volue_cubic_ang	346.42
PM7_Electron_Affinity_ev	-2.029
PM7_Ionization_Energy_ev	4.581
PM7_Energy_Gap_ev	6.61
PM7_Global_Hardness_ev	3.305
PM7_Global_Softness_ev	0.30257186081694404
PM7_Chemical_Potential_ev	-1.276
PM7_Electronigativity_ev	1.276
PM7_Back_Donation_Energy_ev	-0.82625
PM7_Electrophilicity_ev	0.24632012102874432
OPENEYE_Name	[(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)-methyl-amino]methanesulfonate
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)/p-1/fC13H16N3O4S/q-1
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:10,12,11,1,2,3,4,5,13,8,6,7,9,16,15,14,18,17,19,20,21/E:(5,6)(7,8)(18,19,20)/F:m/E:m/CRV:21.6/rA:37cCCCCCCCCCCCCCNNNO-OOOSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;s8;;;;s6s9;s8s11s14;s7s12s13;;d9;;;s13s17d19d20;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;/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;-3.572,-.4907,0;-1.2577,1.2604,0;-2.6834,-1.591,0;-2.4718,.3978,0;-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;
Duplicates	ChEBI32169_m3;ChEBI59033_m1;ChEBI62086
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32169_m3.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32169_m3.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32169_m3.sdf