CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195082_t0 (2537752)

Formula C₁₄H₁₈N₄O₄S

MW 338.38

InChIKey KPRLISYSUXUWSR-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.08

logP 2.2394

PSA 121.7

MR 84.9289

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.02102

PM7_Total_Energy_ev -4063.94358

PM7_Electronic_Energy_ev -28377.44373

PM7_Dipole_Debye 7.88823

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.212

PM7_LUMO_Energy_ev -0.822

PM7_COSMO_Area_square_ang 349.46

PM7_COSMO_Volue_cubic_ang 381.09

PM7_Electron_Affinity_ev 0.822

PM7_Ionization_Energy_ev 9.212

PM7_Energy_Gap_ev 8.39

PM7_Global_Hardness_ev 4.195

PM7_Global_Softness_ev 0.23837902264600716

PM7_Chemical_Potential_ev -5.017

PM7_Electronigativity_ev 5.017

PM7_Back_Donation_Energy_ev -1.04875

PM7_Electrophilicity_ev 3.0000344457687724

OPENEYE_Name ~{N}-ethyl-5-hydroxy-1-[4-(methylsulfamoylmethyl)phenyl]pyrazole-3-carboxamide

SMILES c1cc(ccc1CS(=O)(=O)NC)n2c(cc(n2)C(=O)NCC)O

Canonical_SMILES CCNC(=O)c1nn(c(c1)O)c1ccc(cc1)CS(=O)(=O)NC

InChI 1/C14H18N4O4S/c1-3-16-14(20)12-8-13(19)18(17-12)11-6-4-10(5-7-11)9-23(21,22)15-2/h4-8,15,19H,3,9H2,1-2H3,(H,16,20)/f/h16H

InChI_3D 1S/C14H18N4O4S/c1-3-16-14(20)12-8-13(19)18(17-12)11-6-4-10(5-7-11)9-23(21,22)15-2/h4-8,15,19H,3,9H2,1-2H3,(H,16,20)

AuxInfo 1/1/N:11,12,14,1,2,3,4,5,13,6,7,8,9,10,18,17,15,16,22,19,20,21,23/E:(4,5)(6,7)(21,22)/F:m/E:m/CRV:23.6/rA:41nCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;s5;d5;s8;;;s6;s11;d8;s7s9s15;s10s14;s12;d10;;;s9;s13s18d20d21;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s17;s18;s22;/rC:3.9712,.8996,0;3.4374,2.5504,0;3.0148,.5903,0;2.4809,2.2411,0;;4.1777,1.8781,0;2.2648,1.2595,0;-.3065,.9518,0;1.0015,0,0;-1.2577,1.2604,0;-1.5839,-1.3651,0;7.2414,3.779,0;5.1292,2.1857,0;-1.7922,-.3871,0;.5008,1.5426,0;1.3133,.9518,0;-2.0006,.591,0;7.0321,2.8011,0;-1.466,2.2385,0;6.3883,1.5419,0;5.773,3.4449,0;1.5883,-.8097,0;6.0806,2.4934,0;4.3428,.565,0;3.5427,3.0392,0;2.9116,.101,0;2.1108,2.5773,0;-.2944,-.4041,0;-2.073,-1.4693,0;-1.0949,-1.261,0;-1.4798,-1.8542,0;7.7303,3.6743,0;6.7525,3.8836,0;7.3461,4.2679,0;5.283,1.71,0;4.9753,2.6615,0;-1.3032,-.2829,0;-2.2813,-.4912,0;-2.4761,.7453,0;7.4032,2.466,0;2.0856,-.7581,0;

Duplicates CHEMBL5195082_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195082_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195082_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195082_t0.sdf

Formula	C₁₄H₁₈N₄O₄S
MW	338.38
InChIKey	KPRLISYSUXUWSR-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.08
logP	2.2394
PSA	121.7
MR	84.9289
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.02102
PM7_Total_Energy_ev	-4063.94358
PM7_Electronic_Energy_ev	-28377.44373
PM7_Dipole_Debye	7.88823
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.212
PM7_LUMO_Energy_ev	-0.822
PM7_COSMO_Area_square_ang	349.46
PM7_COSMO_Volue_cubic_ang	381.09
PM7_Electron_Affinity_ev	0.822
PM7_Ionization_Energy_ev	9.212
PM7_Energy_Gap_ev	8.39
PM7_Global_Hardness_ev	4.195
PM7_Global_Softness_ev	0.23837902264600716
PM7_Chemical_Potential_ev	-5.017
PM7_Electronigativity_ev	5.017
PM7_Back_Donation_Energy_ev	-1.04875
PM7_Electrophilicity_ev	3.0000344457687724
OPENEYE_Name	~{N}-ethyl-5-hydroxy-1-[4-(methylsulfamoylmethyl)phenyl]pyrazole-3-carboxamide
SMILES	c1cc(ccc1CS(=O)(=O)NC)n2c(cc(n2)C(=O)NCC)O
Canonical_SMILES	CCNC(=O)c1nn(c(c1)O)c1ccc(cc1)CS(=O)(=O)NC
InChI	1/C14H18N4O4S/c1-3-16-14(20)12-8-13(19)18(17-12)11-6-4-10(5-7-11)9-23(21,22)15-2/h4-8,15,19H,3,9H2,1-2H3,(H,16,20)/f/h16H
InChI_3D	1S/C14H18N4O4S/c1-3-16-14(20)12-8-13(19)18(17-12)11-6-4-10(5-7-11)9-23(21,22)15-2/h4-8,15,19H,3,9H2,1-2H3,(H,16,20)
AuxInfo	1/1/N:11,12,14,1,2,3,4,5,13,6,7,8,9,10,18,17,15,16,22,19,20,21,23/E:(4,5)(6,7)(21,22)/F:m/E:m/CRV:23.6/rA:41nCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;s5;d5;s8;;;s6;s11;d8;s7s9s15;s10s14;s12;d10;;;s9;s13s18d20d21;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s17;s18;s22;/rC:3.9712,.8996,0;3.4374,2.5504,0;3.0148,.5903,0;2.4809,2.2411,0;;4.1777,1.8781,0;2.2648,1.2595,0;-.3065,.9518,0;1.0015,0,0;-1.2577,1.2604,0;-1.5839,-1.3651,0;7.2414,3.779,0;5.1292,2.1857,0;-1.7922,-.3871,0;.5008,1.5426,0;1.3133,.9518,0;-2.0006,.591,0;7.0321,2.8011,0;-1.466,2.2385,0;6.3883,1.5419,0;5.773,3.4449,0;1.5883,-.8097,0;6.0806,2.4934,0;4.3428,.565,0;3.5427,3.0392,0;2.9116,.101,0;2.1108,2.5773,0;-.2944,-.4041,0;-2.073,-1.4693,0;-1.0949,-1.261,0;-1.4798,-1.8542,0;7.7303,3.6743,0;6.7525,3.8836,0;7.3461,4.2679,0;5.283,1.71,0;4.9753,2.6615,0;-1.3032,-.2829,0;-2.2813,-.4912,0;-2.4761,.7453,0;7.4032,2.466,0;2.0856,-.7581,0;
Duplicates	CHEMBL5195082_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195082_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195082_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195082_t0.sdf