CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199644_t0 (2542628)

Formula C₁₅H₁₈N₄O₄S

MW 350.39

InChIKey SQPTXFYIUIXZGC-HCKMINDGNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 8

Unbranched_Chain 2

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 0.24

logP 2.3819

PSA 121.7

MR 87.6219

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.41185

PM7_Total_Energy_ev -4185.70487

PM7_Electronic_Energy_ev -29726.60094

PM7_Dipole_Debye 8.00046

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.24

PM7_LUMO_Energy_ev -0.865

PM7_COSMO_Area_square_ang 362.48

PM7_COSMO_Volue_cubic_ang 394.67

PM7_Electron_Affinity_ev 0.865

PM7_Ionization_Energy_ev 9.24

PM7_Energy_Gap_ev 8.375

PM7_Global_Hardness_ev 4.1875

PM7_Global_Softness_ev 0.23880597014925373

PM7_Chemical_Potential_ev -5.0525

PM7_Electronigativity_ev 5.0525

PM7_Back_Donation_Energy_ev -1.046875

PM7_Electrophilicity_ev 3.0480902985074625

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

SMILES c1cc(ccc1CS(=O)(=O)NC)n2c(cc(n2)C(=O)NC3CC3)O

Canonical_SMILES CNS(=O)(=O)Cc1ccc(cc1)n1nc(cc1O)C(=O)NC1CC1

InChI 1/C15H18N4O4S/c1-16-24(22,23)9-10-2-6-12(7-3-10)19-14(20)8-13(18-19)15(21)17-11-4-5-11/h2-3,6-8,11,16,20H,4-5,9H2,1H3,(H,17,21)/f/h17H

InChI_3D 1S/C15H18N4O4S/c1-16-24(22,23)9-10-2-6-12(7-3-10)19-14(20)8-13(18-19)15(21)17-11-4-5-11/h2-3,6-8,11,16,20H,4-5,9H2,1H3,(H,17,21)

AuxInfo 1/1/N:14,1,2,11,12,3,4,5,15,6,13,7,8,9,10,19,18,16,17,23,20,21,22,24/E:(2,3)(4,5)(6,7)(22,23)/F:m/E:m/CRV:24.6/rA:42nCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;s5;d5;s8;;s11;s11s12;;s6;d8;s7s9s16;s10s13;s14;d10;;;s9;s15s19d21d22;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s18;s19;s23;/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;-3.4224,.0152,0;-3.9529,.8628,0;-2.9517,.8996,0;7.2414,3.779,0;5.1292,2.1857,0;.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;-3.7938,-.3196,0;-3.0283,-.2927,0;-4.0576,1.3517,0;-4.4163,.675,0;-2.8827,1.3948,0;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;-1.8964,.102,0;7.4032,2.466,0;2.0856,-.7581,0;

Duplicates CHEMBL5199644_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199644_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199644_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199644_t0.sdf

Formula	C₁₅H₁₈N₄O₄S
MW	350.39
InChIKey	SQPTXFYIUIXZGC-HCKMINDGNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	8
Unbranched_Chain	2
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	0.24
logP	2.3819
PSA	121.7
MR	87.6219
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.41185
PM7_Total_Energy_ev	-4185.70487
PM7_Electronic_Energy_ev	-29726.60094
PM7_Dipole_Debye	8.00046
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.24
PM7_LUMO_Energy_ev	-0.865
PM7_COSMO_Area_square_ang	362.48
PM7_COSMO_Volue_cubic_ang	394.67
PM7_Electron_Affinity_ev	0.865
PM7_Ionization_Energy_ev	9.24
PM7_Energy_Gap_ev	8.375
PM7_Global_Hardness_ev	4.1875
PM7_Global_Softness_ev	0.23880597014925373
PM7_Chemical_Potential_ev	-5.0525
PM7_Electronigativity_ev	5.0525
PM7_Back_Donation_Energy_ev	-1.046875
PM7_Electrophilicity_ev	3.0480902985074625
OPENEYE_Name	~{N}-cyclopropyl-5-hydroxy-1-[4-(methylsulfamoylmethyl)phenyl]pyrazole-3-carboxamide
SMILES	c1cc(ccc1CS(=O)(=O)NC)n2c(cc(n2)C(=O)NC3CC3)O
Canonical_SMILES	CNS(=O)(=O)Cc1ccc(cc1)n1nc(cc1O)C(=O)NC1CC1
InChI	1/C15H18N4O4S/c1-16-24(22,23)9-10-2-6-12(7-3-10)19-14(20)8-13(18-19)15(21)17-11-4-5-11/h2-3,6-8,11,16,20H,4-5,9H2,1H3,(H,17,21)/f/h17H
InChI_3D	1S/C15H18N4O4S/c1-16-24(22,23)9-10-2-6-12(7-3-10)19-14(20)8-13(18-19)15(21)17-11-4-5-11/h2-3,6-8,11,16,20H,4-5,9H2,1H3,(H,17,21)
AuxInfo	1/1/N:14,1,2,11,12,3,4,5,15,6,13,7,8,9,10,19,18,16,17,23,20,21,22,24/E:(2,3)(4,5)(6,7)(22,23)/F:m/E:m/CRV:24.6/rA:42nCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;s5;d5;s8;;s11;s11s12;;s6;d8;s7s9s16;s10s13;s14;d10;;;s9;s15s19d21d22;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s18;s19;s23;/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;-3.4224,.0152,0;-3.9529,.8628,0;-2.9517,.8996,0;7.2414,3.779,0;5.1292,2.1857,0;.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;-3.7938,-.3196,0;-3.0283,-.2927,0;-4.0576,1.3517,0;-4.4163,.675,0;-2.8827,1.3948,0;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;-1.8964,.102,0;7.4032,2.466,0;2.0856,-.7581,0;
Duplicates	CHEMBL5199644_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199644_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199644_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199644_t0.sdf