CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195082_t1 (2537753)

Formula C₁₄H₁₈N₄O₄S

MW 338.38

InChIKey LIRIDTPITIXANJ-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 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.09

logP 1.8271

PSA 121.44

MR 85.7316

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.81423

PM7_Total_Energy_ev -4063.68224

PM7_Electronic_Energy_ev -28381.17358

PM7_Dipole_Debye 9.29769

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.861

PM7_LUMO_Energy_ev -0.973

PM7_COSMO_Area_square_ang 348.97

PM7_COSMO_Volue_cubic_ang 382.57

PM7_Electron_Affinity_ev 0.973

PM7_Ionization_Energy_ev 8.861

PM7_Energy_Gap_ev 7.888

PM7_Global_Hardness_ev 3.944

PM7_Global_Softness_ev 0.2535496957403651

PM7_Chemical_Potential_ev -4.917

PM7_Electronigativity_ev 4.917

PM7_Back_Donation_Energy_ev -0.986

PM7_Electrophilicity_ev 3.06502142494929

OPENEYE_Name ~{N}-ethyl-2-[4-(methylsulfamoylmethyl)phenyl]-3-oxo-1~{H}-pyrazole-5-carboxamide

SMILES c1cc(ccc1CS(=O)(=O)NC)n2c(=O)cc([nH]2)C(=O)NCC

Canonical_SMILES CCNC(=O)c1[nH]n(c(=O)c1)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/h4-8,15,17H,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/h4-8,15,17H,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;d5;s5;s8;;;s6;s11;s8;s7s9s15;s10s14;s12;d10;;;d9;s13s18d20d21;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s17;s18;/rC:1.3645,4.0568,0;-.3705,4.0542,0;1.366,3.0516,0;-.369,3.049,0;;.4962,4.553,0;.4993,2.5426,0;1.0015,0,0;-.3065,.9518,0;1.5883,-.8097,0;3.3986,1.1197,0;1.3569,8.0543,0;.4947,5.553,0;2.9908,.2067,0;1.3133,.9518,0;.5008,1.5426,0;2.583,-.7064,0;.4916,7.553,0;1.1805,-1.7228,0;-.5069,6.5515,0;1.4931,6.5545,0;-1.2577,1.2604,0;.4931,6.553,0;1.7967,4.3081,0;-.8036,4.3041,0;1.8001,2.8036,0;-.8024,2.7996,0;-.2944,-.4041,0;3.8552,.9158,0;2.9421,1.3236,0;3.6026,1.5762,0;1.6075,7.6217,0;1.1062,8.4869,0;1.7895,8.305,0;-.0053,5.5522,0;.9947,5.5538,0;2.5343,.4106,0;3.4473,.0027,0;1.789,1.1056,0;2.8764,-1.1113,0;.0582,7.8023,0;

Duplicates CHEMBL5195082_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195082_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195082_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195082_t1.sdf

Formula	C₁₄H₁₈N₄O₄S
MW	338.38
InChIKey	LIRIDTPITIXANJ-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	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.09
logP	1.8271
PSA	121.44
MR	85.7316
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.81423
PM7_Total_Energy_ev	-4063.68224
PM7_Electronic_Energy_ev	-28381.17358
PM7_Dipole_Debye	9.29769
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.861
PM7_LUMO_Energy_ev	-0.973
PM7_COSMO_Area_square_ang	348.97
PM7_COSMO_Volue_cubic_ang	382.57
PM7_Electron_Affinity_ev	0.973
PM7_Ionization_Energy_ev	8.861
PM7_Energy_Gap_ev	7.888
PM7_Global_Hardness_ev	3.944
PM7_Global_Softness_ev	0.2535496957403651
PM7_Chemical_Potential_ev	-4.917
PM7_Electronigativity_ev	4.917
PM7_Back_Donation_Energy_ev	-0.986
PM7_Electrophilicity_ev	3.06502142494929
OPENEYE_Name	~{N}-ethyl-2-[4-(methylsulfamoylmethyl)phenyl]-3-oxo-1~{H}-pyrazole-5-carboxamide
SMILES	c1cc(ccc1CS(=O)(=O)NC)n2c(=O)cc([nH]2)C(=O)NCC
Canonical_SMILES	CCNC(=O)c1[nH]n(c(=O)c1)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/h4-8,15,17H,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/h4-8,15,17H,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;d5;s5;s8;;;s6;s11;s8;s7s9s15;s10s14;s12;d10;;;d9;s13s18d20d21;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s17;s18;/rC:1.3645,4.0568,0;-.3705,4.0542,0;1.366,3.0516,0;-.369,3.049,0;;.4962,4.553,0;.4993,2.5426,0;1.0015,0,0;-.3065,.9518,0;1.5883,-.8097,0;3.3986,1.1197,0;1.3569,8.0543,0;.4947,5.553,0;2.9908,.2067,0;1.3133,.9518,0;.5008,1.5426,0;2.583,-.7064,0;.4916,7.553,0;1.1805,-1.7228,0;-.5069,6.5515,0;1.4931,6.5545,0;-1.2577,1.2604,0;.4931,6.553,0;1.7967,4.3081,0;-.8036,4.3041,0;1.8001,2.8036,0;-.8024,2.7996,0;-.2944,-.4041,0;3.8552,.9158,0;2.9421,1.3236,0;3.6026,1.5762,0;1.6075,7.6217,0;1.1062,8.4869,0;1.7895,8.305,0;-.0053,5.5522,0;.9947,5.5538,0;2.5343,.4106,0;3.4473,.0027,0;1.789,1.1056,0;2.8764,-1.1113,0;.0582,7.8023,0;
Duplicates	CHEMBL5195082_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195082_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195082_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195082_t1.sdf