CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199644_t1 (2542629)

Formula C₁₅H₁₈N₄O₄S

MW 350.39

InChIKey QTXUOXLHIKMVID-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 7

Unbranched_Chain 2

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 0.25

logP 1.9696

PSA 121.44

MR 88.4246

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.64298

PM7_Total_Energy_ev -4185.46502

PM7_Electronic_Energy_ev -29686.16764

PM7_Dipole_Debye 9.03614

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.894

PM7_LUMO_Energy_ev -1.032

PM7_COSMO_Area_square_ang 362.38

PM7_COSMO_Volue_cubic_ang 395.44

PM7_Electron_Affinity_ev 1.032

PM7_Ionization_Energy_ev 8.894

PM7_Energy_Gap_ev 7.862

PM7_Global_Hardness_ev 3.931

PM7_Global_Softness_ev 0.2543881963876876

PM7_Chemical_Potential_ev -4.963

PM7_Electronigativity_ev 4.963

PM7_Back_Donation_Energy_ev -0.98275

PM7_Electrophilicity_ev 3.1329647672348004

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

SMILES c1cc(ccc1CS(=O)(=O)NC)n2c(=O)cc([nH]2)C(=O)NC3CC3

Canonical_SMILES CNS(=O)(=O)Cc1ccc(cc1)n1[nH]c(cc1=O)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/h2-3,6-8,11,16,18H,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/h2-3,6-8,11,16,18H,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;d5;s5;s8;;s11;s11s12;;s6;s8;s7s9s16;s10s13;s14;d10;;;d9;s15s19d21d22;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s16;s18;s19;/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;4.0711,-1.0787,0;4.0005,-2.0762,0;3.1698,-1.5161,0;1.3569,8.0543,0;.4947,5.553,0;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;4.5684,-1.027,0;3.934,-.5978,0;3.7971,-2.5329,0;4.4856,-2.1974,0;2.8223,-1.8756,0;1.6075,7.6217,0;1.1062,8.4869,0;1.7895,8.305,0;-.0053,5.5522,0;.9947,5.5538,0;1.789,1.1056,0;2.7869,-.2499,0;.0582,7.8023,0;

Duplicates CHEMBL5199644_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199644_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199644_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199644_t1.sdf

Formula	C₁₅H₁₈N₄O₄S
MW	350.39
InChIKey	QTXUOXLHIKMVID-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	7
Unbranched_Chain	2
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	0.25
logP	1.9696
PSA	121.44
MR	88.4246
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.64298
PM7_Total_Energy_ev	-4185.46502
PM7_Electronic_Energy_ev	-29686.16764
PM7_Dipole_Debye	9.03614
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.894
PM7_LUMO_Energy_ev	-1.032
PM7_COSMO_Area_square_ang	362.38
PM7_COSMO_Volue_cubic_ang	395.44
PM7_Electron_Affinity_ev	1.032
PM7_Ionization_Energy_ev	8.894
PM7_Energy_Gap_ev	7.862
PM7_Global_Hardness_ev	3.931
PM7_Global_Softness_ev	0.2543881963876876
PM7_Chemical_Potential_ev	-4.963
PM7_Electronigativity_ev	4.963
PM7_Back_Donation_Energy_ev	-0.98275
PM7_Electrophilicity_ev	3.1329647672348004
OPENEYE_Name	~{N}-cyclopropyl-2-[4-(methylsulfamoylmethyl)phenyl]-3-oxo-1~{H}-pyrazole-5-carboxamide
SMILES	c1cc(ccc1CS(=O)(=O)NC)n2c(=O)cc([nH]2)C(=O)NC3CC3
Canonical_SMILES	CNS(=O)(=O)Cc1ccc(cc1)n1[nH]c(cc1=O)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/h2-3,6-8,11,16,18H,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/h2-3,6-8,11,16,18H,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;d5;s5;s8;;s11;s11s12;;s6;s8;s7s9s16;s10s13;s14;d10;;;d9;s15s19d21d22;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s16;s18;s19;/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;4.0711,-1.0787,0;4.0005,-2.0762,0;3.1698,-1.5161,0;1.3569,8.0543,0;.4947,5.553,0;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;4.5684,-1.027,0;3.934,-.5978,0;3.7971,-2.5329,0;4.4856,-2.1974,0;2.8223,-1.8756,0;1.6075,7.6217,0;1.1062,8.4869,0;1.7895,8.305,0;-.0053,5.5522,0;.9947,5.5538,0;1.789,1.1056,0;2.7869,-.2499,0;.0582,7.8023,0;
Duplicates	CHEMBL5199644_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199644_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199644_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199644_t1.sdf