CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197389_t1 (2540258)

Formula C₁₂H₁₂N₃O₅S

MW 310.3

InChIKey ILUMMZJNTGAXEX-CKKIUQQXNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 34

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.33

logP 1.3847

PSA 129.64

MR 74.8877

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.21409

PM7_Total_Energy_ev -3847.65151

PM7_Electronic_Energy_ev -24334.7794

PM7_Dipole_Debye 30.20138

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.995

PM7_LUMO_Energy_ev 1.909

PM7_COSMO_Area_square_ang 303.91

PM7_COSMO_Volue_cubic_ang 331.38

PM7_Electron_Affinity_ev -1.909

PM7_Ionization_Energy_ev 4.995

PM7_Energy_Gap_ev 6.904

PM7_Global_Hardness_ev 3.452

PM7_Global_Softness_ev 0.28968713789107764

PM7_Chemical_Potential_ev -1.543

PM7_Electronigativity_ev 1.543

PM7_Back_Donation_Energy_ev -0.863

PM7_Electrophilicity_ev 0.34485066628041716

OPENEYE_Name 2-[4-(methylsulfamoylmethyl)phenyl]-3-oxo-1~{H}-pyrazole-4-carboxylate

SMILES c1cc(ccc1CS(=O)(=O)NC)n2c(=O)c(c[nH]2)C(=O)[O-]

Canonical_SMILES CNS(=O)(=O)Cc1ccc(cc1)n1[nH]cc(c1=O)C(=O)O

InChI 1/C12H13N3O5S/c1-13-21(19,20)7-8-2-4-9(5-3-8)15-11(16)10(6-14-15)12(17)18/h2-6,13-14H,7H2,1H3,(H,17,18)/p-1/fC12H12N3O5S/q-1

InChI_3D 1S/C12H13N3O5S/c1-13-21(19,20)7-8-2-4-9(5-3-8)15-11(16)10(6-14-15)12(17)18/h2-6,13-14H,7H2,1H3,(H,17,18)

AuxInfo 1/1/N:11,1,2,3,4,5,12,7,8,6,9,10,15,13,14,19,16,20,17,18,21/E:(2,3)(4,5)(17,18)(19,20)/F:m/E:m/CRV:21.6/rA:33nCCCCCCCCCCCCNNNOOOOO-SHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s6;s6;;s7;s5;s8s9s13;s11;d10;;;d9;s10;s12s15d17d18;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s13;s15;/rC:1.3645,4.0568,0;-.3705,4.0542,0;1.366,3.0516,0;-.369,3.049,0;1.0015,0,0;;.4962,4.553,0;.4993,2.5426,0;-.3065,.9518,0;-.5888,-.8082,0;1.3569,8.0543,0;.4947,5.553,0;1.3133,.9518,0;.5008,1.5426,0;.4916,7.553,0;-1.5832,-.7024,0;-.5069,6.5515,0;1.4931,6.5545,0;-1.2577,1.2604,0;-.1833,-1.7223,0;.4931,6.553,0;1.7967,4.3081,0;-.8036,4.3041,0;1.8001,2.8036,0;-.8024,2.7996,0;1.2949,-.4049,0;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;.0582,7.8023,0;

Duplicates CHEMBL5197389_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197389_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197389_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197389_t1.sdf

Formula	C₁₂H₁₂N₃O₅S
MW	310.3
InChIKey	ILUMMZJNTGAXEX-CKKIUQQXNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	34
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.33
logP	1.3847
PSA	129.64
MR	74.8877
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.21409
PM7_Total_Energy_ev	-3847.65151
PM7_Electronic_Energy_ev	-24334.7794
PM7_Dipole_Debye	30.20138
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.995
PM7_LUMO_Energy_ev	1.909
PM7_COSMO_Area_square_ang	303.91
PM7_COSMO_Volue_cubic_ang	331.38
PM7_Electron_Affinity_ev	-1.909
PM7_Ionization_Energy_ev	4.995
PM7_Energy_Gap_ev	6.904
PM7_Global_Hardness_ev	3.452
PM7_Global_Softness_ev	0.28968713789107764
PM7_Chemical_Potential_ev	-1.543
PM7_Electronigativity_ev	1.543
PM7_Back_Donation_Energy_ev	-0.863
PM7_Electrophilicity_ev	0.34485066628041716
OPENEYE_Name	2-[4-(methylsulfamoylmethyl)phenyl]-3-oxo-1~{H}-pyrazole-4-carboxylate
SMILES	c1cc(ccc1CS(=O)(=O)NC)n2c(=O)c(c[nH]2)C(=O)[O-]
Canonical_SMILES	CNS(=O)(=O)Cc1ccc(cc1)n1[nH]cc(c1=O)C(=O)O
InChI	1/C12H13N3O5S/c1-13-21(19,20)7-8-2-4-9(5-3-8)15-11(16)10(6-14-15)12(17)18/h2-6,13-14H,7H2,1H3,(H,17,18)/p-1/fC12H12N3O5S/q-1
InChI_3D	1S/C12H13N3O5S/c1-13-21(19,20)7-8-2-4-9(5-3-8)15-11(16)10(6-14-15)12(17)18/h2-6,13-14H,7H2,1H3,(H,17,18)
AuxInfo	1/1/N:11,1,2,3,4,5,12,7,8,6,9,10,15,13,14,19,16,20,17,18,21/E:(2,3)(4,5)(17,18)(19,20)/F:m/E:m/CRV:21.6/rA:33nCCCCCCCCCCCCNNNOOOOO-SHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s6;s6;;s7;s5;s8s9s13;s11;d10;;;d9;s10;s12s15d17d18;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s13;s15;/rC:1.3645,4.0568,0;-.3705,4.0542,0;1.366,3.0516,0;-.369,3.049,0;1.0015,0,0;;.4962,4.553,0;.4993,2.5426,0;-.3065,.9518,0;-.5888,-.8082,0;1.3569,8.0543,0;.4947,5.553,0;1.3133,.9518,0;.5008,1.5426,0;.4916,7.553,0;-1.5832,-.7024,0;-.5069,6.5515,0;1.4931,6.5545,0;-1.2577,1.2604,0;-.1833,-1.7223,0;.4931,6.553,0;1.7967,4.3081,0;-.8036,4.3041,0;1.8001,2.8036,0;-.8024,2.7996,0;1.2949,-.4049,0;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;.0582,7.8023,0;
Duplicates	CHEMBL5197389_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197389_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197389_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197389_t1.sdf