CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192663_t1 (106230)

Formula C₁₀H₉N₂O₄S

MW 253.25

InChIKey VFMNIJOKAXPZLE-SLQNLBBENA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 27

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.74

logP 1.8015

PSA 100.54

MR 61.2145

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.07942

PM7_Total_Energy_ev -3080.70234

PM7_Electronic_Energy_ev -17690.45823

PM7_Dipole_Debye 18.32835

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.871

PM7_LUMO_Energy_ev 2.05

PM7_COSMO_Area_square_ang 251.28

PM7_COSMO_Volue_cubic_ang 264.52

PM7_Electron_Affinity_ev -2.05

PM7_Ionization_Energy_ev 5.871

PM7_Energy_Gap_ev 7.921

PM7_Global_Hardness_ev 3.9605

PM7_Global_Softness_ev 0.2524933720489837

PM7_Chemical_Potential_ev -1.9105

PM7_Electronigativity_ev 1.9105

PM7_Back_Donation_Energy_ev -0.990125

PM7_Electrophilicity_ev 0.46080169801792703

OPENEYE_Name 4-(5-methyl-3-oxo-1~{H}-pyrazol-2-yl)benzenesulfonate

SMILES c1cc(ccc1n2c(=O)cc([nH]2)C)S(=O)(=O)[O-]

Canonical_SMILES Cc1cc(=O)n([nH]1)c1ccc(cc1)S(=O)(=O)O

InChI 1/C10H10N2O4S/c1-7-6-10(13)12(11-7)8-2-4-9(5-3-8)17(14,15)16/h2-6,11H,1H3,(H,14,15,16)/p-1/fC10H9N2O4S/q-1

InChI_3D 1S/C10H10N2O4S/c1-7-6-10(13)12(11-7)8-2-4-9(5-3-8)17(14,15)16/h2-6,11H,1H3,(H,14,15,16)

AuxInfo 1/1/N:10,1,2,3,4,9,7,5,6,8,11,12,13,14,15,16,17/E:(2,3)(4,5)(14,15,16)/F:m/E:m/CRV:17.6/rA:26nCCCCCCCCCCNNOOOO-SHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;d7s8;s7;s7;s5s8s11;d8;;;;s6d14d15s16;s1;s2;s3;s4;s9;s10;s10;s10;s11;/rC:-.369,3.0388,0;1.366,3.0414,0;-.3705,4.044,0;1.3645,4.0466,0;.4993,2.5426,0;.4962,4.553,0;1.0015,0,0;-.3065,.9518,0;;1.5883,-.8097,0;1.3133,.9518,0;.5008,1.5426,0;-1.2577,1.2604,0;-.5053,5.5515,0;1.4947,5.5545,0;.4931,6.553,0;.4947,5.553,0;-.8013,2.7875,0;1.799,2.7915,0;-.8047,4.292,0;1.7978,4.296,0;-.2944,-.4041,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;1.789,1.1056,0;

Duplicates ChEBI192663_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192663_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192663_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192663_t1.sdf

Formula	C₁₀H₉N₂O₄S
MW	253.25
InChIKey	VFMNIJOKAXPZLE-SLQNLBBENA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	27
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.74
logP	1.8015
PSA	100.54
MR	61.2145
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.07942
PM7_Total_Energy_ev	-3080.70234
PM7_Electronic_Energy_ev	-17690.45823
PM7_Dipole_Debye	18.32835
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.871
PM7_LUMO_Energy_ev	2.05
PM7_COSMO_Area_square_ang	251.28
PM7_COSMO_Volue_cubic_ang	264.52
PM7_Electron_Affinity_ev	-2.05
PM7_Ionization_Energy_ev	5.871
PM7_Energy_Gap_ev	7.921
PM7_Global_Hardness_ev	3.9605
PM7_Global_Softness_ev	0.2524933720489837
PM7_Chemical_Potential_ev	-1.9105
PM7_Electronigativity_ev	1.9105
PM7_Back_Donation_Energy_ev	-0.990125
PM7_Electrophilicity_ev	0.46080169801792703
OPENEYE_Name	4-(5-methyl-3-oxo-1~{H}-pyrazol-2-yl)benzenesulfonate
SMILES	c1cc(ccc1n2c(=O)cc([nH]2)C)S(=O)(=O)[O-]
Canonical_SMILES	Cc1cc(=O)n([nH]1)c1ccc(cc1)S(=O)(=O)O
InChI	1/C10H10N2O4S/c1-7-6-10(13)12(11-7)8-2-4-9(5-3-8)17(14,15)16/h2-6,11H,1H3,(H,14,15,16)/p-1/fC10H9N2O4S/q-1
InChI_3D	1S/C10H10N2O4S/c1-7-6-10(13)12(11-7)8-2-4-9(5-3-8)17(14,15)16/h2-6,11H,1H3,(H,14,15,16)
AuxInfo	1/1/N:10,1,2,3,4,9,7,5,6,8,11,12,13,14,15,16,17/E:(2,3)(4,5)(14,15,16)/F:m/E:m/CRV:17.6/rA:26nCCCCCCCCCCNNOOOO-SHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;d7s8;s7;s7;s5s8s11;d8;;;;s6d14d15s16;s1;s2;s3;s4;s9;s10;s10;s10;s11;/rC:-.369,3.0388,0;1.366,3.0414,0;-.3705,4.044,0;1.3645,4.0466,0;.4993,2.5426,0;.4962,4.553,0;1.0015,0,0;-.3065,.9518,0;;1.5883,-.8097,0;1.3133,.9518,0;.5008,1.5426,0;-1.2577,1.2604,0;-.5053,5.5515,0;1.4947,5.5545,0;.4931,6.553,0;.4947,5.553,0;-.8013,2.7875,0;1.799,2.7915,0;-.8047,4.292,0;1.7978,4.296,0;-.2944,-.4041,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;1.789,1.1056,0;
Duplicates	ChEBI192663_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192663_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192663_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192663_t1.sdf