CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192663_t0 (106229)

Formula C₁₀H₁₀N₂O₄S

MW 254.26

InChIKey CWJQQASJVVAXKL-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

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 1

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 0.9

logP 1.6273

PSA 95.42

MR 68.1538

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.4688

PM7_Total_Energy_ev -3092.87714

PM7_Electronic_Energy_ev -17952.31807

PM7_Dipole_Debye 7.79543

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.325

PM7_LUMO_Energy_ev -0.759

PM7_COSMO_Area_square_ang 254.65

PM7_COSMO_Volue_cubic_ang 268.33

PM7_Electron_Affinity_ev 0.759

PM7_Ionization_Energy_ev 9.325

PM7_Energy_Gap_ev 8.566

PM7_Global_Hardness_ev 4.283

PM7_Global_Softness_ev 0.23348120476301656

PM7_Chemical_Potential_ev -5.042

PM7_Electronigativity_ev 5.042

PM7_Back_Donation_Energy_ev -1.07075

PM7_Electrophilicity_ev 2.9677520429605417

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

SMILES c1cc(ccc1N2C(=O)CC(=N2)C)S(=O)(=O)O

Canonical_SMILES O=C1CC(=NN1c1ccc(cc1)S(=O)(=O)O)C

InChI 1/C10H10N2O4S/c1-7-6-10(13)12(11-7)8-2-4-9(5-3-8)17(14,15)16/h2-5H,6H2,1H3,(H,14,15,16)/f/h14H

InChI_3D 1S/C10H10N2O4S/c1-7-6-10(13)12(11-7)8-2-4-9(5-3-8)17(14,15)16/h2-5H,6H2,1H3,(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:10,1,2,3,4,9,7,5,6,8,11,12,13,16,14,15,17/E:(2,3)(4,5)(15,16)/CRV:17.6/rA:27nCCCCCCCCCCNNOOOOSHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7s8;s7;d7;s5s8s11;d8;;;;s6d14d15s16;s1;s2;s3;s4;s9;s9;s10;s10;s10;s16;/rC:2.4712,2.238,0;3.0051,.5871,0;3.4277,2.5473,0;3.9615,.8964,0;2.2648,1.2595,0;4.1777,1.8781,0;-.3065,.9518,0;1.0015,0,0;;-1.2577,1.2604,0;.5008,1.5426,0;1.3133,.9518,0;1.5883,-.8097,0;4.8215,3.1372,0;5.4368,1.2342,0;6.0806,2.4934,0;5.1292,2.1857,0;2.0997,2.5725,0;2.8997,.0984,0;3.5309,3.0365,0;4.3316,.5602,0;.0518,-.4973,0;-.4893,-.1031,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;6.1853,2.9823,0;

Duplicates ChEBI192663_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192663_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192663_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192663_t0.sdf

Formula	C₁₀H₁₀N₂O₄S
MW	254.26
InChIKey	CWJQQASJVVAXKL-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
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	1
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	0.9
logP	1.6273
PSA	95.42
MR	68.1538
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.4688
PM7_Total_Energy_ev	-3092.87714
PM7_Electronic_Energy_ev	-17952.31807
PM7_Dipole_Debye	7.79543
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.325
PM7_LUMO_Energy_ev	-0.759
PM7_COSMO_Area_square_ang	254.65
PM7_COSMO_Volue_cubic_ang	268.33
PM7_Electron_Affinity_ev	0.759
PM7_Ionization_Energy_ev	9.325
PM7_Energy_Gap_ev	8.566
PM7_Global_Hardness_ev	4.283
PM7_Global_Softness_ev	0.23348120476301656
PM7_Chemical_Potential_ev	-5.042
PM7_Electronigativity_ev	5.042
PM7_Back_Donation_Energy_ev	-1.07075
PM7_Electrophilicity_ev	2.9677520429605417
OPENEYE_Name	4-(3-methyl-5-oxo-4~{H}-pyrazol-1-yl)benzenesulfonic acid
SMILES	c1cc(ccc1N2C(=O)CC(=N2)C)S(=O)(=O)O
Canonical_SMILES	O=C1CC(=NN1c1ccc(cc1)S(=O)(=O)O)C
InChI	1/C10H10N2O4S/c1-7-6-10(13)12(11-7)8-2-4-9(5-3-8)17(14,15)16/h2-5H,6H2,1H3,(H,14,15,16)/f/h14H
InChI_3D	1S/C10H10N2O4S/c1-7-6-10(13)12(11-7)8-2-4-9(5-3-8)17(14,15)16/h2-5H,6H2,1H3,(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:10,1,2,3,4,9,7,5,6,8,11,12,13,16,14,15,17/E:(2,3)(4,5)(15,16)/CRV:17.6/rA:27nCCCCCCCCCCNNOOOOSHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7s8;s7;d7;s5s8s11;d8;;;;s6d14d15s16;s1;s2;s3;s4;s9;s9;s10;s10;s10;s16;/rC:2.4712,2.238,0;3.0051,.5871,0;3.4277,2.5473,0;3.9615,.8964,0;2.2648,1.2595,0;4.1777,1.8781,0;-.3065,.9518,0;1.0015,0,0;;-1.2577,1.2604,0;.5008,1.5426,0;1.3133,.9518,0;1.5883,-.8097,0;4.8215,3.1372,0;5.4368,1.2342,0;6.0806,2.4934,0;5.1292,2.1857,0;2.0997,2.5725,0;2.8997,.0984,0;3.5309,3.0365,0;4.3316,.5602,0;.0518,-.4973,0;-.4893,-.1031,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;6.1853,2.9823,0;
Duplicates	ChEBI192663_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192663_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192663_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192663_t0.sdf