CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185808 (100396)

Formula C₁₀H₁₂N₂O₄S

MW 256.28

InChIKey YTJJPFRVBNFIBN-WYCIUFAENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.07

logP 2.0145

PSA 100.72

MR 61.6574

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.73743

PM7_Total_Energy_ev -3121.52226

PM7_Electronic_Energy_ev -18591.49408

PM7_Dipole_Debye 8.07783

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.442

PM7_LUMO_Energy_ev -0.554

PM7_COSMO_Area_square_ang 264.98

PM7_COSMO_Volue_cubic_ang 279.29

PM7_Electron_Affinity_ev 0.554

PM7_Ionization_Energy_ev 9.442

PM7_Energy_Gap_ev 8.888

PM7_Global_Hardness_ev 4.444

PM7_Global_Softness_ev 0.22502250225022502

PM7_Chemical_Potential_ev -4.998

PM7_Electronigativity_ev 4.998

PM7_Back_Donation_Energy_ev -1.111

PM7_Electrophilicity_ev 2.810531503150315

OPENEYE_Name ~{N}-[4-(acetylsulfamoyl)phenyl]acetamide

SMILES c1cc(ccc1NC(=O)C)S(=O)(=O)NC(=O)C

Canonical_SMILES CC(=O)Nc1ccc(cc1)S(=O)(=O)NC(=O)C

InChI 1/C10H12N2O4S/c1-7(13)11-9-3-5-10(6-4-9)17(15,16)12-8(2)14/h3-6H,1-2H3,(H,11,13)(H,12,14)/f/h11-12H

InChI_3D 1S/C10H12N2O4S/c1-7(13)11-9-3-5-10(6-4-9)17(15,16)12-8(2)14/h3-6H,1-2H3,(H,11,13)(H,12,14)

AuxInfo 1/1/N:9,10,1,2,3,4,7,8,5,6,11,12,13,14,15,16,17/E:(3,4)(5,6)(15,16)/F:m/E:m/CRV:17.6/rA:29nCCCCCCCCCCNNOOOOSHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;s8;s5s7;s8;d7;d8;;;s6s12d15d16;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,-2.25,0;.866,4.5104,0;-1.7321,-1.75,0;.866,5.5104,0;0,-1.75,0;0,4.0104,0;-.866,-3.25,0;1.7321,4.0104,0;1,3.0104,0;-1,3.0104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.9821,-2.183,0;-1.4821,-1.317,0;-2.1651,-1.5,0;.366,5.5104,0;1.366,5.5104,0;.866,6.0104,0;.433,-2,0;-.433,4.2604,0;

Duplicates ChEBI185808

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185808.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185808.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185808.sdf

Formula	C₁₀H₁₂N₂O₄S
MW	256.28
InChIKey	YTJJPFRVBNFIBN-WYCIUFAENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.07
logP	2.0145
PSA	100.72
MR	61.6574
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.73743
PM7_Total_Energy_ev	-3121.52226
PM7_Electronic_Energy_ev	-18591.49408
PM7_Dipole_Debye	8.07783
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.442
PM7_LUMO_Energy_ev	-0.554
PM7_COSMO_Area_square_ang	264.98
PM7_COSMO_Volue_cubic_ang	279.29
PM7_Electron_Affinity_ev	0.554
PM7_Ionization_Energy_ev	9.442
PM7_Energy_Gap_ev	8.888
PM7_Global_Hardness_ev	4.444
PM7_Global_Softness_ev	0.22502250225022502
PM7_Chemical_Potential_ev	-4.998
PM7_Electronigativity_ev	4.998
PM7_Back_Donation_Energy_ev	-1.111
PM7_Electrophilicity_ev	2.810531503150315
OPENEYE_Name	~{N}-[4-(acetylsulfamoyl)phenyl]acetamide
SMILES	c1cc(ccc1NC(=O)C)S(=O)(=O)NC(=O)C
Canonical_SMILES	CC(=O)Nc1ccc(cc1)S(=O)(=O)NC(=O)C
InChI	1/C10H12N2O4S/c1-7(13)11-9-3-5-10(6-4-9)17(15,16)12-8(2)14/h3-6H,1-2H3,(H,11,13)(H,12,14)/f/h11-12H
InChI_3D	1S/C10H12N2O4S/c1-7(13)11-9-3-5-10(6-4-9)17(15,16)12-8(2)14/h3-6H,1-2H3,(H,11,13)(H,12,14)
AuxInfo	1/1/N:9,10,1,2,3,4,7,8,5,6,11,12,13,14,15,16,17/E:(3,4)(5,6)(15,16)/F:m/E:m/CRV:17.6/rA:29nCCCCCCCCCCNNOOOOSHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;s8;s5s7;s8;d7;d8;;;s6s12d15d16;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,-2.25,0;.866,4.5104,0;-1.7321,-1.75,0;.866,5.5104,0;0,-1.75,0;0,4.0104,0;-.866,-3.25,0;1.7321,4.0104,0;1,3.0104,0;-1,3.0104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.9821,-2.183,0;-1.4821,-1.317,0;-2.1651,-1.5,0;.366,5.5104,0;1.366,5.5104,0;.866,6.0104,0;.433,-2,0;-.433,4.2604,0;
Duplicates	ChEBI185808
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185808.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185808.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185808.sdf