CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38678 (12439)

Formula C₈H₁₁NO₃S

MW 201.24

InChIKey JYBMFOQKJJJCPY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.5

logP 1.7233

PSA 65.99

MR 49.262

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.86384

PM7_Total_Energy_ev -2379.6561

PM7_Electronic_Energy_ev -13094.17838

PM7_Dipole_Debye 6.37053

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.417

PM7_LUMO_Energy_ev -0.478

PM7_COSMO_Area_square_ang 209.52

PM7_COSMO_Volue_cubic_ang 226.1

PM7_Electron_Affinity_ev 0.478

PM7_Ionization_Energy_ev 9.417

PM7_Energy_Gap_ev 8.939

PM7_Global_Hardness_ev 4.4695

PM7_Global_Softness_ev 0.22373867322966776

PM7_Chemical_Potential_ev -4.9475

PM7_Electronigativity_ev 4.9475

PM7_Back_Donation_Energy_ev -1.117375

PM7_Electrophilicity_ev 2.738310353507104

OPENEYE_Name 4-hydroxy-~{N},~{N}-dimethyl-benzenesulfonamide

SMILES c1cc(ccc1O)S(=O)(=O)N(C)C

Canonical_SMILES CN(S(=O)(=O)c1ccc(cc1)O)C

InChI 1/C8H11NO3S/c1-9(2)13(11,12)8-5-3-7(10)4-6-8/h3-6,10H,1-2H3

InChI_3D 1S/C8H11NO3S/c1-9(2)13(11,12)8-5-3-7(10)4-6-8/h3-6,10H,1-2H3

AuxInfo 1/0/N:7,8,1,2,3,4,5,6,9,12,10,11,13/E:(1,2)(3,4)(5,6)(11,12)/CRV:13.6/rA:24nCCCCCCCCNOOOSHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7s8;;;s5;s6s9d10d11;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,4.5104,0;-.866,4.5104,0;0,4.0104,0;1,3.0104,0;-1,3.0104,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.616,4.9434,0;1.116,4.0774,0;1.299,4.7604,0;-.616,4.9434,0;-1.116,4.0774,0;-1.299,4.7604,0;.433,-1.25,0;

Duplicates ChEBI38678

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38678.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38678.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38678.sdf

Formula	C₈H₁₁NO₃S
MW	201.24
InChIKey	JYBMFOQKJJJCPY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.5
logP	1.7233
PSA	65.99
MR	49.262
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.86384
PM7_Total_Energy_ev	-2379.6561
PM7_Electronic_Energy_ev	-13094.17838
PM7_Dipole_Debye	6.37053
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.417
PM7_LUMO_Energy_ev	-0.478
PM7_COSMO_Area_square_ang	209.52
PM7_COSMO_Volue_cubic_ang	226.1
PM7_Electron_Affinity_ev	0.478
PM7_Ionization_Energy_ev	9.417
PM7_Energy_Gap_ev	8.939
PM7_Global_Hardness_ev	4.4695
PM7_Global_Softness_ev	0.22373867322966776
PM7_Chemical_Potential_ev	-4.9475
PM7_Electronigativity_ev	4.9475
PM7_Back_Donation_Energy_ev	-1.117375
PM7_Electrophilicity_ev	2.738310353507104
OPENEYE_Name	4-hydroxy-~{N},~{N}-dimethyl-benzenesulfonamide
SMILES	c1cc(ccc1O)S(=O)(=O)N(C)C
Canonical_SMILES	CN(S(=O)(=O)c1ccc(cc1)O)C
InChI	1/C8H11NO3S/c1-9(2)13(11,12)8-5-3-7(10)4-6-8/h3-6,10H,1-2H3
InChI_3D	1S/C8H11NO3S/c1-9(2)13(11,12)8-5-3-7(10)4-6-8/h3-6,10H,1-2H3
AuxInfo	1/0/N:7,8,1,2,3,4,5,6,9,12,10,11,13/E:(1,2)(3,4)(5,6)(11,12)/CRV:13.6/rA:24nCCCCCCCCNOOOSHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7s8;;;s5;s6s9d10d11;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,4.5104,0;-.866,4.5104,0;0,4.0104,0;1,3.0104,0;-1,3.0104,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.616,4.9434,0;1.116,4.0774,0;1.299,4.7604,0;-.616,4.9434,0;-1.116,4.0774,0;-1.299,4.7604,0;.433,-1.25,0;
Duplicates	ChEBI38678
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38678.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38678.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38678.sdf