CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111814 (12903)

Formula C₈H₁₇NO₃S

MW 207.29

InChIKey VHKXCAPBZWUUHO-JSGPKCTENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 7

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.73

logP 2.2479

PSA 85.61

MR 52.4414

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.10314

PM7_Total_Energy_ev -2462.11831

PM7_Electronic_Energy_ev -13686.89388

PM7_Dipole_Debye 5.37916

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.445

PM7_LUMO_Energy_ev 0.438

PM7_COSMO_Area_square_ang 248.01

PM7_COSMO_Volue_cubic_ang 255.75

PM7_Electron_Affinity_ev -0.438

PM7_Ionization_Energy_ev 10.445

PM7_Energy_Gap_ev 10.883

PM7_Global_Hardness_ev 5.4415

PM7_Global_Softness_ev 0.18377285674905816

PM7_Chemical_Potential_ev -5.0035

PM7_Electronigativity_ev 5.0035

PM7_Back_Donation_Energy_ev -1.360375

PM7_Electrophilicity_ev 2.3003778599650833

OPENEYE_Name 2-hexylsulfonylacetamide

SMILES C(=O)(CS(=O)(=O)CCCCCC)N

Canonical_SMILES CCCCCCS(=O)(=O)CC(=O)N

InChI 1/C8H17NO3S/c1-2-3-4-5-6-13(11,12)7-8(9)10/h2-7H2,1H3,(H2,9,10)/f/h9H2

InChI_3D 1S/C8H17NO3S/c1-2-3-4-5-6-13(11,12)7-8(9)10/h2-7H2,1H3,(H2,9,10)

AuxInfo 1/1/N:2,4,5,6,7,8,3,1,9,10,11,12,13/E:(11,12)/F:m/E:m/CRV:13.6/rA:30nCCCCCCCCNOOOSHHHHHHHHHHHHHHHHH/rB:;s1;s2;s4;s5;s6;s7;s1;d1;;;s3s8d11d12;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;-4,-6.9282,0;-.5,-.866,0;-3.5,-6.0622,0;-3,-5.1962,0;-2.5,-4.3301,0;-2,-3.4641,0;-1.5,-2.5981,0;-.5,.866,0;1,0,0;-.134,-2.2321,0;-1.866,-1.2321,0;-1,-1.7321,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-4.25,-7.3612,0;-.067,-1.116,0;-.933,-.616,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.25,1.299,0;-1,.866,0;

Duplicates CHEMBL111814

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111814.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111814.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111814.sdf

Formula	C₈H₁₇NO₃S
MW	207.29
InChIKey	VHKXCAPBZWUUHO-JSGPKCTENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	7
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.73
logP	2.2479
PSA	85.61
MR	52.4414
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.10314
PM7_Total_Energy_ev	-2462.11831
PM7_Electronic_Energy_ev	-13686.89388
PM7_Dipole_Debye	5.37916
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.445
PM7_LUMO_Energy_ev	0.438
PM7_COSMO_Area_square_ang	248.01
PM7_COSMO_Volue_cubic_ang	255.75
PM7_Electron_Affinity_ev	-0.438
PM7_Ionization_Energy_ev	10.445
PM7_Energy_Gap_ev	10.883
PM7_Global_Hardness_ev	5.4415
PM7_Global_Softness_ev	0.18377285674905816
PM7_Chemical_Potential_ev	-5.0035
PM7_Electronigativity_ev	5.0035
PM7_Back_Donation_Energy_ev	-1.360375
PM7_Electrophilicity_ev	2.3003778599650833
OPENEYE_Name	2-hexylsulfonylacetamide
SMILES	C(=O)(CS(=O)(=O)CCCCCC)N
Canonical_SMILES	CCCCCCS(=O)(=O)CC(=O)N
InChI	1/C8H17NO3S/c1-2-3-4-5-6-13(11,12)7-8(9)10/h2-7H2,1H3,(H2,9,10)/f/h9H2
InChI_3D	1S/C8H17NO3S/c1-2-3-4-5-6-13(11,12)7-8(9)10/h2-7H2,1H3,(H2,9,10)
AuxInfo	1/1/N:2,4,5,6,7,8,3,1,9,10,11,12,13/E:(11,12)/F:m/E:m/CRV:13.6/rA:30nCCCCCCCCNOOOSHHHHHHHHHHHHHHHHH/rB:;s1;s2;s4;s5;s6;s7;s1;d1;;;s3s8d11d12;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;-4,-6.9282,0;-.5,-.866,0;-3.5,-6.0622,0;-3,-5.1962,0;-2.5,-4.3301,0;-2,-3.4641,0;-1.5,-2.5981,0;-.5,.866,0;1,0,0;-.134,-2.2321,0;-1.866,-1.2321,0;-1,-1.7321,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-4.25,-7.3612,0;-.067,-1.116,0;-.933,-.616,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.25,1.299,0;-1,.866,0;
Duplicates	CHEMBL111814
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111814.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111814.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111814.sdf