CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181433_m1_p0 (96981)

Formula C₈H₁₆NO₃S

MW 206.28

InChIKey MKWKNSIESPFAQN-WJKAUYSTNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 30

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.11

logP 2.2682

PSA 74.78

MR 51.7935

ABS 0.85

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -181.04679

PM7_Total_Energy_ev -2449.93813

PM7_Electronic_Energy_ev -13868.81193

PM7_Dipole_Debye 16.89955

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.671

PM7_LUMO_Energy_ev 5.734

PM7_COSMO_Area_square_ang 231.56

PM7_COSMO_Volue_cubic_ang 242.92

PM7_Electron_Affinity_ev -5.734

PM7_Ionization_Energy_ev 5.671

PM7_Energy_Gap_ev 11.405

PM7_Global_Hardness_ev 5.7025

PM7_Global_Softness_ev 0.17536168347216133

PM7_Chemical_Potential_ev 0.0315

PM7_Electronigativity_ev -0.0315

PM7_Back_Donation_Energy_ev -1.425625

PM7_Electrophilicity_ev 0.00008700131521262604

OPENEYE_Name 2-(cyclohexylamino)ethanesulfonate

SMILES C1CCC(CC1)NCCS(=O)(=O)[O-]

Canonical_SMILES OS(=O)(=O)CCNC1CCCCC1

InChI 1/C8H17NO3S/c10-13(11,12)7-6-9-8-4-2-1-3-5-8/h8-9H,1-7H2,(H,10,11,12)/p-1/fC8H16NO3S/q-1

InChI_3D 1S/C8H17NO3S/c10-13(11,12)7-6-9-8-4-2-1-3-5-8/h8-9H,1-7H2,(H,10,11,12)

AuxInfo 1/1/N:1,2,3,4,5,7,8,6,9,10,11,12,13/E:(2,3)(4,5)(10,11,12)/F:m/E:m/CRV:13.6/rA:29nCCCCCCCCNO-OOSHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;;s7;s6s7;;;;s8s10d11d12;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.7873,4.2891,0;-.4472,5.2295,0;-1.1275,3.3488,0;.2332,7.1102,0;.8334,5.8297,0;-1.0474,6.51,0;-.107,6.1699,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-1.2575,4.4592,0;-.3172,4.119,0;.023,5.0594,0;-.9174,5.3996,0;-1.6197,3.261,0;

Duplicates ChEBI181433_m1_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181433_m1_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181433_m1_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181433_m1_p0.sdf

Formula	C₈H₁₆NO₃S
MW	206.28
InChIKey	MKWKNSIESPFAQN-WJKAUYSTNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	30
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.11
logP	2.2682
PSA	74.78
MR	51.7935
ABS	0.85
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-181.04679
PM7_Total_Energy_ev	-2449.93813
PM7_Electronic_Energy_ev	-13868.81193
PM7_Dipole_Debye	16.89955
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.671
PM7_LUMO_Energy_ev	5.734
PM7_COSMO_Area_square_ang	231.56
PM7_COSMO_Volue_cubic_ang	242.92
PM7_Electron_Affinity_ev	-5.734
PM7_Ionization_Energy_ev	5.671
PM7_Energy_Gap_ev	11.405
PM7_Global_Hardness_ev	5.7025
PM7_Global_Softness_ev	0.17536168347216133
PM7_Chemical_Potential_ev	0.0315
PM7_Electronigativity_ev	-0.0315
PM7_Back_Donation_Energy_ev	-1.425625
PM7_Electrophilicity_ev	0.00008700131521262604
OPENEYE_Name	2-(cyclohexylamino)ethanesulfonate
SMILES	C1CCC(CC1)NCCS(=O)(=O)[O-]
Canonical_SMILES	OS(=O)(=O)CCNC1CCCCC1
InChI	1/C8H17NO3S/c10-13(11,12)7-6-9-8-4-2-1-3-5-8/h8-9H,1-7H2,(H,10,11,12)/p-1/fC8H16NO3S/q-1
InChI_3D	1S/C8H17NO3S/c10-13(11,12)7-6-9-8-4-2-1-3-5-8/h8-9H,1-7H2,(H,10,11,12)
AuxInfo	1/1/N:1,2,3,4,5,7,8,6,9,10,11,12,13/E:(2,3)(4,5)(10,11,12)/F:m/E:m/CRV:13.6/rA:29nCCCCCCCCNO-OOSHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;;s7;s6s7;;;;s8s10d11d12;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.7873,4.2891,0;-.4472,5.2295,0;-1.1275,3.3488,0;.2332,7.1102,0;.8334,5.8297,0;-1.0474,6.51,0;-.107,6.1699,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-1.2575,4.4592,0;-.3172,4.119,0;.023,5.0594,0;-.9174,5.3996,0;-1.6197,3.261,0;
Duplicates	ChEBI181433_m1_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181433_m1_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181433_m1_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181433_m1_p0.sdf