CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15964 (5306)

Formula C₆H₁₃NO₃S

MW 179.23

InChIKey HCAJEUSONLESMK-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.45

logP 2.1832

PSA 74.78

MR 42.1795

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.02736

PM7_Total_Energy_ev -2162.11748

PM7_Electronic_Energy_ev -11598.22163

PM7_Dipole_Debye 4.33892

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.167

PM7_LUMO_Energy_ev 0.483

PM7_COSMO_Area_square_ang 191.14

PM7_COSMO_Volue_cubic_ang 201.68

PM7_Electron_Affinity_ev -0.483

PM7_Ionization_Energy_ev 10.167

PM7_Energy_Gap_ev 10.65

PM7_Global_Hardness_ev 5.325

PM7_Global_Softness_ev 0.18779342723004694

PM7_Chemical_Potential_ev -4.842

PM7_Electronigativity_ev 4.842

PM7_Back_Donation_Energy_ev -1.33125

PM7_Electrophilicity_ev 2.201405070422535

OPENEYE_Name cyclohexylsulfamic acid

SMILES C1CCC(CC1)NS(=O)(=O)O

Canonical_SMILES OS(=O)(=O)NC1CCCCC1

InChI 1/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10)/f/h8H

InChI_3D 1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11/E:(2,3)(4,5)(8,9,10)/F:1,2,3,4,5,6,7,10,8,9,11/E:(2,3)(4,5)(9,10)/CRV:11.6/rA:24nCCCCCCNOOOSHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s6;;;;s7d8d9s10;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.1275,3.3488,0;.153,3.949,0;-1.7277,4.6293,0;-.4472,5.2295,0;-.7873,4.2891,0;.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;-1.6197,3.261,0;.0451,5.3173,0;

Duplicates ChEBI15964

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15964.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15964.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15964.sdf

Formula	C₆H₁₃NO₃S
MW	179.23
InChIKey	HCAJEUSONLESMK-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.45
logP	2.1832
PSA	74.78
MR	42.1795
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.02736
PM7_Total_Energy_ev	-2162.11748
PM7_Electronic_Energy_ev	-11598.22163
PM7_Dipole_Debye	4.33892
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.167
PM7_LUMO_Energy_ev	0.483
PM7_COSMO_Area_square_ang	191.14
PM7_COSMO_Volue_cubic_ang	201.68
PM7_Electron_Affinity_ev	-0.483
PM7_Ionization_Energy_ev	10.167
PM7_Energy_Gap_ev	10.65
PM7_Global_Hardness_ev	5.325
PM7_Global_Softness_ev	0.18779342723004694
PM7_Chemical_Potential_ev	-4.842
PM7_Electronigativity_ev	4.842
PM7_Back_Donation_Energy_ev	-1.33125
PM7_Electrophilicity_ev	2.201405070422535
OPENEYE_Name	cyclohexylsulfamic acid
SMILES	C1CCC(CC1)NS(=O)(=O)O
Canonical_SMILES	OS(=O)(=O)NC1CCCCC1
InChI	1/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10)/f/h8H
InChI_3D	1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11/E:(2,3)(4,5)(8,9,10)/F:1,2,3,4,5,6,7,10,8,9,11/E:(2,3)(4,5)(9,10)/CRV:11.6/rA:24nCCCCCCNOOOSHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s6;;;;s7d8d9s10;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.1275,3.3488,0;.153,3.949,0;-1.7277,4.6293,0;-.4472,5.2295,0;-.7873,4.2891,0;.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;-1.6197,3.261,0;.0451,5.3173,0;
Duplicates	ChEBI15964
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15964.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15964.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15964.sdf