CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03309_p0 (3588)

Formula C₈H₁₇NO₃S

MW 207.29

InChIKey MKWKNSIESPFAQN-KZFATGLANA-N

Entry_Date 2023-09-01

Net_Charge 0

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 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.56

logP 2.2682

PSA 74.78

MR 51.7935

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.09083

PM7_Total_Energy_ev -2461.6614

PM7_Electronic_Energy_ev -14084.76382

PM7_Dipole_Debye 3.59813

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.325

PM7_LUMO_Energy_ev 0.526

PM7_COSMO_Area_square_ang 235.73

PM7_COSMO_Volue_cubic_ang 246.9

PM7_Electron_Affinity_ev -0.526

PM7_Ionization_Energy_ev 9.325

PM7_Energy_Gap_ev 9.851

PM7_Global_Hardness_ev 4.9255

PM7_Global_Softness_ev 0.20302507359658917

PM7_Chemical_Potential_ev -4.3995

PM7_Electronigativity_ev 4.3995

PM7_Back_Donation_Energy_ev -1.231375

PM7_Electrophilicity_ev 1.964836082631205

OPENEYE_Name 2-(cyclohexylamino)ethanesulfonic acid

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)/f/h10H

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:1,2,3,4,5,7,8,6,9,12,10,11,13/E:(2,3)(4,5)(11,12)/CRV:13.6/rA:30nCCCCCCCCNOOOSHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;;s7;s6s7;;;;s8d10d11s12;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s12;/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;.8334,5.8297,0;-1.0474,6.51,0;.2332,7.1102,0;-.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;.7254,7.198,0;

Duplicates DB03309_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03309_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03309_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03309_p0.sdf

Formula	C₈H₁₇NO₃S
MW	207.29
InChIKey	MKWKNSIESPFAQN-KZFATGLANA-N
Entry_Date	2023-09-01
Net_Charge	0
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	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.56
logP	2.2682
PSA	74.78
MR	51.7935
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.09083
PM7_Total_Energy_ev	-2461.6614
PM7_Electronic_Energy_ev	-14084.76382
PM7_Dipole_Debye	3.59813
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.325
PM7_LUMO_Energy_ev	0.526
PM7_COSMO_Area_square_ang	235.73
PM7_COSMO_Volue_cubic_ang	246.9
PM7_Electron_Affinity_ev	-0.526
PM7_Ionization_Energy_ev	9.325
PM7_Energy_Gap_ev	9.851
PM7_Global_Hardness_ev	4.9255
PM7_Global_Softness_ev	0.20302507359658917
PM7_Chemical_Potential_ev	-4.3995
PM7_Electronigativity_ev	4.3995
PM7_Back_Donation_Energy_ev	-1.231375
PM7_Electrophilicity_ev	1.964836082631205
OPENEYE_Name	2-(cyclohexylamino)ethanesulfonic acid
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)/f/h10H
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:1,2,3,4,5,7,8,6,9,12,10,11,13/E:(2,3)(4,5)(11,12)/CRV:13.6/rA:30nCCCCCCCCNOOOSHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;;s7;s6s7;;;;s8d10d11s12;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s12;/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;.8334,5.8297,0;-1.0474,6.51,0;.2332,7.1102,0;-.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;.7254,7.198,0;
Duplicates	DB03309_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03309_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03309_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03309_p0.sdf