CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03309_p7 (3589)

Formula C₈H₁₇NO₃S

MW 207.29

InChIKey MKWKNSIESPFAQN-BGGKNDAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 31

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 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.45

logP 0.8511

PSA 79.36

MR 53.0512

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.69436

PM7_Total_Energy_ev -2460.0749

PM7_Electronic_Energy_ev -14261.19095

PM7_Dipole_Debye 20.39003

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.923

PM7_LUMO_Energy_ev -0.646

PM7_COSMO_Area_square_ang 232.23

PM7_COSMO_Volue_cubic_ang 245.02

PM7_Electron_Affinity_ev 0.646

PM7_Ionization_Energy_ev 8.923

PM7_Energy_Gap_ev 8.277

PM7_Global_Hardness_ev 4.1385

PM7_Global_Softness_ev 0.24163344206838228

PM7_Chemical_Potential_ev -4.7845

PM7_Electronigativity_ev 4.7845

PM7_Back_Donation_Energy_ev -1.034625

PM7_Electrophilicity_ev 2.7656687507551045

OPENEYE_Name 2-(cyclohexylammonio)ethanesulfonate

SMILES C1CCC(CC1)[NH2+]CCS(=O)(=O)[O-]

Canonical_SMILES OS(=O)(=O)CC[NH2+]C1CCCCC1

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/h9H

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)/p+1

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:30nCCCCCCCCN+OOO-SHHHHHHHHHHHHHHHHH/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;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.7718,4.1135,0;-2.4161,4.8783,0;-1.1275,3.3488,0;-3.8252,4.9988,0;-2.2956,6.2874,0;-3.7047,6.4079,0;-3.0604,5.6431,0;.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;-1.3894,4.4357,0;-2.1542,3.7914,0;-2.7985,4.5562,0;-2.0337,5.2005,0;-1.5099,3.0266,0;-.7451,3.6709,0;

Duplicates DB03309_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03309_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03309_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03309_p7.sdf

Formula	C₈H₁₇NO₃S
MW	207.29
InChIKey	MKWKNSIESPFAQN-BGGKNDAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	31
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	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.45
logP	0.8511
PSA	79.36
MR	53.0512
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.69436
PM7_Total_Energy_ev	-2460.0749
PM7_Electronic_Energy_ev	-14261.19095
PM7_Dipole_Debye	20.39003
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.923
PM7_LUMO_Energy_ev	-0.646
PM7_COSMO_Area_square_ang	232.23
PM7_COSMO_Volue_cubic_ang	245.02
PM7_Electron_Affinity_ev	0.646
PM7_Ionization_Energy_ev	8.923
PM7_Energy_Gap_ev	8.277
PM7_Global_Hardness_ev	4.1385
PM7_Global_Softness_ev	0.24163344206838228
PM7_Chemical_Potential_ev	-4.7845
PM7_Electronigativity_ev	4.7845
PM7_Back_Donation_Energy_ev	-1.034625
PM7_Electrophilicity_ev	2.7656687507551045
OPENEYE_Name	2-(cyclohexylammonio)ethanesulfonate
SMILES	C1CCC(CC1)[NH2+]CCS(=O)(=O)[O-]
Canonical_SMILES	OS(=O)(=O)CC[NH2+]C1CCCCC1
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/h9H
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)/p+1
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:30nCCCCCCCCN+OOO-SHHHHHHHHHHHHHHHHH/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;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.7718,4.1135,0;-2.4161,4.8783,0;-1.1275,3.3488,0;-3.8252,4.9988,0;-2.2956,6.2874,0;-3.7047,6.4079,0;-3.0604,5.6431,0;.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;-1.3894,4.4357,0;-2.1542,3.7914,0;-2.7985,4.5562,0;-2.0337,5.2005,0;-1.5099,3.0266,0;-.7451,3.6709,0;
Duplicates	DB03309_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03309_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03309_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03309_p7.sdf