CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07387 (6826)

Formula C₇H₁₄O₄S

MW 194.25

InChIKey GSHVAQAKBLEIEY-FZOZFQFYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.26

logP 1.7568

PSA 79.82

MR 46.4988

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -193.08853

PM7_Total_Energy_ev -2407.66862

PM7_Electronic_Energy_ev -12363.21658

PM7_Dipole_Debye 3.36377

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.82

PM7_LUMO_Energy_ev 0.505

PM7_COSMO_Area_square_ang 225.95

PM7_COSMO_Volue_cubic_ang 229.92

PM7_Electron_Affinity_ev -0.505

PM7_Ionization_Energy_ev 10.82

PM7_Energy_Gap_ev 11.325

PM7_Global_Hardness_ev 5.6625

PM7_Global_Softness_ev 0.17660044150110377

PM7_Chemical_Potential_ev -5.1575

PM7_Electronigativity_ev 5.1575

PM7_Back_Donation_Energy_ev -1.415625

PM7_Electrophilicity_ev 2.3487687637969095

OPENEYE_Name 3-butylsulfonylpropanoic acid

SMILES C(=O)(CCS(=O)(=O)CCCC)O

Canonical_SMILES CCCCS(=O)(=O)CCC(=O)O

InChI 1/C7H14O4S/c1-2-3-5-12(10,11)6-4-7(8)9/h2-6H2,1H3,(H,8,9)/f/h8H

InChI_3D 1S/C7H14O4S/c1-2-3-5-12(10,11)6-4-7(8)9/h2-6H2,1H3,(H,8,9)

AuxInfo 1/1/N:2,4,5,3,7,6,1,8,11,9,10,12/E:(8,9)(10,11)/F:2,4,5,3,7,6,1,11,8,9,10,12/E:(10,11)/CRV:12.6/rA:26nCCCCCCCOOOOSHHHHHHHHHHHHHH/rB:;s1;s2;s4;s3;s5;d1;;;s1;s6s7d9d10;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s11;/rC:;-5.6962,2.134,0;-.5,-.866,0;-4.8301,1.634,0;-3.9641,1.134,0;-1.366,-.366,0;-3.0981,.634,0;1,0,0;-2.7321,-.7321,0;-1.7321,1,0;-.5,.866,0;-2.2321,.134,0;-5.9462,1.701,0;-5.4462,2.567,0;-6.1292,2.384,0;-.75,-1.299,0;-.067,-1.116,0;-4.5801,2.067,0;-5.0801,1.201,0;-3.7141,1.567,0;-4.2141,.701,0;-1.616,-.799,0;-1.116,.067,0;-2.8481,1.067,0;-3.3481,.201,0;-.25,1.299,0;

Duplicates DB07387

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07387.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07387.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07387.sdf

Formula	C₇H₁₄O₄S
MW	194.25
InChIKey	GSHVAQAKBLEIEY-FZOZFQFYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.26
logP	1.7568
PSA	79.82
MR	46.4988
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-193.08853
PM7_Total_Energy_ev	-2407.66862
PM7_Electronic_Energy_ev	-12363.21658
PM7_Dipole_Debye	3.36377
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.82
PM7_LUMO_Energy_ev	0.505
PM7_COSMO_Area_square_ang	225.95
PM7_COSMO_Volue_cubic_ang	229.92
PM7_Electron_Affinity_ev	-0.505
PM7_Ionization_Energy_ev	10.82
PM7_Energy_Gap_ev	11.325
PM7_Global_Hardness_ev	5.6625
PM7_Global_Softness_ev	0.17660044150110377
PM7_Chemical_Potential_ev	-5.1575
PM7_Electronigativity_ev	5.1575
PM7_Back_Donation_Energy_ev	-1.415625
PM7_Electrophilicity_ev	2.3487687637969095
OPENEYE_Name	3-butylsulfonylpropanoic acid
SMILES	C(=O)(CCS(=O)(=O)CCCC)O
Canonical_SMILES	CCCCS(=O)(=O)CCC(=O)O
InChI	1/C7H14O4S/c1-2-3-5-12(10,11)6-4-7(8)9/h2-6H2,1H3,(H,8,9)/f/h8H
InChI_3D	1S/C7H14O4S/c1-2-3-5-12(10,11)6-4-7(8)9/h2-6H2,1H3,(H,8,9)
AuxInfo	1/1/N:2,4,5,3,7,6,1,8,11,9,10,12/E:(8,9)(10,11)/F:2,4,5,3,7,6,1,11,8,9,10,12/E:(10,11)/CRV:12.6/rA:26nCCCCCCCOOOOSHHHHHHHHHHHHHH/rB:;s1;s2;s4;s3;s5;d1;;;s1;s6s7d9d10;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s11;/rC:;-5.6962,2.134,0;-.5,-.866,0;-4.8301,1.634,0;-3.9641,1.134,0;-1.366,-.366,0;-3.0981,.634,0;1,0,0;-2.7321,-.7321,0;-1.7321,1,0;-.5,.866,0;-2.2321,.134,0;-5.9462,1.701,0;-5.4462,2.567,0;-6.1292,2.384,0;-.75,-1.299,0;-.067,-1.116,0;-4.5801,2.067,0;-5.0801,1.201,0;-3.7141,1.567,0;-4.2141,.701,0;-1.616,-.799,0;-1.116,.067,0;-2.8481,1.067,0;-3.3481,.201,0;-.25,1.299,0;
Duplicates	DB07387
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07387.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07387.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07387.sdf