CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02996 (3282)

Formula C₇H₁₄O₂S

MW 162.25

InChIKey GCTDRFXPPSVRRP-FZOZFQFYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.55

logP 1.6631

PSA 76.1

MR 45.4638

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.61897

PM7_Total_Energy_ev -1817.18193

PM7_Electronic_Energy_ev -9555.91591

PM7_Dipole_Debye 3.33112

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.997

PM7_LUMO_Energy_ev -0.425

PM7_COSMO_Area_square_ang 199.55

PM7_COSMO_Volue_cubic_ang 212.18

PM7_Electron_Affinity_ev 0.425

PM7_Ionization_Energy_ev 8.997

PM7_Energy_Gap_ev 8.572

PM7_Global_Hardness_ev 4.286

PM7_Global_Softness_ev 0.2333177788147457

PM7_Chemical_Potential_ev -4.711

PM7_Electronigativity_ev 4.711

PM7_Back_Donation_Energy_ev -1.0715

PM7_Electrophilicity_ev 2.5890715118992067

OPENEYE_Name (2~{S})-4-methyl-2-(sulfanylmethyl)pentanoic acid

SMILES C(=O)(C(CC(C)C)CS)O

Canonical_SMILES SC[C@H](C(=O)O)CC(C)C

InChI 1/C7H14O2S/c1-5(2)3-6(4-10)7(8)9/h5-6,10H,3-4H2,1-2H3,(H,8,9)/f/h8H

InChI_3D 1S/C7H14O2S/c1-5(2)3-6(4-10)7(8)9/h5-6,10H,3-4H2,1-2H3,(H,8,9)/t6-/m1/s1

AuxInfo 1/1/N:2,3,4,5,7,6,1,8,9,10/E:(1,2)(8,9)/F:2,3,4,5,7,6,1,9,8,10/E:(1,2)/rA:24cCCCCCCCOOSHHHHHHHHHHHHHH/rB:;;;;s1s4s5;s2s3s4;d1;s1;s5;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s7;s9;s10;/rC:;-2.366,-2.0981,0;-2,-3.4641,0;-1,-1.7321,0;.366,-1.366,0;-.5,-.866,0;-1.5,-2.5981,0;1,0,0;-.5,.866,0;1.2321,-1.866,0;-2.116,-1.6651,0;-2.616,-2.5311,0;-2.799,-1.8481,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.25,-3.8971,0;-1.433,-1.4821,0;-.567,-1.9821,0;.116,-1.799,0;.616,-.933,0;-.933,-.616,0;-1.067,-2.8481,0;-.25,1.299,0;1.2321,-2.366,0;

Duplicates DB02996

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02996.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02996.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02996.sdf

Formula	C₇H₁₄O₂S
MW	162.25
InChIKey	GCTDRFXPPSVRRP-FZOZFQFYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.55
logP	1.6631
PSA	76.1
MR	45.4638
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.61897
PM7_Total_Energy_ev	-1817.18193
PM7_Electronic_Energy_ev	-9555.91591
PM7_Dipole_Debye	3.33112
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.997
PM7_LUMO_Energy_ev	-0.425
PM7_COSMO_Area_square_ang	199.55
PM7_COSMO_Volue_cubic_ang	212.18
PM7_Electron_Affinity_ev	0.425
PM7_Ionization_Energy_ev	8.997
PM7_Energy_Gap_ev	8.572
PM7_Global_Hardness_ev	4.286
PM7_Global_Softness_ev	0.2333177788147457
PM7_Chemical_Potential_ev	-4.711
PM7_Electronigativity_ev	4.711
PM7_Back_Donation_Energy_ev	-1.0715
PM7_Electrophilicity_ev	2.5890715118992067
OPENEYE_Name	(2~{S})-4-methyl-2-(sulfanylmethyl)pentanoic acid
SMILES	C(=O)(C(CC(C)C)CS)O
Canonical_SMILES	SC[C@H](C(=O)O)CC(C)C
InChI	1/C7H14O2S/c1-5(2)3-6(4-10)7(8)9/h5-6,10H,3-4H2,1-2H3,(H,8,9)/f/h8H
InChI_3D	1S/C7H14O2S/c1-5(2)3-6(4-10)7(8)9/h5-6,10H,3-4H2,1-2H3,(H,8,9)/t6-/m1/s1
AuxInfo	1/1/N:2,3,4,5,7,6,1,8,9,10/E:(1,2)(8,9)/F:2,3,4,5,7,6,1,9,8,10/E:(1,2)/rA:24cCCCCCCCOOSHHHHHHHHHHHHHH/rB:;;;;s1s4s5;s2s3s4;d1;s1;s5;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s7;s9;s10;/rC:;-2.366,-2.0981,0;-2,-3.4641,0;-1,-1.7321,0;.366,-1.366,0;-.5,-.866,0;-1.5,-2.5981,0;1,0,0;-.5,.866,0;1.2321,-1.866,0;-2.116,-1.6651,0;-2.616,-2.5311,0;-2.799,-1.8481,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.25,-3.8971,0;-1.433,-1.4821,0;-.567,-1.9821,0;.116,-1.799,0;.616,-.933,0;-.933,-.616,0;-1.067,-2.8481,0;-.25,1.299,0;1.2321,-2.366,0;
Duplicates	DB02996
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02996.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02996.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02996.sdf