CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38650_s0 (12430)

Formula C₆H₁₂O₂

MW 116.16

InChIKey XFOASZQZPWEJAA-QDQILVOLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.93

logP 1.3631

PSA 37.3

MR 32.7278

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.10347

PM7_Total_Energy_ev -1490.62722

PM7_Electronic_Energy_ev -7044.84555

PM7_Dipole_Debye 1.91619

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.826

PM7_LUMO_Energy_ev 0.91

PM7_COSMO_Area_square_ang 158.15

PM7_COSMO_Volue_cubic_ang 160.3

PM7_Electron_Affinity_ev -0.91

PM7_Ionization_Energy_ev 10.826

PM7_Energy_Gap_ev 11.736

PM7_Global_Hardness_ev 5.868

PM7_Global_Softness_ev 0.17041581458759372

PM7_Chemical_Potential_ev -4.958

PM7_Electronigativity_ev 4.958

PM7_Back_Donation_Energy_ev -1.467

PM7_Electrophilicity_ev 2.094560668029993

OPENEYE_Name (2~{R})-2,3-dimethylbutanoic acid

SMILES C(=O)(C(C)C(C)C)O

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

InChI 1/C6H12O2/c1-4(2)5(3)6(7)8/h4-5H,1-3H3,(H,7,8)/f/h7H

InChI_3D 1S/C6H12O2/c1-4(2)5(3)6(7)8/h4-5H,1-3H3,(H,7,8)/t5-/m1/s1

AuxInfo 1/1/N:3,4,2,6,5,1,7,8/E:(1,2)(7,8)/F:3,4,2,6,5,1,8,7/E:(1,2)/rA:20cCCCCCCOOHHHHHHHHHHHH/rB:;;;s1s2;s3s4s5;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s6;s8;/rC:;.366,-1.366,0;-1.866,-1.2321,0;-2.2321,.134,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-1.433,-1.4821,0;-2.299,-.9821,0;-2.116,-1.6651,0;-2.4821,-.299,0;-1.9821,.567,0;-2.6651,.384,0;-.75,-1.299,0;-1.116,.067,0;-.25,1.299,0;

Duplicates ChEBI38650_s0;ChEBI38651;ChEBI38652

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38650_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38650_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38650_s0.sdf

Formula	C₆H₁₂O₂
MW	116.16
InChIKey	XFOASZQZPWEJAA-QDQILVOLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.93
logP	1.3631
PSA	37.3
MR	32.7278
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.10347
PM7_Total_Energy_ev	-1490.62722
PM7_Electronic_Energy_ev	-7044.84555
PM7_Dipole_Debye	1.91619
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.826
PM7_LUMO_Energy_ev	0.91
PM7_COSMO_Area_square_ang	158.15
PM7_COSMO_Volue_cubic_ang	160.3
PM7_Electron_Affinity_ev	-0.91
PM7_Ionization_Energy_ev	10.826
PM7_Energy_Gap_ev	11.736
PM7_Global_Hardness_ev	5.868
PM7_Global_Softness_ev	0.17041581458759372
PM7_Chemical_Potential_ev	-4.958
PM7_Electronigativity_ev	4.958
PM7_Back_Donation_Energy_ev	-1.467
PM7_Electrophilicity_ev	2.094560668029993
OPENEYE_Name	(2~{R})-2,3-dimethylbutanoic acid
SMILES	C(=O)(C(C)C(C)C)O
Canonical_SMILES	C[C@@H](C(=O)O)C(C)C
InChI	1/C6H12O2/c1-4(2)5(3)6(7)8/h4-5H,1-3H3,(H,7,8)/f/h7H
InChI_3D	1S/C6H12O2/c1-4(2)5(3)6(7)8/h4-5H,1-3H3,(H,7,8)/t5-/m1/s1
AuxInfo	1/1/N:3,4,2,6,5,1,7,8/E:(1,2)(7,8)/F:3,4,2,6,5,1,8,7/E:(1,2)/rA:20cCCCCCCOOHHHHHHHHHHHH/rB:;;;s1s2;s3s4s5;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s6;s8;/rC:;.366,-1.366,0;-1.866,-1.2321,0;-2.2321,.134,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-1.433,-1.4821,0;-2.299,-.9821,0;-2.116,-1.6651,0;-2.4821,-.299,0;-1.9821,.567,0;-2.6651,.384,0;-.75,-1.299,0;-1.116,.067,0;-.25,1.299,0;
Duplicates	ChEBI38650_s0;ChEBI38651;ChEBI38652
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38650_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38650_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38650_s0.sdf