CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179957_s0 (95876)

Formula C₈H₁₆O₂

MW 144.21

InChIKey WUWPVNVBYOKSSZ-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 5

Unbranched_Chain 3

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 2.16

logP 2.2874

PSA 37.3

MR 42.0818

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.60348

PM7_Total_Energy_ev -1790.49969

PM7_Electronic_Energy_ev -9840.33778

PM7_Dipole_Debye 2.11331

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.756

PM7_LUMO_Energy_ev 0.928

PM7_COSMO_Area_square_ang 190.99

PM7_COSMO_Volue_cubic_ang 203.93

PM7_Electron_Affinity_ev -0.928

PM7_Ionization_Energy_ev 10.756

PM7_Energy_Gap_ev 11.684

PM7_Global_Hardness_ev 5.842

PM7_Global_Softness_ev 0.17117425539198905

PM7_Chemical_Potential_ev -4.914

PM7_Electronigativity_ev 4.914

PM7_Back_Donation_Energy_ev -1.4605

PM7_Electrophilicity_ev 2.0667062649777472

OPENEYE_Name (2~{R})-2-ethyl-2-methyl-pentanoic acid

SMILES C(=O)(C(C)(CC)CCC)O

Canonical_SMILES CCC[C@](C(=O)O)(CC)C

InChI 1/C8H16O2/c1-4-6-8(3,5-2)7(9)10/h4-6H2,1-3H3,(H,9,10)/f/h9H

InChI_3D 1S/C8H16O2/c1-4-6-8(3,5-2)7(9)10/h4-6H2,1-3H3,(H,9,10)/t8-/m1/s1

AuxInfo 1/1/N:2,3,4,5,6,7,1,8,9,10/E:(9,10)/F:2,3,4,5,6,7,1,8,10,9/rA:26cCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:;;;s2;s3;s5;s1s4s6s7;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s10;/rC:;-2,-3.4641,0;-2.2321,.134,0;.366,-1.366,0;-1.5,-2.5981,0;-1.366,-.366,0;-1,-1.7321,0;-.5,-.866,0;1,0,0;-.5,.866,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.25,-3.8971,0;-2.4821,-.299,0;-1.9821,.567,0;-2.6651,.384,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.116,.067,0;-1.616,-.799,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.25,1.299,0;

Duplicates ChEBI179957_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179957_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179957_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179957_s0.sdf

Formula	C₈H₁₆O₂
MW	144.21
InChIKey	WUWPVNVBYOKSSZ-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	5
Unbranched_Chain	3
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	2.16
logP	2.2874
PSA	37.3
MR	42.0818
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.60348
PM7_Total_Energy_ev	-1790.49969
PM7_Electronic_Energy_ev	-9840.33778
PM7_Dipole_Debye	2.11331
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.756
PM7_LUMO_Energy_ev	0.928
PM7_COSMO_Area_square_ang	190.99
PM7_COSMO_Volue_cubic_ang	203.93
PM7_Electron_Affinity_ev	-0.928
PM7_Ionization_Energy_ev	10.756
PM7_Energy_Gap_ev	11.684
PM7_Global_Hardness_ev	5.842
PM7_Global_Softness_ev	0.17117425539198905
PM7_Chemical_Potential_ev	-4.914
PM7_Electronigativity_ev	4.914
PM7_Back_Donation_Energy_ev	-1.4605
PM7_Electrophilicity_ev	2.0667062649777472
OPENEYE_Name	(2~{R})-2-ethyl-2-methyl-pentanoic acid
SMILES	C(=O)(C(C)(CC)CCC)O
Canonical_SMILES	CCC[C@](C(=O)O)(CC)C
InChI	1/C8H16O2/c1-4-6-8(3,5-2)7(9)10/h4-6H2,1-3H3,(H,9,10)/f/h9H
InChI_3D	1S/C8H16O2/c1-4-6-8(3,5-2)7(9)10/h4-6H2,1-3H3,(H,9,10)/t8-/m1/s1
AuxInfo	1/1/N:2,3,4,5,6,7,1,8,9,10/E:(9,10)/F:2,3,4,5,6,7,1,8,10,9/rA:26cCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:;;;s2;s3;s5;s1s4s6s7;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s10;/rC:;-2,-3.4641,0;-2.2321,.134,0;.366,-1.366,0;-1.5,-2.5981,0;-1.366,-.366,0;-1,-1.7321,0;-.5,-.866,0;1,0,0;-.5,.866,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.25,-3.8971,0;-2.4821,-.299,0;-1.9821,.567,0;-2.6651,.384,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.116,.067,0;-1.616,-.799,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.25,1.299,0;
Duplicates	ChEBI179957_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179957_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179957_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179957_s0.sdf