CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180004_s0 (95920)

Formula C₇H₁₄O₂

MW 130.19

InChIKey GETAKGOKCSRVLZ-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 4

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 1.26

logP 1.7532

PSA 37.3

MR 37.5348

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.45478

PM7_Total_Energy_ev -1640.59577

PM7_Electronic_Energy_ev -8226.76094

PM7_Dipole_Debye 1.93022

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.003

PM7_LUMO_Energy_ev 0.888

PM7_COSMO_Area_square_ang 177.95

PM7_COSMO_Volue_cubic_ang 182.04

PM7_Electron_Affinity_ev -0.888

PM7_Ionization_Energy_ev 11.003

PM7_Energy_Gap_ev 11.891

PM7_Global_Hardness_ev 5.9455

PM7_Global_Softness_ev 0.1681944327642755

PM7_Chemical_Potential_ev -5.0575

PM7_Electronigativity_ev 5.0575

PM7_Back_Donation_Energy_ev -1.486375

PM7_Electrophilicity_ev 2.1510643553948365

OPENEYE_Name (3~{S})-3,4-dimethylpentanoic acid

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

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

InChI 1/C7H14O2/c1-5(2)6(3)4-7(8)9/h5-6H,4H2,1-3H3,(H,8,9)/f/h8H

InChI_3D 1S/C7H14O2/c1-5(2)6(3)4-7(8)9/h5-6H,4H2,1-3H3,(H,8,9)/t6-/m0/s1

AuxInfo 1/1/N:2,3,4,5,6,7,1,8,9/E:(1,2)(8,9)/F:2,3,4,5,6,7,1,9,8/E:(1,2)/rA:23cCCCCCCCOOHHHHHHHHHHHHHH/rB:;;;s1;s2s3;s4s5s6;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s7;s9;/rC:;-2.366,-2.0981,0;-2,-3.4641,0;-.134,-2.2321,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-2.116,-1.6651,0;-2.616,-2.5311,0;-2.799,-1.8481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.25,-3.8971,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;-.933,-.616,0;-.067,-1.116,0;-1.067,-2.8481,0;-1.433,-1.4821,0;-.25,1.299,0;

Duplicates ChEBI180004_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180004_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180004_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180004_s0.sdf

Formula	C₇H₁₄O₂
MW	130.19
InChIKey	GETAKGOKCSRVLZ-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	4
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	1.26
logP	1.7532
PSA	37.3
MR	37.5348
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.45478
PM7_Total_Energy_ev	-1640.59577
PM7_Electronic_Energy_ev	-8226.76094
PM7_Dipole_Debye	1.93022
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.003
PM7_LUMO_Energy_ev	0.888
PM7_COSMO_Area_square_ang	177.95
PM7_COSMO_Volue_cubic_ang	182.04
PM7_Electron_Affinity_ev	-0.888
PM7_Ionization_Energy_ev	11.003
PM7_Energy_Gap_ev	11.891
PM7_Global_Hardness_ev	5.9455
PM7_Global_Softness_ev	0.1681944327642755
PM7_Chemical_Potential_ev	-5.0575
PM7_Electronigativity_ev	5.0575
PM7_Back_Donation_Energy_ev	-1.486375
PM7_Electrophilicity_ev	2.1510643553948365
OPENEYE_Name	(3~{S})-3,4-dimethylpentanoic acid
SMILES	C(=O)(CC(C)C(C)C)O
Canonical_SMILES	C[C@H](C(C)C)CC(=O)O
InChI	1/C7H14O2/c1-5(2)6(3)4-7(8)9/h5-6H,4H2,1-3H3,(H,8,9)/f/h8H
InChI_3D	1S/C7H14O2/c1-5(2)6(3)4-7(8)9/h5-6H,4H2,1-3H3,(H,8,9)/t6-/m0/s1
AuxInfo	1/1/N:2,3,4,5,6,7,1,8,9/E:(1,2)(8,9)/F:2,3,4,5,6,7,1,9,8/E:(1,2)/rA:23cCCCCCCCOOHHHHHHHHHHHHHH/rB:;;;s1;s2s3;s4s5s6;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s7;s9;/rC:;-2.366,-2.0981,0;-2,-3.4641,0;-.134,-2.2321,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-2.116,-1.6651,0;-2.616,-2.5311,0;-2.799,-1.8481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.25,-3.8971,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;-.933,-.616,0;-.067,-1.116,0;-1.067,-2.8481,0;-1.433,-1.4821,0;-.25,1.299,0;
Duplicates	ChEBI180004_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180004_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180004_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180004_s0.sdf