CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179994 (95910)

Formula C₇H₁₄O₂

MW 130.19

InChIKey KBCOVKHULBZKNY-UHFFFAOYNA-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 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.75

logP 1.5956

PSA 26.3

MR 37.048

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.52611

PM7_Total_Energy_ev -1640.22866

PM7_Electronic_Energy_ev -7999.23672

PM7_Dipole_Debye 1.73222

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.724

PM7_LUMO_Energy_ev 1.043

PM7_COSMO_Area_square_ang 186.84

PM7_COSMO_Volue_cubic_ang 183.09

PM7_Electron_Affinity_ev -1.043

PM7_Ionization_Energy_ev 10.724

PM7_Energy_Gap_ev 11.767

PM7_Global_Hardness_ev 5.8835

PM7_Global_Softness_ev 0.16996685646298973

PM7_Chemical_Potential_ev -4.8405

PM7_Electronigativity_ev 4.8405

PM7_Back_Donation_Energy_ev -1.470875

PM7_Electrophilicity_ev 1.9911991374182034

OPENEYE_Name methyl 4-methylpentanoate

SMILES C(=O)(CCC(C)C)OC

Canonical_SMILES COC(=O)CCC(C)C

InChI 1/C7H14O2/c1-6(2)4-5-7(8)9-3/h6H,4-5H2,1-3H3

InChI_3D 1S/C7H14O2/c1-6(2)4-5-7(8)9-3/h6H,4-5H2,1-3H3

AuxInfo 1/0/N:2,3,4,6,5,7,1,8,9/E:(1,2)/rA:23nCCCCCCCOOHHHHHHHHHHHHHH/rB:;;;s1;s5;s2s3s6;d1;s1s4;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;/rC:;-2.366,-2.0981,0;-2,-3.4641,0;0,1.7321,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;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;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.067,-2.8481,0;

Duplicates ChEBI179994

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179994.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179994.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179994.sdf

Formula	C₇H₁₄O₂
MW	130.19
InChIKey	KBCOVKHULBZKNY-UHFFFAOYNA-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	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.75
logP	1.5956
PSA	26.3
MR	37.048
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.52611
PM7_Total_Energy_ev	-1640.22866
PM7_Electronic_Energy_ev	-7999.23672
PM7_Dipole_Debye	1.73222
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.724
PM7_LUMO_Energy_ev	1.043
PM7_COSMO_Area_square_ang	186.84
PM7_COSMO_Volue_cubic_ang	183.09
PM7_Electron_Affinity_ev	-1.043
PM7_Ionization_Energy_ev	10.724
PM7_Energy_Gap_ev	11.767
PM7_Global_Hardness_ev	5.8835
PM7_Global_Softness_ev	0.16996685646298973
PM7_Chemical_Potential_ev	-4.8405
PM7_Electronigativity_ev	4.8405
PM7_Back_Donation_Energy_ev	-1.470875
PM7_Electrophilicity_ev	1.9911991374182034
OPENEYE_Name	methyl 4-methylpentanoate
SMILES	C(=O)(CCC(C)C)OC
Canonical_SMILES	COC(=O)CCC(C)C
InChI	1/C7H14O2/c1-6(2)4-5-7(8)9-3/h6H,4-5H2,1-3H3
InChI_3D	1S/C7H14O2/c1-6(2)4-5-7(8)9-3/h6H,4-5H2,1-3H3
AuxInfo	1/0/N:2,3,4,6,5,7,1,8,9/E:(1,2)/rA:23nCCCCCCCOOHHHHHHHHHHHHHH/rB:;;;s1;s5;s2s3s6;d1;s1s4;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;/rC:;-2.366,-2.0981,0;-2,-3.4641,0;0,1.7321,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;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;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.067,-2.8481,0;
Duplicates	ChEBI179994
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179994.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179994.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179994.sdf