CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50585_s0 (14441)

Formula C₇H₁₄O₂

MW 130.19

InChIKey XHIUFYZDQBSEMF-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 1

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 1.78

logP 1.5956

PSA 26.3

MR 37.048

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.53276

PM7_Total_Energy_ev -1640.29427

PM7_Electronic_Energy_ev -8213.00776

PM7_Dipole_Debye 2.3319

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.756

PM7_LUMO_Energy_ev 1.066

PM7_COSMO_Area_square_ang 184.41

PM7_COSMO_Volue_cubic_ang 186.02

PM7_Electron_Affinity_ev -1.066

PM7_Ionization_Energy_ev 10.756

PM7_Energy_Gap_ev 11.822

PM7_Global_Hardness_ev 5.911

PM7_Global_Softness_ev 0.16917611233293858

PM7_Chemical_Potential_ev -4.845

PM7_Electronigativity_ev 4.845

PM7_Back_Donation_Energy_ev -1.47775

PM7_Electrophilicity_ev 1.9856221451531044

OPENEYE_Name [(2~{S})-2-methylbutyl] acetate

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

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

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

InChI_3D 1S/C7H14O2/c1-4-6(2)5-9-7(3)8/h6H,4-5H2,1-3H3/t6-/m0/s1

AuxInfo 1/0/N:3,4,2,5,6,7,1,8,9/rA:23cCCCCCCCOOHHHHHHHHHHHHHH/rB:s1;;;s3;;s4s5s6;d1;s1s6;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;/rC:;-.5,-.866,0;-2.5,2.866,0;-3.5,.866,0;-2.5,1.866,0;-1.5,.866,0;-2.5,.866,0;1,0,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-2,2.866,0;-3,2.866,0;-2.5,3.366,0;-3.5,1.366,0;-3.5,.366,0;-4,.866,0;-3,1.866,0;-2,1.866,0;-1.5,.366,0;-1.5,1.366,0;-2.5,.366,0;

Duplicates ChEBI50585_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50585_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50585_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50585_s0.sdf

Formula	C₇H₁₄O₂
MW	130.19
InChIKey	XHIUFYZDQBSEMF-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	1
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	1.78
logP	1.5956
PSA	26.3
MR	37.048
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.53276
PM7_Total_Energy_ev	-1640.29427
PM7_Electronic_Energy_ev	-8213.00776
PM7_Dipole_Debye	2.3319
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.756
PM7_LUMO_Energy_ev	1.066
PM7_COSMO_Area_square_ang	184.41
PM7_COSMO_Volue_cubic_ang	186.02
PM7_Electron_Affinity_ev	-1.066
PM7_Ionization_Energy_ev	10.756
PM7_Energy_Gap_ev	11.822
PM7_Global_Hardness_ev	5.911
PM7_Global_Softness_ev	0.16917611233293858
PM7_Chemical_Potential_ev	-4.845
PM7_Electronigativity_ev	4.845
PM7_Back_Donation_Energy_ev	-1.47775
PM7_Electrophilicity_ev	1.9856221451531044
OPENEYE_Name	[(2~{S})-2-methylbutyl] acetate
SMILES	C(=O)(C)OCC(C)CC
Canonical_SMILES	CC[C@@H](COC(=O)C)C
InChI	1/C7H14O2/c1-4-6(2)5-9-7(3)8/h6H,4-5H2,1-3H3
InChI_3D	1S/C7H14O2/c1-4-6(2)5-9-7(3)8/h6H,4-5H2,1-3H3/t6-/m0/s1
AuxInfo	1/0/N:3,4,2,5,6,7,1,8,9/rA:23cCCCCCCCOOHHHHHHHHHHHHHH/rB:s1;;;s3;;s4s5s6;d1;s1s6;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;/rC:;-.5,-.866,0;-2.5,2.866,0;-3.5,.866,0;-2.5,1.866,0;-1.5,.866,0;-2.5,.866,0;1,0,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-2,2.866,0;-3,2.866,0;-2.5,3.366,0;-3.5,1.366,0;-3.5,.366,0;-4,.866,0;-3,1.866,0;-2,1.866,0;-1.5,.366,0;-1.5,1.366,0;-2.5,.366,0;
Duplicates	ChEBI50585_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50585_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50585_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50585_s0.sdf