CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3245 (1140)

Formula C₇H₁₂O₂

MW 128.17

InChIKey CQEYYJKEWSMYFG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 5

Unbranched_Chain 5

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 2.12

logP 1.5157

PSA 26.3

MR 36.574

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.73583

PM7_Total_Energy_ev -1612.33233

PM7_Electronic_Energy_ev -7431.64747

PM7_Dipole_Debye 1.76588

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.79

PM7_LUMO_Energy_ev -0.225

PM7_COSMO_Area_square_ang 186.86

PM7_COSMO_Volue_cubic_ang 177.24

PM7_Electron_Affinity_ev 0.225

PM7_Ionization_Energy_ev 10.79

PM7_Energy_Gap_ev 10.565

PM7_Global_Hardness_ev 5.2825

PM7_Global_Softness_ev 0.18930430667297682

PM7_Chemical_Potential_ev -5.5075

PM7_Electronigativity_ev 5.5075

PM7_Back_Donation_Energy_ev -1.320625

PM7_Electrophilicity_ev 2.87104176526266

OPENEYE_Name butyl prop-2-enoate

SMILES C=CC(=O)OCCCC

Canonical_SMILES CCCCOC(=O)C=C

InChI 1/C7H12O2/c1-3-5-6-9-7(8)4-2/h4H,2-3,5-6H2,1H3

InChI_3D 1S/C7H12O2/c1-3-5-6-9-7(8)4-2/h4H,2-3,5-6H2,1H3

AuxInfo 1/0/N:4,1,5,2,6,7,3,8,9/rA:21nCCCCCCCOOHHHHHHHHHHHH/rB:d1;s2;;s4;s5;s6;d3;s3s7;s1;s1;s2;s4;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;1,0,0;1.5,.866,0;4.5,4.3301,0;4,3.4641,0;3.5,2.5981,0;3,1.7321,0;1,1.7321,0;2.5,.866,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;4.067,4.5801,0;4.933,4.0801,0;4.75,4.7631,0;4.433,3.2141,0;3.567,3.7141,0;3.933,2.3481,0;3.067,2.8481,0;3.433,1.4821,0;2.567,1.9821,0;

Duplicates ChEBI3245

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3245.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3245.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3245.sdf

Formula	C₇H₁₂O₂
MW	128.17
InChIKey	CQEYYJKEWSMYFG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	5
Unbranched_Chain	5
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	2.12
logP	1.5157
PSA	26.3
MR	36.574
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.73583
PM7_Total_Energy_ev	-1612.33233
PM7_Electronic_Energy_ev	-7431.64747
PM7_Dipole_Debye	1.76588
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.79
PM7_LUMO_Energy_ev	-0.225
PM7_COSMO_Area_square_ang	186.86
PM7_COSMO_Volue_cubic_ang	177.24
PM7_Electron_Affinity_ev	0.225
PM7_Ionization_Energy_ev	10.79
PM7_Energy_Gap_ev	10.565
PM7_Global_Hardness_ev	5.2825
PM7_Global_Softness_ev	0.18930430667297682
PM7_Chemical_Potential_ev	-5.5075
PM7_Electronigativity_ev	5.5075
PM7_Back_Donation_Energy_ev	-1.320625
PM7_Electrophilicity_ev	2.87104176526266
OPENEYE_Name	butyl prop-2-enoate
SMILES	C=CC(=O)OCCCC
Canonical_SMILES	CCCCOC(=O)C=C
InChI	1/C7H12O2/c1-3-5-6-9-7(8)4-2/h4H,2-3,5-6H2,1H3
InChI_3D	1S/C7H12O2/c1-3-5-6-9-7(8)4-2/h4H,2-3,5-6H2,1H3
AuxInfo	1/0/N:4,1,5,2,6,7,3,8,9/rA:21nCCCCCCCOOHHHHHHHHHHHH/rB:d1;s2;;s4;s5;s6;d3;s3s7;s1;s1;s2;s4;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;1,0,0;1.5,.866,0;4.5,4.3301,0;4,3.4641,0;3.5,2.5981,0;3,1.7321,0;1,1.7321,0;2.5,.866,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;4.067,4.5801,0;4.933,4.0801,0;4.75,4.7631,0;4.433,3.2141,0;3.567,3.7141,0;3.933,2.3481,0;3.067,2.8481,0;3.433,1.4821,0;2.567,1.9821,0;
Duplicates	ChEBI3245
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3245.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3245.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3245.sdf