CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179373 (95372)

Formula C₁₁H₂₂O₂

MW 186.29

InChIKey JPQHLIYIQARLQM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 34

Rotat_Bonds 9

Unbranched_Chain 8

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 3.86

logP 3.3001

PSA 26.3

MR 56.276

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.48115

PM7_Total_Energy_ev -2240.16589

PM7_Electronic_Energy_ev -12964.27368

PM7_Dipole_Debye 2.01852

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.689

PM7_LUMO_Energy_ev 1.076

PM7_COSMO_Area_square_ang 271.27

PM7_COSMO_Volue_cubic_ang 267.08

PM7_Electron_Affinity_ev -1.076

PM7_Ionization_Energy_ev 10.689

PM7_Energy_Gap_ev 11.765

PM7_Global_Hardness_ev 5.8825

PM7_Global_Softness_ev 0.16999575010624735

PM7_Chemical_Potential_ev -4.8065

PM7_Electronigativity_ev 4.8065

PM7_Back_Donation_Energy_ev -1.470625

PM7_Electrophilicity_ev 1.9636584997875053

OPENEYE_Name heptyl butanoate

SMILES C(=O)(CCC)OCCCCCCC

Canonical_SMILES CCCCCCCOC(=O)CCC

InChI 1/C11H22O2/c1-3-5-6-7-8-10-13-11(12)9-4-2/h3-10H2,1-2H3

InChI_3D 1S/C11H22O2/c1-3-5-6-7-8-10-13-11(12)9-4-2/h3-10H2,1-2H3

AuxInfo 1/0/N:3,2,6,5,7,8,9,10,4,11,1,12,13/rA:35nCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s3;s6;s7;s8;s9;s10;d1;s1s11;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;-1.5,-2.5981,0;3,6.9282,0;-.5,-.866,0;-1,-1.7321,0;2.5,6.0622,0;2,5.1962,0;1.5,4.3301,0;1,3.4641,0;.5,2.5981,0;0,1.7321,0;1,0,0;-.5,.866,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;2.567,7.1782,0;3.433,6.6782,0;3.25,7.3612,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;2.933,5.8122,0;2.067,6.3122,0;2.433,4.9462,0;1.567,5.4462,0;1.933,4.0801,0;1.067,4.5801,0;1.433,3.2141,0;.567,3.7141,0;.933,2.3481,0;.067,2.8481,0;.433,1.4821,0;-.433,1.9821,0;

Duplicates ChEBI179373

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179373.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179373.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179373.sdf

Formula	C₁₁H₂₂O₂
MW	186.29
InChIKey	JPQHLIYIQARLQM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	34
Rotat_Bonds	9
Unbranched_Chain	8
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	3.86
logP	3.3001
PSA	26.3
MR	56.276
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.48115
PM7_Total_Energy_ev	-2240.16589
PM7_Electronic_Energy_ev	-12964.27368
PM7_Dipole_Debye	2.01852
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.689
PM7_LUMO_Energy_ev	1.076
PM7_COSMO_Area_square_ang	271.27
PM7_COSMO_Volue_cubic_ang	267.08
PM7_Electron_Affinity_ev	-1.076
PM7_Ionization_Energy_ev	10.689
PM7_Energy_Gap_ev	11.765
PM7_Global_Hardness_ev	5.8825
PM7_Global_Softness_ev	0.16999575010624735
PM7_Chemical_Potential_ev	-4.8065
PM7_Electronigativity_ev	4.8065
PM7_Back_Donation_Energy_ev	-1.470625
PM7_Electrophilicity_ev	1.9636584997875053
OPENEYE_Name	heptyl butanoate
SMILES	C(=O)(CCC)OCCCCCCC
Canonical_SMILES	CCCCCCCOC(=O)CCC
InChI	1/C11H22O2/c1-3-5-6-7-8-10-13-11(12)9-4-2/h3-10H2,1-2H3
InChI_3D	1S/C11H22O2/c1-3-5-6-7-8-10-13-11(12)9-4-2/h3-10H2,1-2H3
AuxInfo	1/0/N:3,2,6,5,7,8,9,10,4,11,1,12,13/rA:35nCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s3;s6;s7;s8;s9;s10;d1;s1s11;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;-1.5,-2.5981,0;3,6.9282,0;-.5,-.866,0;-1,-1.7321,0;2.5,6.0622,0;2,5.1962,0;1.5,4.3301,0;1,3.4641,0;.5,2.5981,0;0,1.7321,0;1,0,0;-.5,.866,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;2.567,7.1782,0;3.433,6.6782,0;3.25,7.3612,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;2.933,5.8122,0;2.067,6.3122,0;2.433,4.9462,0;1.567,5.4462,0;1.933,4.0801,0;1.067,4.5801,0;1.433,3.2141,0;.567,3.7141,0;.933,2.3481,0;.067,2.8481,0;.433,1.4821,0;-.433,1.9821,0;
Duplicates	ChEBI179373
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179373.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179373.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179373.sdf