CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179385 (95384)

Formula C₁₁H₂₂O₂

MW 186.29

InChIKey YPQSPODHFDGVAC-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 6

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 -136.41612

PM7_Total_Energy_ev -2240.16239

PM7_Electronic_Energy_ev -13007.60449

PM7_Dipole_Debye 1.97152

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.682

PM7_LUMO_Energy_ev 1.079

PM7_COSMO_Area_square_ang 271.16

PM7_COSMO_Volue_cubic_ang 267.56

PM7_Electron_Affinity_ev -1.079

PM7_Ionization_Energy_ev 10.682

PM7_Energy_Gap_ev 11.761

PM7_Global_Hardness_ev 5.8805

PM7_Global_Softness_ev 0.17005356687356518

PM7_Chemical_Potential_ev -4.8015

PM7_Electronigativity_ev 4.8015

PM7_Back_Donation_Energy_ev -1.470125

PM7_Electrophilicity_ev 1.9602416673752232

OPENEYE_Name butyl heptanoate

SMILES C(=O)(CCCCCC)OCCCC

Canonical_SMILES CCCCCCC(=O)OCCCC

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

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

AuxInfo 1/0/N:2,3,5,6,8,10,9,7,4,11,1,12,13/rA:35nCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4;s5;s7s8;s6;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:;-3,-5.1962,0;-4.5,.866,0;-.5,-.866,0;-2.5,-4.3301,0;-3.5,.866,0;-1,-1.7321,0;-2,-3.4641,0;-1.5,-2.5981,0;-2.5,.866,0;-1.5,.866,0;1,0,0;-.5,.866,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.25,-5.6292,0;-4.5,.366,0;-4.5,1.366,0;-5,.866,0;-.933,-.616,0;-.067,-1.116,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-3.5,1.366,0;-3.5,.366,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.5,1.366,0;-2.5,.366,0;-1.5,.366,0;-1.5,1.366,0;

Duplicates ChEBI179385

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179385.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179385.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179385.sdf

Formula	C₁₁H₂₂O₂
MW	186.29
InChIKey	YPQSPODHFDGVAC-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	6
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	-136.41612
PM7_Total_Energy_ev	-2240.16239
PM7_Electronic_Energy_ev	-13007.60449
PM7_Dipole_Debye	1.97152
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.682
PM7_LUMO_Energy_ev	1.079
PM7_COSMO_Area_square_ang	271.16
PM7_COSMO_Volue_cubic_ang	267.56
PM7_Electron_Affinity_ev	-1.079
PM7_Ionization_Energy_ev	10.682
PM7_Energy_Gap_ev	11.761
PM7_Global_Hardness_ev	5.8805
PM7_Global_Softness_ev	0.17005356687356518
PM7_Chemical_Potential_ev	-4.8015
PM7_Electronigativity_ev	4.8015
PM7_Back_Donation_Energy_ev	-1.470125
PM7_Electrophilicity_ev	1.9602416673752232
OPENEYE_Name	butyl heptanoate
SMILES	C(=O)(CCCCCC)OCCCC
Canonical_SMILES	CCCCCCC(=O)OCCCC
InChI	1/C11H22O2/c1-3-5-7-8-9-11(12)13-10-6-4-2/h3-10H2,1-2H3
InChI_3D	1S/C11H22O2/c1-3-5-7-8-9-11(12)13-10-6-4-2/h3-10H2,1-2H3
AuxInfo	1/0/N:2,3,5,6,8,10,9,7,4,11,1,12,13/rA:35nCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4;s5;s7s8;s6;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:;-3,-5.1962,0;-4.5,.866,0;-.5,-.866,0;-2.5,-4.3301,0;-3.5,.866,0;-1,-1.7321,0;-2,-3.4641,0;-1.5,-2.5981,0;-2.5,.866,0;-1.5,.866,0;1,0,0;-.5,.866,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.25,-5.6292,0;-4.5,.366,0;-4.5,1.366,0;-5,.866,0;-.933,-.616,0;-.067,-1.116,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-3.5,1.366,0;-3.5,.366,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.5,1.366,0;-2.5,.366,0;-1.5,.366,0;-1.5,1.366,0;
Duplicates	ChEBI179385
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179385.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179385.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179385.sdf