CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180115 (96045)

Formula C₁₃H₂₆O₂

MW 214.35

InChIKey RVNCBAPCNVAWOY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 40

Rotat_Bonds 11

Unbranched_Chain 10

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 4.85

logP 4.0803

PSA 26.3

MR 65.89

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.46246

PM7_Total_Energy_ev -2540.087

PM7_Electronic_Energy_ev -15678.59661

PM7_Dipole_Debye 2.02089

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.688

PM7_LUMO_Energy_ev 1.075

PM7_COSMO_Area_square_ang 311.1

PM7_COSMO_Volue_cubic_ang 311.08

PM7_Electron_Affinity_ev -1.075

PM7_Ionization_Energy_ev 10.688

PM7_Energy_Gap_ev 11.763

PM7_Global_Hardness_ev 5.8815

PM7_Global_Softness_ev 0.17002465357476834

PM7_Chemical_Potential_ev -4.8065

PM7_Electronigativity_ev 4.8065

PM7_Back_Donation_Energy_ev -1.470375

PM7_Electrophilicity_ev 1.9639923701436708

OPENEYE_Name nonyl butanoate

SMILES C(=O)(CCC)OCCCCCCCCC

Canonical_SMILES CCCCCCCCCOC(=O)CCC

InChI 1/C13H26O2/c1-3-5-6-7-8-9-10-12-15-13(14)11-4-2/h3-12H2,1-2H3

InChI_3D 1S/C13H26O2/c1-3-5-6-7-8-9-10-12-15-13(14)11-4-2/h3-12H2,1-2H3

AuxInfo 1/0/N:3,2,6,5,7,8,9,10,11,12,4,13,1,14,15/rA:41nCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s3;s6;s7;s8;s9;s10;s11;s12;d1;s1s13;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;-1.5,-2.5981,0;4,8.6603,0;-.5,-.866,0;-1,-1.7321,0;3.5,7.7942,0;3,6.9282,0;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;3.567,8.9103,0;4.433,8.4103,0;4.25,9.0933,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;3.933,7.5442,0;3.067,8.0442,0;3.433,6.6782,0;2.567,7.1782,0;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 ChEBI180115

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180115.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180115.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180115.sdf

Formula	C₁₃H₂₆O₂
MW	214.35
InChIKey	RVNCBAPCNVAWOY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	40
Rotat_Bonds	11
Unbranched_Chain	10
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	4.85
logP	4.0803
PSA	26.3
MR	65.89
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.46246
PM7_Total_Energy_ev	-2540.087
PM7_Electronic_Energy_ev	-15678.59661
PM7_Dipole_Debye	2.02089
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.688
PM7_LUMO_Energy_ev	1.075
PM7_COSMO_Area_square_ang	311.1
PM7_COSMO_Volue_cubic_ang	311.08
PM7_Electron_Affinity_ev	-1.075
PM7_Ionization_Energy_ev	10.688
PM7_Energy_Gap_ev	11.763
PM7_Global_Hardness_ev	5.8815
PM7_Global_Softness_ev	0.17002465357476834
PM7_Chemical_Potential_ev	-4.8065
PM7_Electronigativity_ev	4.8065
PM7_Back_Donation_Energy_ev	-1.470375
PM7_Electrophilicity_ev	1.9639923701436708
OPENEYE_Name	nonyl butanoate
SMILES	C(=O)(CCC)OCCCCCCCCC
Canonical_SMILES	CCCCCCCCCOC(=O)CCC
InChI	1/C13H26O2/c1-3-5-6-7-8-9-10-12-15-13(14)11-4-2/h3-12H2,1-2H3
InChI_3D	1S/C13H26O2/c1-3-5-6-7-8-9-10-12-15-13(14)11-4-2/h3-12H2,1-2H3
AuxInfo	1/0/N:3,2,6,5,7,8,9,10,11,12,4,13,1,14,15/rA:41nCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s3;s6;s7;s8;s9;s10;s11;s12;d1;s1s13;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;-1.5,-2.5981,0;4,8.6603,0;-.5,-.866,0;-1,-1.7321,0;3.5,7.7942,0;3,6.9282,0;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;3.567,8.9103,0;4.433,8.4103,0;4.25,9.0933,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;3.933,7.5442,0;3.067,8.0442,0;3.433,6.6782,0;2.567,7.1782,0;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	ChEBI180115
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180115.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180115.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180115.sdf