CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179389 (95388)

Formula C₁₁H₂₂O₂

MW 186.29

InChIKey WCGIIHOFOFCKSM-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 8

Unbranched_Chain 7

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 3.91

logP 3.2985

PSA 26.3

MR 56.276

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -140.29798

PM7_Total_Energy_ev -2240.32036

PM7_Electronic_Energy_ev -13213.26481

PM7_Dipole_Debye 1.97422

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.635

PM7_LUMO_Energy_ev 1.13

PM7_COSMO_Area_square_ang 268.44

PM7_COSMO_Volue_cubic_ang 270.16

PM7_Electron_Affinity_ev -1.13

PM7_Ionization_Energy_ev 10.635

PM7_Energy_Gap_ev 11.765

PM7_Global_Hardness_ev 5.8825

PM7_Global_Softness_ev 0.16999575010624735

PM7_Chemical_Potential_ev -4.7525

PM7_Electronigativity_ev 4.7525

PM7_Back_Donation_Energy_ev -1.470625

PM7_Electrophilicity_ev 1.9197837866553336

OPENEYE_Name isopropyl octanoate

SMILES C(=O)(CCCCCCC)OC(C)C

Canonical_SMILES CCCCCCCC(=O)OC(C)C

InChI 1/C11H22O2/c1-4-5-6-7-8-9-11(12)13-10(2)3/h10H,4-9H2,1-3H3

InChI_3D 1S/C11H22O2/c1-4-5-6-7-8-9-11(12)13-10(2)3/h10H,4-9H2,1-3H3

AuxInfo 1/0/N:2,3,4,6,8,10,9,7,5,11,1,12,13/E:(2,3)/rA:35nCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6;s7;s8s9;s3s4;d1;s1s11;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;/rC:;-5.6962,2.134,0;-.866,2.2321,0;.866,1.2321,0;-.5,-.866,0;-4.8301,1.634,0;-1.366,-.366,0;-3.9641,1.134,0;-2.2321,.134,0;-3.0981,.634,0;0,1.7321,0;1,0,0;-.5,.866,0;-5.9462,1.701,0;-5.4462,2.567,0;-6.1292,2.384,0;-.616,2.6651,0;-1.116,1.799,0;-1.299,2.4821,0;.616,.799,0;1.116,1.6651,0;1.299,.9821,0;-.75,-1.299,0;-.067,-1.116,0;-4.5801,2.067,0;-5.0801,1.201,0;-1.616,-.799,0;-1.116,.067,0;-3.7141,1.567,0;-4.2141,.701,0;-2.4821,-.299,0;-1.9821,.567,0;-2.8481,1.067,0;-3.3481,.201,0;.25,2.1651,0;

Duplicates ChEBI179389

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179389.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179389.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179389.sdf

Formula	C₁₁H₂₂O₂
MW	186.29
InChIKey	WCGIIHOFOFCKSM-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	8
Unbranched_Chain	7
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	3.91
logP	3.2985
PSA	26.3
MR	56.276
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-140.29798
PM7_Total_Energy_ev	-2240.32036
PM7_Electronic_Energy_ev	-13213.26481
PM7_Dipole_Debye	1.97422
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.635
PM7_LUMO_Energy_ev	1.13
PM7_COSMO_Area_square_ang	268.44
PM7_COSMO_Volue_cubic_ang	270.16
PM7_Electron_Affinity_ev	-1.13
PM7_Ionization_Energy_ev	10.635
PM7_Energy_Gap_ev	11.765
PM7_Global_Hardness_ev	5.8825
PM7_Global_Softness_ev	0.16999575010624735
PM7_Chemical_Potential_ev	-4.7525
PM7_Electronigativity_ev	4.7525
PM7_Back_Donation_Energy_ev	-1.470625
PM7_Electrophilicity_ev	1.9197837866553336
OPENEYE_Name	isopropyl octanoate
SMILES	C(=O)(CCCCCCC)OC(C)C
Canonical_SMILES	CCCCCCCC(=O)OC(C)C
InChI	1/C11H22O2/c1-4-5-6-7-8-9-11(12)13-10(2)3/h10H,4-9H2,1-3H3
InChI_3D	1S/C11H22O2/c1-4-5-6-7-8-9-11(12)13-10(2)3/h10H,4-9H2,1-3H3
AuxInfo	1/0/N:2,3,4,6,8,10,9,7,5,11,1,12,13/E:(2,3)/rA:35nCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6;s7;s8s9;s3s4;d1;s1s11;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;/rC:;-5.6962,2.134,0;-.866,2.2321,0;.866,1.2321,0;-.5,-.866,0;-4.8301,1.634,0;-1.366,-.366,0;-3.9641,1.134,0;-2.2321,.134,0;-3.0981,.634,0;0,1.7321,0;1,0,0;-.5,.866,0;-5.9462,1.701,0;-5.4462,2.567,0;-6.1292,2.384,0;-.616,2.6651,0;-1.116,1.799,0;-1.299,2.4821,0;.616,.799,0;1.116,1.6651,0;1.299,.9821,0;-.75,-1.299,0;-.067,-1.116,0;-4.5801,2.067,0;-5.0801,1.201,0;-1.616,-.799,0;-1.116,.067,0;-3.7141,1.567,0;-4.2141,.701,0;-2.4821,-.299,0;-1.9821,.567,0;-2.8481,1.067,0;-3.3481,.201,0;.25,2.1651,0;
Duplicates	ChEBI179389
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179389.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179389.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179389.sdf