CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179747 (95690)

Formula C₁₂H₂₄O₂

MW 200.32

InChIKey DVFZGWDMFKTMFQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 37

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 4.4

logP 3.6886

PSA 26.3

MR 61.083

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.28106

PM7_Total_Energy_ev -2390.28054

PM7_Electronic_Energy_ev -14565.33484

PM7_Dipole_Debye 1.93246

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.635

PM7_LUMO_Energy_ev 1.13

PM7_COSMO_Area_square_ang 288.36

PM7_COSMO_Volue_cubic_ang 291.3

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 nonanoate

SMILES C(=O)(CCCCCCCC)OC(C)C

Canonical_SMILES CCCCCCCCC(=O)OC(C)C

InChI 1/C12H24O2/c1-4-5-6-7-8-9-10-12(13)14-11(2)3/h11H,4-10H2,1-3H3

InChI_3D 1S/C12H24O2/c1-4-5-6-7-8-9-10-12(13)14-11(2)3/h11H,4-10H2,1-3H3

AuxInfo 1/0/N:2,3,4,6,8,10,11,9,7,5,12,1,13,14/E:(2,3)/rA:38nCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6;s7;s8;s9s10;s3s4;d1;s1s12;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;/rC:;-4,-6.9282,0;-.866,2.2321,0;.866,1.2321,0;-.5,-.866,0;-3.5,-6.0622,0;-1,-1.7321,0;-3,-5.1962,0;-1.5,-2.5981,0;-2.5,-4.3301,0;-2,-3.4641,0;0,1.7321,0;1,0,0;-.5,.866,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-4.25,-7.3612,0;-.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;-.933,-.616,0;-.067,-1.116,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-1.433,-1.4821,0;-.567,-1.9821,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-2.433,-3.2141,0;-1.567,-3.7141,0;.25,2.1651,0;

Duplicates ChEBI179747

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179747.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179747.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179747.sdf

Formula	C₁₂H₂₄O₂
MW	200.32
InChIKey	DVFZGWDMFKTMFQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	37
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	4.4
logP	3.6886
PSA	26.3
MR	61.083
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.28106
PM7_Total_Energy_ev	-2390.28054
PM7_Electronic_Energy_ev	-14565.33484
PM7_Dipole_Debye	1.93246
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.635
PM7_LUMO_Energy_ev	1.13
PM7_COSMO_Area_square_ang	288.36
PM7_COSMO_Volue_cubic_ang	291.3
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 nonanoate
SMILES	C(=O)(CCCCCCCC)OC(C)C
Canonical_SMILES	CCCCCCCCC(=O)OC(C)C
InChI	1/C12H24O2/c1-4-5-6-7-8-9-10-12(13)14-11(2)3/h11H,4-10H2,1-3H3
InChI_3D	1S/C12H24O2/c1-4-5-6-7-8-9-10-12(13)14-11(2)3/h11H,4-10H2,1-3H3
AuxInfo	1/0/N:2,3,4,6,8,10,11,9,7,5,12,1,13,14/E:(2,3)/rA:38nCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6;s7;s8;s9s10;s3s4;d1;s1s12;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;/rC:;-4,-6.9282,0;-.866,2.2321,0;.866,1.2321,0;-.5,-.866,0;-3.5,-6.0622,0;-1,-1.7321,0;-3,-5.1962,0;-1.5,-2.5981,0;-2.5,-4.3301,0;-2,-3.4641,0;0,1.7321,0;1,0,0;-.5,.866,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-4.25,-7.3612,0;-.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;-.933,-.616,0;-.067,-1.116,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-1.433,-1.4821,0;-.567,-1.9821,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-2.433,-3.2141,0;-1.567,-3.7141,0;.25,2.1651,0;
Duplicates	ChEBI179747
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179747.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179747.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179747.sdf