CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179750 (95693)

Formula C₁₂H₂₄O₂

MW 200.32

InChIKey NUPSHWCALHZGOV-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 10

Unbranched_Chain 11

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 4.49

logP 3.6902

PSA 26.3

MR 61.083

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.13085

PM7_Total_Energy_ev -2390.15362

PM7_Electronic_Energy_ev -14145.54011

PM7_Dipole_Debye 2.24151

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.809

PM7_LUMO_Energy_ev 1.013

PM7_COSMO_Area_square_ang 292.69

PM7_COSMO_Volue_cubic_ang 293.62

PM7_Electron_Affinity_ev -1.013

PM7_Ionization_Energy_ev 10.809

PM7_Energy_Gap_ev 11.822

PM7_Global_Hardness_ev 5.911

PM7_Global_Softness_ev 0.16917611233293858

PM7_Chemical_Potential_ev -4.898

PM7_Electronigativity_ev 4.898

PM7_Back_Donation_Energy_ev -1.47775

PM7_Electrophilicity_ev 2.02930164100829

OPENEYE_Name decyl acetate

SMILES C(=O)(C)OCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCOC(=O)C

InChI 1/C12H24O2/c1-3-4-5-6-7-8-9-10-11-14-12(2)13/h3-11H2,1-2H3

InChI_3D 1S/C12H24O2/c1-3-4-5-6-7-8-9-10-11-14-12(2)13/h3-11H2,1-2H3

AuxInfo 1/0/N:3,2,4,5,6,7,8,9,10,11,12,1,13,14/rA:38nCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s4;s5;s6;s7;s8;s9;s10;s11;d1;s1s12;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;-.5,-.866,0;4.5,9.5263,0;4,8.6603,0;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;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;4.933,9.2763,0;4.067,9.7763,0;4.75,9.9593,0;3.567,8.9103,0;4.433,8.4103,0;3.067,8.0442,0;3.933,7.5442,0;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 ChEBI179750

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179750.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179750.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179750.sdf

Formula	C₁₂H₂₄O₂
MW	200.32
InChIKey	NUPSHWCALHZGOV-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	10
Unbranched_Chain	11
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	4.49
logP	3.6902
PSA	26.3
MR	61.083
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.13085
PM7_Total_Energy_ev	-2390.15362
PM7_Electronic_Energy_ev	-14145.54011
PM7_Dipole_Debye	2.24151
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.809
PM7_LUMO_Energy_ev	1.013
PM7_COSMO_Area_square_ang	292.69
PM7_COSMO_Volue_cubic_ang	293.62
PM7_Electron_Affinity_ev	-1.013
PM7_Ionization_Energy_ev	10.809
PM7_Energy_Gap_ev	11.822
PM7_Global_Hardness_ev	5.911
PM7_Global_Softness_ev	0.16917611233293858
PM7_Chemical_Potential_ev	-4.898
PM7_Electronigativity_ev	4.898
PM7_Back_Donation_Energy_ev	-1.47775
PM7_Electrophilicity_ev	2.02930164100829
OPENEYE_Name	decyl acetate
SMILES	C(=O)(C)OCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCOC(=O)C
InChI	1/C12H24O2/c1-3-4-5-6-7-8-9-10-11-14-12(2)13/h3-11H2,1-2H3
InChI_3D	1S/C12H24O2/c1-3-4-5-6-7-8-9-10-11-14-12(2)13/h3-11H2,1-2H3
AuxInfo	1/0/N:3,2,4,5,6,7,8,9,10,11,12,1,13,14/rA:38nCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s4;s5;s6;s7;s8;s9;s10;s11;d1;s1s12;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;-.5,-.866,0;4.5,9.5263,0;4,8.6603,0;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;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;4.933,9.2763,0;4.067,9.7763,0;4.75,9.9593,0;3.567,8.9103,0;4.433,8.4103,0;3.067,8.0442,0;3.933,7.5442,0;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	ChEBI179750
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179750.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179750.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179750.sdf