CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179965 (95883)

Formula C₁₇H₃₄O₂

MW 270.45

InChIKey LSIDHXSWCFFFGE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 19

Number_Rings 0

Number_Bonds 52

Rotat_Bonds 14

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 1

XLogP3 0

XLogP 6.59

logP 5.4966

PSA 26.3

MR 85.118

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -171.30275

PM7_Total_Energy_ev -3139.92875

PM7_Electronic_Energy_ev -25213.22829

PM7_Dipole_Debye 2.19758

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.575

PM7_LUMO_Energy_ev 1.091

PM7_COSMO_Area_square_ang 337.25

PM7_COSMO_Volue_cubic_ang 409.86

PM7_Electron_Affinity_ev -1.091

PM7_Ionization_Energy_ev 10.575

PM7_Energy_Gap_ev 11.666

PM7_Global_Hardness_ev 5.833

PM7_Global_Softness_ev 0.17143836790673753

PM7_Chemical_Potential_ev -4.742

PM7_Electronigativity_ev 4.742

PM7_Back_Donation_Energy_ev -1.45825

PM7_Electrophilicity_ev 1.9275299159951997

OPENEYE_Name 7-methyloctyl octanoate

SMILES C(=O)(CCCCCCC)OCCCCCCC(C)C

Canonical_SMILES CCCCCCCC(=O)OCCCCCCC(C)C

InChI 1/C17H34O2/c1-4-5-6-7-11-14-17(18)19-15-12-9-8-10-13-16(2)3/h16H,4-15H2,1-3H3

InChI_3D 1S/C17H34O2/c1-4-5-6-7-11-14-17(18)19-15-12-9-8-10-13-16(2)3/h16H,4-15H2,1-3H3

AuxInfo 1/0/N:2,3,4,6,8,10,9,11,12,13,7,14,15,5,16,17,1,18,19/E:(2,3)/rA:53nCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6;s7;s8s9;;s11;s11;s12;s13;s14;s3s4s15;d1;s1s16;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;/rC:;-3.5,-6.0622,0;-7.5,1.866,0;-8.5,.866,0;-.5,-.866,0;-3,-5.1962,0;-1,-1.7321,0;-2.5,-4.3301,0;-1.5,-2.5981,0;-2,-3.4641,0;-4.5,.866,0;-3.5,.866,0;-5.5,.866,0;-2.5,.866,0;-6.5,.866,0;-1.5,.866,0;-7.5,.866,0;1,0,0;-.5,.866,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.75,-6.4952,0;-7,1.866,0;-8,1.866,0;-7.5,2.366,0;-8.5,.366,0;-8.5,1.366,0;-9,.866,0;-.933,-.616,0;-.067,-1.116,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-1.433,-1.4821,0;-.567,-1.9821,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-4.5,1.366,0;-4.5,.366,0;-3.5,.366,0;-3.5,1.366,0;-5.5,1.366,0;-5.5,.366,0;-2.5,.366,0;-2.5,1.366,0;-6.5,1.366,0;-6.5,.366,0;-1.5,.366,0;-1.5,1.366,0;-7.5,.366,0;

Duplicates ChEBI179965

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179965.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179965.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179965.sdf

Formula	C₁₇H₃₄O₂
MW	270.45
InChIKey	LSIDHXSWCFFFGE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	19
Number_Rings	0
Number_Bonds	52
Rotat_Bonds	14
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	1
XLogP3	0
XLogP	6.59
logP	5.4966
PSA	26.3
MR	85.118
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-171.30275
PM7_Total_Energy_ev	-3139.92875
PM7_Electronic_Energy_ev	-25213.22829
PM7_Dipole_Debye	2.19758
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.575
PM7_LUMO_Energy_ev	1.091
PM7_COSMO_Area_square_ang	337.25
PM7_COSMO_Volue_cubic_ang	409.86
PM7_Electron_Affinity_ev	-1.091
PM7_Ionization_Energy_ev	10.575
PM7_Energy_Gap_ev	11.666
PM7_Global_Hardness_ev	5.833
PM7_Global_Softness_ev	0.17143836790673753
PM7_Chemical_Potential_ev	-4.742
PM7_Electronigativity_ev	4.742
PM7_Back_Donation_Energy_ev	-1.45825
PM7_Electrophilicity_ev	1.9275299159951997
OPENEYE_Name	7-methyloctyl octanoate
SMILES	C(=O)(CCCCCCC)OCCCCCCC(C)C
Canonical_SMILES	CCCCCCCC(=O)OCCCCCCC(C)C
InChI	1/C17H34O2/c1-4-5-6-7-11-14-17(18)19-15-12-9-8-10-13-16(2)3/h16H,4-15H2,1-3H3
InChI_3D	1S/C17H34O2/c1-4-5-6-7-11-14-17(18)19-15-12-9-8-10-13-16(2)3/h16H,4-15H2,1-3H3
AuxInfo	1/0/N:2,3,4,6,8,10,9,11,12,13,7,14,15,5,16,17,1,18,19/E:(2,3)/rA:53nCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6;s7;s8s9;;s11;s11;s12;s13;s14;s3s4s15;d1;s1s16;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;/rC:;-3.5,-6.0622,0;-7.5,1.866,0;-8.5,.866,0;-.5,-.866,0;-3,-5.1962,0;-1,-1.7321,0;-2.5,-4.3301,0;-1.5,-2.5981,0;-2,-3.4641,0;-4.5,.866,0;-3.5,.866,0;-5.5,.866,0;-2.5,.866,0;-6.5,.866,0;-1.5,.866,0;-7.5,.866,0;1,0,0;-.5,.866,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.75,-6.4952,0;-7,1.866,0;-8,1.866,0;-7.5,2.366,0;-8.5,.366,0;-8.5,1.366,0;-9,.866,0;-.933,-.616,0;-.067,-1.116,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-1.433,-1.4821,0;-.567,-1.9821,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-4.5,1.366,0;-4.5,.366,0;-3.5,.366,0;-3.5,1.366,0;-5.5,1.366,0;-5.5,.366,0;-2.5,.366,0;-2.5,1.366,0;-6.5,1.366,0;-6.5,.366,0;-1.5,.366,0;-1.5,1.366,0;-7.5,.366,0;
Duplicates	ChEBI179965
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179965.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179965.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179965.sdf