CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183015 (97901)

Formula C₁₁H₂₄O₂

MW 188.31

InChIKey LYLVOCPDQAOQKL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 36

Rotat_Bonds 9

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.24

logP 3.3559

PSA 18.46

MR 57.161

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.65323

PM7_Total_Energy_ev -2266.2394

PM7_Electronic_Energy_ev -13717.97826

PM7_Dipole_Debye 2.61362

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.019

PM7_LUMO_Energy_ev 2.014

PM7_COSMO_Area_square_ang 274.84

PM7_COSMO_Volue_cubic_ang 278.54

PM7_Electron_Affinity_ev -2.014

PM7_Ionization_Energy_ev 10.019

PM7_Energy_Gap_ev 12.033

PM7_Global_Hardness_ev 6.0165

PM7_Global_Softness_ev 0.16620959029335994

PM7_Chemical_Potential_ev -4.0025

PM7_Electronigativity_ev 4.0025

PM7_Back_Donation_Energy_ev -1.504125

PM7_Electrophilicity_ev 1.3313393376547826

OPENEYE_Name 1,1-dimethoxynonane

SMILES CCCCCCCCC(OC)OC

Canonical_SMILES CCCCCCCCC(OC)OC

InChI 1/C11H24O2/c1-4-5-6-7-8-9-10-11(12-2)13-3/h11H,4-10H2,1-3H3

InChI_3D 1S/C11H24O2/c1-4-5-6-7-8-9-10-11(12-2)13-3/h11H,4-10H2,1-3H3

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13/E:(2,3)(12,13)/rA:37nCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s7;s8;s9;s10;s2s11;s3s11;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;/rC:;-2,8,0;2,8,0;0,1,0;0,2,0;0,3,0;0,4,0;0,5,0;0,6,0;0,7,0;0,8,0;-1,8,0;1,8,0;.5,0,0;0,-.5,0;-.5,0,0;-2,7.5,0;-2,8.5,0;-2.5,8,0;2,8.5,0;2,7.5,0;2.5,8,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;.5,3,0;-.5,3,0;.5,4,0;-.5,4,0;.5,5,0;-.5,5,0;.5,6,0;-.5,6,0;-.5,7,0;.5,7,0;0,8.5,0;

Duplicates ChEBI183015

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183015.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183015.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183015.sdf

Formula	C₁₁H₂₄O₂
MW	188.31
InChIKey	LYLVOCPDQAOQKL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	36
Rotat_Bonds	9
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.24
logP	3.3559
PSA	18.46
MR	57.161
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.65323
PM7_Total_Energy_ev	-2266.2394
PM7_Electronic_Energy_ev	-13717.97826
PM7_Dipole_Debye	2.61362
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.019
PM7_LUMO_Energy_ev	2.014
PM7_COSMO_Area_square_ang	274.84
PM7_COSMO_Volue_cubic_ang	278.54
PM7_Electron_Affinity_ev	-2.014
PM7_Ionization_Energy_ev	10.019
PM7_Energy_Gap_ev	12.033
PM7_Global_Hardness_ev	6.0165
PM7_Global_Softness_ev	0.16620959029335994
PM7_Chemical_Potential_ev	-4.0025
PM7_Electronigativity_ev	4.0025
PM7_Back_Donation_Energy_ev	-1.504125
PM7_Electrophilicity_ev	1.3313393376547826
OPENEYE_Name	1,1-dimethoxynonane
SMILES	CCCCCCCCC(OC)OC
Canonical_SMILES	CCCCCCCCC(OC)OC
InChI	1/C11H24O2/c1-4-5-6-7-8-9-10-11(12-2)13-3/h11H,4-10H2,1-3H3
InChI_3D	1S/C11H24O2/c1-4-5-6-7-8-9-10-11(12-2)13-3/h11H,4-10H2,1-3H3
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13/E:(2,3)(12,13)/rA:37nCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s7;s8;s9;s10;s2s11;s3s11;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;/rC:;-2,8,0;2,8,0;0,1,0;0,2,0;0,3,0;0,4,0;0,5,0;0,6,0;0,7,0;0,8,0;-1,8,0;1,8,0;.5,0,0;0,-.5,0;-.5,0,0;-2,7.5,0;-2,8.5,0;-2.5,8,0;2,8.5,0;2,7.5,0;2.5,8,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;.5,3,0;-.5,3,0;.5,4,0;-.5,4,0;.5,5,0;-.5,5,0;.5,6,0;-.5,6,0;-.5,7,0;.5,7,0;0,8.5,0;
Duplicates	ChEBI183015
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183015.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183015.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183015.sdf