CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178229 (94365)

Formula C₉H₂₀O₂

MW 160.26

InChIKey BBMCNYFBAIUERL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 30

Rotat_Bonds 7

Unbranched_Chain 6

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 3.25

logP 2.5757

PSA 18.46

MR 47.547

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.64695

PM7_Total_Energy_ev -1966.31732

PM7_Electronic_Energy_ev -11072.05481

PM7_Dipole_Debye 2.61545

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.017

PM7_LUMO_Energy_ev 2.016

PM7_COSMO_Area_square_ang 234.77

PM7_COSMO_Volue_cubic_ang 234.81

PM7_Electron_Affinity_ev -2.016

PM7_Ionization_Energy_ev 10.017

PM7_Energy_Gap_ev 12.033

PM7_Global_Hardness_ev 6.0165

PM7_Global_Softness_ev 0.16620959029335994

PM7_Chemical_Potential_ev -4.0005

PM7_Electronigativity_ev 4.0005

PM7_Back_Donation_Energy_ev -1.504125

PM7_Electrophilicity_ev 1.330009162303665

OPENEYE_Name 1,1-dimethoxyheptane

SMILES CCCCCCC(OC)OC

Canonical_SMILES CCCCCCC(OC)OC

InChI 1/C9H20O2/c1-4-5-6-7-8-9(10-2)11-3/h9H,4-8H2,1-3H3

InChI_3D 1S/C9H20O2/c1-4-5-6-7-8-9(10-2)11-3/h9H,4-8H2,1-3H3

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11/E:(2,3)(10,11)/rA:31nCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s7;s8;s2s9;s3s9;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;/rC:;6,2,0;6,-2,0;1,0,0;2,0,0;3,0,0;4,0,0;5,0,0;6,0,0;6,1,0;6,-1,0;0,-.5,0;0,.5,0;-.5,0,0;5.5,2,0;6.5,2,0;6,2.5,0;6.5,-2,0;5.5,-2,0;6,-2.5,0;1,.5,0;1,-.5,0;2,-.5,0;2,.5,0;3,.5,0;3,-.5,0;4,.5,0;4,-.5,0;5,.5,0;5,-.5,0;6.5,0,0;

Duplicates ChEBI178229

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178229.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178229.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178229.sdf

Formula	C₉H₂₀O₂
MW	160.26
InChIKey	BBMCNYFBAIUERL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	30
Rotat_Bonds	7
Unbranched_Chain	6
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	3.25
logP	2.5757
PSA	18.46
MR	47.547
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.64695
PM7_Total_Energy_ev	-1966.31732
PM7_Electronic_Energy_ev	-11072.05481
PM7_Dipole_Debye	2.61545
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.017
PM7_LUMO_Energy_ev	2.016
PM7_COSMO_Area_square_ang	234.77
PM7_COSMO_Volue_cubic_ang	234.81
PM7_Electron_Affinity_ev	-2.016
PM7_Ionization_Energy_ev	10.017
PM7_Energy_Gap_ev	12.033
PM7_Global_Hardness_ev	6.0165
PM7_Global_Softness_ev	0.16620959029335994
PM7_Chemical_Potential_ev	-4.0005
PM7_Electronigativity_ev	4.0005
PM7_Back_Donation_Energy_ev	-1.504125
PM7_Electrophilicity_ev	1.330009162303665
OPENEYE_Name	1,1-dimethoxyheptane
SMILES	CCCCCCC(OC)OC
Canonical_SMILES	CCCCCCC(OC)OC
InChI	1/C9H20O2/c1-4-5-6-7-8-9(10-2)11-3/h9H,4-8H2,1-3H3
InChI_3D	1S/C9H20O2/c1-4-5-6-7-8-9(10-2)11-3/h9H,4-8H2,1-3H3
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11/E:(2,3)(10,11)/rA:31nCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s7;s8;s2s9;s3s9;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;/rC:;6,2,0;6,-2,0;1,0,0;2,0,0;3,0,0;4,0,0;5,0,0;6,0,0;6,1,0;6,-1,0;0,-.5,0;0,.5,0;-.5,0,0;5.5,2,0;6.5,2,0;6,2.5,0;6.5,-2,0;5.5,-2,0;6,-2.5,0;1,.5,0;1,-.5,0;2,-.5,0;2,.5,0;3,.5,0;3,-.5,0;4,.5,0;4,-.5,0;5,.5,0;5,-.5,0;6.5,0,0;
Duplicates	ChEBI178229
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178229.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178229.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178229.sdf