CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178394 (94528)

Formula C₉H₂₀O

MW 144.26

InChIKey BIAVIOIDPRPYJK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.1

logP 2.5836

PSA 20.23

MR 46.5388

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.27868

PM7_Total_Energy_ev -1671.92241

PM7_Electronic_Energy_ev -9661.35397

PM7_Dipole_Debye 1.97792

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.364

PM7_LUMO_Energy_ev 2.956

PM7_COSMO_Area_square_ang 217.62

PM7_COSMO_Volue_cubic_ang 223.22

PM7_Electron_Affinity_ev -2.956

PM7_Ionization_Energy_ev 10.364

PM7_Energy_Gap_ev 13.32

PM7_Global_Hardness_ev 6.66

PM7_Global_Softness_ev 0.15015015015015015

PM7_Chemical_Potential_ev -3.704

PM7_Electronigativity_ev 3.704

PM7_Back_Donation_Energy_ev -1.665

PM7_Electrophilicity_ev 1.0300012012012012

OPENEYE_Name (4~{R})-2-methyloctan-4-ol

SMILES CCCCC(CC(C)C)O

Canonical_SMILES CCCC[C@H](CC(C)C)O

InChI 1/C9H20O/c1-4-5-6-9(10)7-8(2)3/h8-10H,4-7H2,1-3H3

InChI_3D 1S/C9H20O/c1-4-5-6-9(10)7-8(2)3/h8-10H,4-7H2,1-3H3/t9-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10/E:(2,3)/rA:30cCCCCCCCCCOHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;;s2s3s7;s6s7;s9;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;/rC:;-4,3,0;-5,2,0;0,1,0;0,2,0;-1,2,0;-3,2,0;-4,2,0;-2,2,0;-2,3,0;.5,0,0;0,-.5,0;-.5,0,0;-3.5,3,0;-4.5,3,0;-4,3.5,0;-5,2.5,0;-5,1.5,0;-5.5,2,0;-.5,1,0;.5,1,0;0,2.5,0;.5,2,0;-1,2.5,0;-1,1.5,0;-3,1.5,0;-3,2.5,0;-4,1.5,0;-2,1.5,0;-1.567,3.25,0;

Duplicates ChEBI178394;ChEBI178396

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178394.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178394.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178394.sdf

Formula	C₉H₂₀O
MW	144.26
InChIKey	BIAVIOIDPRPYJK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.1
logP	2.5836
PSA	20.23
MR	46.5388
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.27868
PM7_Total_Energy_ev	-1671.92241
PM7_Electronic_Energy_ev	-9661.35397
PM7_Dipole_Debye	1.97792
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.364
PM7_LUMO_Energy_ev	2.956
PM7_COSMO_Area_square_ang	217.62
PM7_COSMO_Volue_cubic_ang	223.22
PM7_Electron_Affinity_ev	-2.956
PM7_Ionization_Energy_ev	10.364
PM7_Energy_Gap_ev	13.32
PM7_Global_Hardness_ev	6.66
PM7_Global_Softness_ev	0.15015015015015015
PM7_Chemical_Potential_ev	-3.704
PM7_Electronigativity_ev	3.704
PM7_Back_Donation_Energy_ev	-1.665
PM7_Electrophilicity_ev	1.0300012012012012
OPENEYE_Name	(4~{R})-2-methyloctan-4-ol
SMILES	CCCCC(CC(C)C)O
Canonical_SMILES	CCCC[C@H](CC(C)C)O
InChI	1/C9H20O/c1-4-5-6-9(10)7-8(2)3/h8-10H,4-7H2,1-3H3
InChI_3D	1S/C9H20O/c1-4-5-6-9(10)7-8(2)3/h8-10H,4-7H2,1-3H3/t9-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10/E:(2,3)/rA:30cCCCCCCCCCOHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;;s2s3s7;s6s7;s9;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;/rC:;-4,3,0;-5,2,0;0,1,0;0,2,0;-1,2,0;-3,2,0;-4,2,0;-2,2,0;-2,3,0;.5,0,0;0,-.5,0;-.5,0,0;-3.5,3,0;-4.5,3,0;-4,3.5,0;-5,2.5,0;-5,1.5,0;-5.5,2,0;-.5,1,0;.5,1,0;0,2.5,0;.5,2,0;-1,2.5,0;-1,1.5,0;-3,1.5,0;-3,2.5,0;-4,1.5,0;-2,1.5,0;-1.567,3.25,0;
Duplicates	ChEBI178394;ChEBI178396
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178394.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178394.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178394.sdf