CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195605_s0 (108631)

Formula C₉H₂₀O

MW 144.26

InChIKey IXUOEGRSQCCEHB-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 7

Unbranched_Chain 5

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 3.34

logP 2.7277

PSA 20.23

MR 46.5388

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.77825

PM7_Total_Energy_ev -1671.91572

PM7_Electronic_Energy_ev -9415.56065

PM7_Dipole_Debye 1.92071

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.42

PM7_LUMO_Energy_ev 2.934

PM7_COSMO_Area_square_ang 222.47

PM7_COSMO_Volue_cubic_ang 221.12

PM7_Electron_Affinity_ev -2.934

PM7_Ionization_Energy_ev 10.42

PM7_Energy_Gap_ev 13.354

PM7_Global_Hardness_ev 6.677

PM7_Global_Softness_ev 0.14976785981728322

PM7_Chemical_Potential_ev -3.743

PM7_Electronigativity_ev 3.743

PM7_Back_Donation_Energy_ev -1.66925

PM7_Electrophilicity_ev 1.0491275273326344

OPENEYE_Name (4~{R})-nonan-4-ol

SMILES CCCCCC(CCC)O

Canonical_SMILES CCCCC[C@@H](CCC)O

InChI 1/C9H20O/c1-3-5-6-8-9(10)7-4-2/h9-10H,3-8H2,1-2H3

InChI_3D 1S/C9H20O/c1-3-5-6-8-9(10)7-4-2/h9-10H,3-8H2,1-2H3/t9-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10/rA:30cCCCCCCCCCOHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s5;s4;s6;s7s8;s9;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;/rC:;0,8,0;0,1,0;0,7,0;0,2,0;0,3,0;0,6,0;0,4,0;0,5,0;-1,5,0;.5,0,0;0,-.5,0;-.5,0,0;.5,8,0;-.5,8,0;0,8.5,0;-.5,1,0;.5,1,0;-.5,7,0;.5,7,0;-.5,2,0;.5,2,0;-.5,3,0;.5,3,0;-.5,6,0;.5,6,0;-.5,4,0;.5,4,0;.5,5,0;-1.25,5.433,0;

Duplicates ChEBI195605_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195605_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195605_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195605_s0.sdf

Formula	C₉H₂₀O
MW	144.26
InChIKey	IXUOEGRSQCCEHB-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	7
Unbranched_Chain	5
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	3.34
logP	2.7277
PSA	20.23
MR	46.5388
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.77825
PM7_Total_Energy_ev	-1671.91572
PM7_Electronic_Energy_ev	-9415.56065
PM7_Dipole_Debye	1.92071
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.42
PM7_LUMO_Energy_ev	2.934
PM7_COSMO_Area_square_ang	222.47
PM7_COSMO_Volue_cubic_ang	221.12
PM7_Electron_Affinity_ev	-2.934
PM7_Ionization_Energy_ev	10.42
PM7_Energy_Gap_ev	13.354
PM7_Global_Hardness_ev	6.677
PM7_Global_Softness_ev	0.14976785981728322
PM7_Chemical_Potential_ev	-3.743
PM7_Electronigativity_ev	3.743
PM7_Back_Donation_Energy_ev	-1.66925
PM7_Electrophilicity_ev	1.0491275273326344
OPENEYE_Name	(4~{R})-nonan-4-ol
SMILES	CCCCCC(CCC)O
Canonical_SMILES	CCCCC[C@@H](CCC)O
InChI	1/C9H20O/c1-3-5-6-8-9(10)7-4-2/h9-10H,3-8H2,1-2H3
InChI_3D	1S/C9H20O/c1-3-5-6-8-9(10)7-4-2/h9-10H,3-8H2,1-2H3/t9-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10/rA:30cCCCCCCCCCOHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s5;s4;s6;s7s8;s9;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;/rC:;0,8,0;0,1,0;0,7,0;0,2,0;0,3,0;0,6,0;0,4,0;0,5,0;-1,5,0;.5,0,0;0,-.5,0;-.5,0,0;.5,8,0;-.5,8,0;0,8.5,0;-.5,1,0;.5,1,0;-.5,7,0;.5,7,0;-.5,2,0;.5,2,0;-.5,3,0;.5,3,0;-.5,6,0;.5,6,0;-.5,4,0;.5,4,0;.5,5,0;-1.25,5.433,0;
Duplicates	ChEBI195605_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195605_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195605_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195605_s0.sdf