CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178398_s0 (94531)

Formula C₉H₂₀O

MW 144.26

InChIKey MWWKESKJRHQWEF-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 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 3.06

logP 2.5852

PSA 20.23

MR 46.5388

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.22225

PM7_Total_Energy_ev -1671.75341

PM7_Electronic_Energy_ev -9416.78343

PM7_Dipole_Debye 1.932

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.512

PM7_LUMO_Energy_ev 2.878

PM7_COSMO_Area_square_ang 220.98

PM7_COSMO_Volue_cubic_ang 221.75

PM7_Electron_Affinity_ev -2.878

PM7_Ionization_Energy_ev 10.512

PM7_Energy_Gap_ev 13.39

PM7_Global_Hardness_ev 6.695

PM7_Global_Softness_ev 0.14936519790888722

PM7_Chemical_Potential_ev -3.817

PM7_Electronigativity_ev 3.817

PM7_Back_Donation_Energy_ev -1.67375

PM7_Electrophilicity_ev 1.0880873039581778

OPENEYE_Name (4~{R})-4-methyloctan-1-ol

SMILES CCCCC(C)CCCO

Canonical_SMILES CCCC[C@H](CCCO)C

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

InChI_3D 1S/C9H20O/c1-3-4-6-9(2)7-5-8-10/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;s3;;s4;s5;s5;s2s6s7;s8;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;/rC:;-1,4,0;0,1,0;0,2,0;0,6,0;0,3,0;0,5,0;0,7,0;0,4,0;0,8,0;.5,0,0;0,-.5,0;-.5,0,0;-1,4.5,0;-1.5,4,0;-1,3.5,0;-.5,1,0;.5,1,0;.5,2,0;-.5,2,0;.5,6,0;-.5,6,0;.5,3,0;-.5,3,0;-.5,5,0;.5,5,0;.5,7,0;-.5,7,0;.5,4,0;.433,8.25,0;

Duplicates ChEBI178398_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178398_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178398_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178398_s0.sdf

Formula	C₉H₂₀O
MW	144.26
InChIKey	MWWKESKJRHQWEF-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	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	3.06
logP	2.5852
PSA	20.23
MR	46.5388
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.22225
PM7_Total_Energy_ev	-1671.75341
PM7_Electronic_Energy_ev	-9416.78343
PM7_Dipole_Debye	1.932
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.512
PM7_LUMO_Energy_ev	2.878
PM7_COSMO_Area_square_ang	220.98
PM7_COSMO_Volue_cubic_ang	221.75
PM7_Electron_Affinity_ev	-2.878
PM7_Ionization_Energy_ev	10.512
PM7_Energy_Gap_ev	13.39
PM7_Global_Hardness_ev	6.695
PM7_Global_Softness_ev	0.14936519790888722
PM7_Chemical_Potential_ev	-3.817
PM7_Electronigativity_ev	3.817
PM7_Back_Donation_Energy_ev	-1.67375
PM7_Electrophilicity_ev	1.0880873039581778
OPENEYE_Name	(4~{R})-4-methyloctan-1-ol
SMILES	CCCCC(C)CCCO
Canonical_SMILES	CCCC[C@H](CCCO)C
InChI	1/C9H20O/c1-3-4-6-9(2)7-5-8-10/h9-10H,3-8H2,1-2H3
InChI_3D	1S/C9H20O/c1-3-4-6-9(2)7-5-8-10/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;s3;;s4;s5;s5;s2s6s7;s8;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;/rC:;-1,4,0;0,1,0;0,2,0;0,6,0;0,3,0;0,5,0;0,7,0;0,4,0;0,8,0;.5,0,0;0,-.5,0;-.5,0,0;-1,4.5,0;-1.5,4,0;-1,3.5,0;-.5,1,0;.5,1,0;.5,2,0;-.5,2,0;.5,6,0;-.5,6,0;.5,3,0;-.5,3,0;-.5,5,0;.5,5,0;.5,7,0;-.5,7,0;.5,4,0;.433,8.25,0;
Duplicates	ChEBI178398_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178398_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178398_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178398_s0.sdf