CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12452 (10211)

Formula C₈H₁₈O

MW 130.23

InChIKey KBPLFHHGFOOTCA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 26

Rotat_Bonds 7

Unbranched_Chain 9

Chiral_Centers 0

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 2.8

logP 2.3392

PSA 20.23

MR 41.7318

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.80619

PM7_Total_Energy_ev -1521.83953

PM7_Electronic_Energy_ev -7826.08309

PM7_Dipole_Debye 1.89416

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.523

PM7_LUMO_Energy_ev 2.868

PM7_COSMO_Area_square_ang 207.5

PM7_COSMO_Volue_cubic_ang 199.82

PM7_Electron_Affinity_ev -2.868

PM7_Ionization_Energy_ev 10.523

PM7_Energy_Gap_ev 13.391

PM7_Global_Hardness_ev 6.6955

PM7_Global_Softness_ev 0.14935404376073483

PM7_Chemical_Potential_ev -3.8275

PM7_Electronigativity_ev 3.8275

PM7_Back_Donation_Energy_ev -1.673875

PM7_Electrophilicity_ev 1.0940001680232991

OPENEYE_Name octan-1-ol

SMILES CCCCCCCCO

Canonical_SMILES CCCCCCCCO

InChI 1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3

InChI_3D 1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9/rA:27nCCCCCCCCOHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;s8;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;/rC:;0,1,0;0,2,0;0,3,0;0,4,0;0,5,0;0,6,0;0,7,0;0,8,0;.5,0,0;0,-.5,0;-.5,0,0;-.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;-.433,8.25,0;

Duplicates DB12452

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12452.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12452.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12452.sdf

Formula	C₈H₁₈O
MW	130.23
InChIKey	KBPLFHHGFOOTCA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	26
Rotat_Bonds	7
Unbranched_Chain	9
Chiral_Centers	0
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	2.8
logP	2.3392
PSA	20.23
MR	41.7318
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.80619
PM7_Total_Energy_ev	-1521.83953
PM7_Electronic_Energy_ev	-7826.08309
PM7_Dipole_Debye	1.89416
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.523
PM7_LUMO_Energy_ev	2.868
PM7_COSMO_Area_square_ang	207.5
PM7_COSMO_Volue_cubic_ang	199.82
PM7_Electron_Affinity_ev	-2.868
PM7_Ionization_Energy_ev	10.523
PM7_Energy_Gap_ev	13.391
PM7_Global_Hardness_ev	6.6955
PM7_Global_Softness_ev	0.14935404376073483
PM7_Chemical_Potential_ev	-3.8275
PM7_Electronigativity_ev	3.8275
PM7_Back_Donation_Energy_ev	-1.673875
PM7_Electrophilicity_ev	1.0940001680232991
OPENEYE_Name	octan-1-ol
SMILES	CCCCCCCCO
Canonical_SMILES	CCCCCCCCO
InChI	1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3
InChI_3D	1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9/rA:27nCCCCCCCCOHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;s8;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;/rC:;0,1,0;0,2,0;0,3,0;0,4,0;0,5,0;0,6,0;0,7,0;0,8,0;.5,0,0;0,-.5,0;-.5,0,0;-.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;-.433,8.25,0;
Duplicates	DB12452
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12452.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12452.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12452.sdf