CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14183 (11844)

Formula C₁₀H₁₈O

MW 154.25

InChIKey GLZPCOQZEFWAFX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 5

Unbranched_Chain 3

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 1.34

logP 2.6714

PSA 20.23

MR 50.3978

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.82343

PM7_Total_Energy_ev -1766.52125

PM7_Electronic_Energy_ev -10180.18534

PM7_Dipole_Debye 2.24699

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.116

PM7_LUMO_Energy_ev 1.151

PM7_COSMO_Area_square_ang 217.69

PM7_COSMO_Volue_cubic_ang 233.13

PM7_Electron_Affinity_ev -1.151

PM7_Ionization_Energy_ev 9.116

PM7_Energy_Gap_ev 10.267

PM7_Global_Hardness_ev 5.1335

PM7_Global_Softness_ev 0.19479887016655303

PM7_Chemical_Potential_ev -3.9825

PM7_Electronigativity_ev 3.9825

PM7_Back_Donation_Energy_ev -1.283375

PM7_Electrophilicity_ev 1.54478486899776

OPENEYE_Name (2~{E})-3,7-dimethylocta-2,6-dien-1-ol

SMILES C(=C(C)C)CCC(=CCO)C

Canonical_SMILES OC/C=C(/CCC=C(C)C)C

InChI 1/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3

InChI_3D 1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7+

AuxInfo 1/0/N:5,6,7,8,1,10,2,9,3,4,11/E:(1,2)/rA:29nCCCCCCCCCCOHHHHHHHHHHHHHHHHHH/rB:;d1;w2;s3;s3;s4;s1;s2;s4s8;s9;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;/rC:;-1,3.4641,0;-.5,-.866,0;-1.5,2.5981,0;0,-1.7321,0;-1.5,-.866,0;-2.5,2.5981,0;-.5,.866,0;0,3.4641,0;-1,1.7321,0;1,3.4641,0;.5,0,0;-1.25,3.8971,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-2.5,3.0981,0;-2.5,2.0981,0;-3,2.5981,0;-.067,1.116,0;-.933,.616,0;0,2.9641,0;0,3.9641,0;-1.433,1.4821,0;-.567,1.9821,0;1.25,3.0311,0;

Duplicates DB14183

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14183.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14183.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14183.sdf

Formula	C₁₀H₁₈O
MW	154.25
InChIKey	GLZPCOQZEFWAFX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	5
Unbranched_Chain	3
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	1.34
logP	2.6714
PSA	20.23
MR	50.3978
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.82343
PM7_Total_Energy_ev	-1766.52125
PM7_Electronic_Energy_ev	-10180.18534
PM7_Dipole_Debye	2.24699
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.116
PM7_LUMO_Energy_ev	1.151
PM7_COSMO_Area_square_ang	217.69
PM7_COSMO_Volue_cubic_ang	233.13
PM7_Electron_Affinity_ev	-1.151
PM7_Ionization_Energy_ev	9.116
PM7_Energy_Gap_ev	10.267
PM7_Global_Hardness_ev	5.1335
PM7_Global_Softness_ev	0.19479887016655303
PM7_Chemical_Potential_ev	-3.9825
PM7_Electronigativity_ev	3.9825
PM7_Back_Donation_Energy_ev	-1.283375
PM7_Electrophilicity_ev	1.54478486899776
OPENEYE_Name	(2~{E})-3,7-dimethylocta-2,6-dien-1-ol
SMILES	C(=C(C)C)CCC(=CCO)C
Canonical_SMILES	OC/C=C(/CCC=C(C)C)C
InChI	1/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3
InChI_3D	1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7+
AuxInfo	1/0/N:5,6,7,8,1,10,2,9,3,4,11/E:(1,2)/rA:29nCCCCCCCCCCOHHHHHHHHHHHHHHHHHH/rB:;d1;w2;s3;s3;s4;s1;s2;s4s8;s9;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;/rC:;-1,3.4641,0;-.5,-.866,0;-1.5,2.5981,0;0,-1.7321,0;-1.5,-.866,0;-2.5,2.5981,0;-.5,.866,0;0,3.4641,0;-1,1.7321,0;1,3.4641,0;.5,0,0;-1.25,3.8971,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-2.5,3.0981,0;-2.5,2.0981,0;-3,2.5981,0;-.067,1.116,0;-.933,.616,0;0,2.9641,0;0,3.9641,0;-1.433,1.4821,0;-.567,1.9821,0;1.25,3.0311,0;
Duplicates	DB14183
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14183.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14183.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14183.sdf