CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03143 (3417)

Formula C₉H₂₀O

MW 144.26

InChIKey ZWRUINPWMLAQRD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 8

Unbranched_Chain 10

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 3.3

logP 2.7293

PSA 20.23

MR 46.5388

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.79708

PM7_Total_Energy_ev -1671.80013

PM7_Electronic_Energy_ev -9027.99483

PM7_Dipole_Debye 1.9321

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.525

PM7_LUMO_Energy_ev 2.867

PM7_COSMO_Area_square_ang 227.22

PM7_COSMO_Volue_cubic_ang 221.94

PM7_Electron_Affinity_ev -2.867

PM7_Ionization_Energy_ev 10.525

PM7_Energy_Gap_ev 13.392

PM7_Global_Hardness_ev 6.696

PM7_Global_Softness_ev 0.14934289127837516

PM7_Chemical_Potential_ev -3.829

PM7_Electronigativity_ev 3.829

PM7_Back_Donation_Energy_ev -1.674

PM7_Electrophilicity_ev 1.094776060334528

OPENEYE_Name nonan-1-ol

SMILES CCCCCCCCCO

Canonical_SMILES CCCCCCCCCO

InChI 1/C9H20O/c1-2-3-4-5-6-7-8-9-10/h10H,2-9H2,1H3

InChI_3D 1S/C9H20O/c1-2-3-4-5-6-7-8-9-10/h10H,2-9H2,1H3

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10/rA:30nCCCCCCCCCOHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;s8;s9;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;/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;0,9,0;.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;-.5,8,0;.5,8,0;-.433,9.25,0;

Duplicates DB03143

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03143.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03143.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03143.sdf

Formula	C₉H₂₀O
MW	144.26
InChIKey	ZWRUINPWMLAQRD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	8
Unbranched_Chain	10
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	3.3
logP	2.7293
PSA	20.23
MR	46.5388
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.79708
PM7_Total_Energy_ev	-1671.80013
PM7_Electronic_Energy_ev	-9027.99483
PM7_Dipole_Debye	1.9321
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.525
PM7_LUMO_Energy_ev	2.867
PM7_COSMO_Area_square_ang	227.22
PM7_COSMO_Volue_cubic_ang	221.94
PM7_Electron_Affinity_ev	-2.867
PM7_Ionization_Energy_ev	10.525
PM7_Energy_Gap_ev	13.392
PM7_Global_Hardness_ev	6.696
PM7_Global_Softness_ev	0.14934289127837516
PM7_Chemical_Potential_ev	-3.829
PM7_Electronigativity_ev	3.829
PM7_Back_Donation_Energy_ev	-1.674
PM7_Electrophilicity_ev	1.094776060334528
OPENEYE_Name	nonan-1-ol
SMILES	CCCCCCCCCO
Canonical_SMILES	CCCCCCCCCO
InChI	1/C9H20O/c1-2-3-4-5-6-7-8-9-10/h10H,2-9H2,1H3
InChI_3D	1S/C9H20O/c1-2-3-4-5-6-7-8-9-10/h10H,2-9H2,1H3
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10/rA:30nCCCCCCCCCOHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;s8;s9;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;/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;0,9,0;.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;-.5,8,0;.5,8,0;-.433,9.25,0;
Duplicates	DB03143
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03143.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03143.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03143.sdf