CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04079 (4375)

Formula C₇H₁₆O₃

MW 148.2

InChIKey HXYCHJFUBNTKQR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 3

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.38

logP -0.1093

PSA 60.69

MR 39.2484

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -162.58991

PM7_Total_Energy_ev -1962.44029

PM7_Electronic_Energy_ev -10049.54749

PM7_Dipole_Debye 2.02255

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.527

PM7_LUMO_Energy_ev 2.125

PM7_COSMO_Area_square_ang 200.08

PM7_COSMO_Volue_cubic_ang 198.76

PM7_Electron_Affinity_ev -2.125

PM7_Ionization_Energy_ev 10.527

PM7_Energy_Gap_ev 12.652

PM7_Global_Hardness_ev 6.326

PM7_Global_Softness_ev 0.15807777426493835

PM7_Chemical_Potential_ev -4.201

PM7_Electronigativity_ev 4.201

PM7_Back_Donation_Energy_ev -1.5815

PM7_Electrophilicity_ev 1.3949099747075562

OPENEYE_Name (2~{R},3~{R})-heptane-1,2,3-triol

SMILES CCCCC(C(CO)O)O

Canonical_SMILES CCCC[C@H]([C@@H](CO)O)O

InChI 1/C7H16O3/c1-2-3-4-6(9)7(10)5-8/h6-10H,2-5H2,1H3

InChI_3D 1S/C7H16O3/c1-2-3-4-6(9)7(10)5-8/h6-10H,2-5H2,1H3/t6-,7-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10/rA:26cCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:s1;s2;s3;;s4;s5s6;s5;s6;s7;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s10;/rC:;0,1,0;0,2,0;0,3,0;0,6,0;0,4,0;0,5,0;0,7,0;-1,4,0;1,5,0;.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;-.5,6,0;.5,6,0;.5,4,0;-.5,5,0;-.433,7.25,0;-1.25,3.567,0;1.25,5.433,0;

Duplicates DB04079

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04079.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04079.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04079.sdf

Formula	C₇H₁₆O₃
MW	148.2
InChIKey	HXYCHJFUBNTKQR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	3
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.38
logP	-0.1093
PSA	60.69
MR	39.2484
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-162.58991
PM7_Total_Energy_ev	-1962.44029
PM7_Electronic_Energy_ev	-10049.54749
PM7_Dipole_Debye	2.02255
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.527
PM7_LUMO_Energy_ev	2.125
PM7_COSMO_Area_square_ang	200.08
PM7_COSMO_Volue_cubic_ang	198.76
PM7_Electron_Affinity_ev	-2.125
PM7_Ionization_Energy_ev	10.527
PM7_Energy_Gap_ev	12.652
PM7_Global_Hardness_ev	6.326
PM7_Global_Softness_ev	0.15807777426493835
PM7_Chemical_Potential_ev	-4.201
PM7_Electronigativity_ev	4.201
PM7_Back_Donation_Energy_ev	-1.5815
PM7_Electrophilicity_ev	1.3949099747075562
OPENEYE_Name	(2~{R},3~{R})-heptane-1,2,3-triol
SMILES	CCCCC(C(CO)O)O
Canonical_SMILES	CCCC[C@H]([C@@H](CO)O)O
InChI	1/C7H16O3/c1-2-3-4-6(9)7(10)5-8/h6-10H,2-5H2,1H3
InChI_3D	1S/C7H16O3/c1-2-3-4-6(9)7(10)5-8/h6-10H,2-5H2,1H3/t6-,7-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10/rA:26cCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:s1;s2;s3;;s4;s5s6;s5;s6;s7;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s10;/rC:;0,1,0;0,2,0;0,3,0;0,6,0;0,4,0;0,5,0;0,7,0;-1,4,0;1,5,0;.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;-.5,6,0;.5,6,0;.5,4,0;-.5,5,0;-.433,7.25,0;-1.25,3.567,0;1.25,5.433,0;
Duplicates	DB04079
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04079.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04079.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04079.sdf