CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01881 (2117)

Formula C₆H₁₄O₃

MW 134.17

InChIKey OMXLSJPESIOAGG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 6

Unbranched_Chain 2

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 -0.44

logP -0.4994

PSA 60.69

MR 34.4794

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -163.91085

PM7_Total_Energy_ev -1812.66254

PM7_Electronic_Energy_ev -9140.0698

PM7_Dipole_Debye 2.19555

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.016

PM7_LUMO_Energy_ev 2.459

PM7_COSMO_Area_square_ang 172.02

PM7_COSMO_Volue_cubic_ang 177.75

PM7_Electron_Affinity_ev -2.459

PM7_Ionization_Energy_ev 10.016

PM7_Energy_Gap_ev 12.475

PM7_Global_Hardness_ev 6.2375

PM7_Global_Softness_ev 0.16032064128256512

PM7_Chemical_Potential_ev -3.7785

PM7_Electronigativity_ev 3.7785

PM7_Back_Donation_Energy_ev -1.559375

PM7_Electrophilicity_ev 1.144453887775551

OPENEYE_Name (2~{S},4~{S})-2-methylpentane-1,2,4-triol

SMILES CC(CC(C)(CO)O)O

Canonical_SMILES OC[C@](C[C@@H](O)C)(O)C

InChI 1/C6H14O3/c1-5(8)3-6(2,9)4-7/h5,7-9H,3-4H2,1-2H3

InChI_3D 1S/C6H14O3/c1-5(8)3-6(2,9)4-7/h5,7-9H,3-4H2,1-2H3/t5-,6-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9/rA:23cCCCCCCOOOHHHHHHHHHHHHHH/rB:;;;s1s3;s2s3s4;s4;s5;s6;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s7;s8;s9;/rC:;3,1,0;2,0,0;4,0,0;1,0,0;3,0,0;5,0,0;1,1,0;3,-1,0;0,-.5,0;0,.5,0;-.5,0,0;2.5,1,0;3.5,1,0;3,1.5,0;2,-.5,0;2,.5,0;4,-.5,0;4,.5,0;1,-.5,0;5.25,-.433,0;.567,1.25,0;2.567,-1.25,0;

Duplicates DB01881

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01881.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01881.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01881.sdf

Formula	C₆H₁₄O₃
MW	134.17
InChIKey	OMXLSJPESIOAGG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	6
Unbranched_Chain	2
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	-0.44
logP	-0.4994
PSA	60.69
MR	34.4794
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-163.91085
PM7_Total_Energy_ev	-1812.66254
PM7_Electronic_Energy_ev	-9140.0698
PM7_Dipole_Debye	2.19555
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.016
PM7_LUMO_Energy_ev	2.459
PM7_COSMO_Area_square_ang	172.02
PM7_COSMO_Volue_cubic_ang	177.75
PM7_Electron_Affinity_ev	-2.459
PM7_Ionization_Energy_ev	10.016
PM7_Energy_Gap_ev	12.475
PM7_Global_Hardness_ev	6.2375
PM7_Global_Softness_ev	0.16032064128256512
PM7_Chemical_Potential_ev	-3.7785
PM7_Electronigativity_ev	3.7785
PM7_Back_Donation_Energy_ev	-1.559375
PM7_Electrophilicity_ev	1.144453887775551
OPENEYE_Name	(2~{S},4~{S})-2-methylpentane-1,2,4-triol
SMILES	CC(CC(C)(CO)O)O
Canonical_SMILES	OC[C@](C[C@@H](O)C)(O)C
InChI	1/C6H14O3/c1-5(8)3-6(2,9)4-7/h5,7-9H,3-4H2,1-2H3
InChI_3D	1S/C6H14O3/c1-5(8)3-6(2,9)4-7/h5,7-9H,3-4H2,1-2H3/t5-,6-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9/rA:23cCCCCCCOOOHHHHHHHHHHHHHH/rB:;;;s1s3;s2s3s4;s4;s5;s6;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s7;s8;s9;/rC:;3,1,0;2,0,0;4,0,0;1,0,0;3,0,0;5,0,0;1,1,0;3,-1,0;0,-.5,0;0,.5,0;-.5,0,0;2.5,1,0;3.5,1,0;3,1.5,0;2,-.5,0;2,.5,0;4,-.5,0;4,.5,0;1,-.5,0;5.25,-.433,0;.567,1.25,0;2.567,-1.25,0;
Duplicates	DB01881
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01881.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01881.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01881.sdf