CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03278 (3555)

Formula C₄H₁₀O₄

MW 122.12

InChIKey UNXHWFMMPAWVPI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.93

logP -2.3072

PSA 80.92

MR 25.9892

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -181.9582

PM7_Total_Energy_ev -1807.55959

PM7_Electronic_Energy_ev -7665.12826

PM7_Dipole_Debye 2.28871

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.548

PM7_LUMO_Energy_ev 1.937

PM7_COSMO_Area_square_ang 152.7

PM7_COSMO_Volue_cubic_ang 146.41

PM7_Electron_Affinity_ev -1.937

PM7_Ionization_Energy_ev 10.548

PM7_Energy_Gap_ev 12.485

PM7_Global_Hardness_ev 6.2425

PM7_Global_Softness_ev 0.16019223067681218

PM7_Chemical_Potential_ev -4.3055

PM7_Electronigativity_ev 4.3055

PM7_Back_Donation_Energy_ev -1.560625

PM7_Electrophilicity_ev 1.4847681417701242

OPENEYE_Name (2~{S},3~{S})-butane-1,2,3,4-tetrol

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

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

InChI 1/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2

InChI_3D 1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8/E:(1,2)(3,4)(5,6)(7,8)/rA:18cCCCCOOOOHHHHHHHHHH/rB:;s1;s2s3;s1;s2;s3;s4;s1;s1;s2;s2;s3;s4;s5;s6;s7;s8;/rC:;3,0,0;1,0,0;2,0,0;-1,0,0;4,0,0;1,1,0;2,-1,0;0,-.5,0;0,.5,0;3,.5,0;3,-.5,0;1,-.5,0;2,.5,0;-1.25,-.433,0;4.25,.433,0;.567,1.25,0;2.433,-1.25,0;

Duplicates DB03278;DB04481

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03278.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03278.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03278.sdf

Formula	C₄H₁₀O₄
MW	122.12
InChIKey	UNXHWFMMPAWVPI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.93
logP	-2.3072
PSA	80.92
MR	25.9892
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-181.9582
PM7_Total_Energy_ev	-1807.55959
PM7_Electronic_Energy_ev	-7665.12826
PM7_Dipole_Debye	2.28871
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.548
PM7_LUMO_Energy_ev	1.937
PM7_COSMO_Area_square_ang	152.7
PM7_COSMO_Volue_cubic_ang	146.41
PM7_Electron_Affinity_ev	-1.937
PM7_Ionization_Energy_ev	10.548
PM7_Energy_Gap_ev	12.485
PM7_Global_Hardness_ev	6.2425
PM7_Global_Softness_ev	0.16019223067681218
PM7_Chemical_Potential_ev	-4.3055
PM7_Electronigativity_ev	4.3055
PM7_Back_Donation_Energy_ev	-1.560625
PM7_Electrophilicity_ev	1.4847681417701242
OPENEYE_Name	(2~{S},3~{S})-butane-1,2,3,4-tetrol
SMILES	C(C(C(CO)O)O)O
Canonical_SMILES	OC[C@@H]([C@H](CO)O)O
InChI	1/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2
InChI_3D	1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8/E:(1,2)(3,4)(5,6)(7,8)/rA:18cCCCCOOOOHHHHHHHHHH/rB:;s1;s2s3;s1;s2;s3;s4;s1;s1;s2;s2;s3;s4;s5;s6;s7;s8;/rC:;3,0,0;1,0,0;2,0,0;-1,0,0;4,0,0;1,1,0;2,-1,0;0,-.5,0;0,.5,0;3,.5,0;3,-.5,0;1,-.5,0;2,.5,0;-1.25,-.433,0;4.25,.433,0;.567,1.25,0;2.433,-1.25,0;
Duplicates	DB03278;DB04481
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03278.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03278.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03278.sdf