CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17113 (6146)

Formula C₄H₁₀O₄

MW 122.12

InChIKey UNXHWFMMPAWVPI-UHFFFAOYNA-N

Entry_Date 2023-11-01

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 -179.89437

PM7_Total_Energy_ev -1807.46407

PM7_Electronic_Energy_ev -7656.79676

PM7_Dipole_Debye 4.21318

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.602

PM7_LUMO_Energy_ev 1.964

PM7_COSMO_Area_square_ang 152.2

PM7_COSMO_Volue_cubic_ang 145.94

PM7_Electron_Affinity_ev -1.964

PM7_Ionization_Energy_ev 10.602

PM7_Energy_Gap_ev 12.566

PM7_Global_Hardness_ev 6.283

PM7_Global_Softness_ev 0.15915963711602737

PM7_Chemical_Potential_ev -4.319

PM7_Electronigativity_ev 4.319

PM7_Back_Donation_Energy_ev -1.57075

PM7_Electrophilicity_ev 1.484462915804552

OPENEYE_Name (2~{S},3~{R})-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+

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 ChEBI17113;ChEBI42090;ChEBI48299_s0;ChEBI48300

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17113.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17113.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17113.sdf

Formula	C₄H₁₀O₄
MW	122.12
InChIKey	UNXHWFMMPAWVPI-UHFFFAOYNA-N
Entry_Date	2023-11-01
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	-179.89437
PM7_Total_Energy_ev	-1807.46407
PM7_Electronic_Energy_ev	-7656.79676
PM7_Dipole_Debye	4.21318
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.602
PM7_LUMO_Energy_ev	1.964
PM7_COSMO_Area_square_ang	152.2
PM7_COSMO_Volue_cubic_ang	145.94
PM7_Electron_Affinity_ev	-1.964
PM7_Ionization_Energy_ev	10.602
PM7_Energy_Gap_ev	12.566
PM7_Global_Hardness_ev	6.283
PM7_Global_Softness_ev	0.15915963711602737
PM7_Chemical_Potential_ev	-4.319
PM7_Electronigativity_ev	4.319
PM7_Back_Donation_Energy_ev	-1.57075
PM7_Electrophilicity_ev	1.484462915804552
OPENEYE_Name	(2~{S},3~{R})-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+
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	ChEBI17113;ChEBI42090;ChEBI48299_s0;ChEBI48300
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17113.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17113.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17113.sdf