CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16812 (5918)

Formula C₄H₁₀O₂

MW 90.12

InChIKey OWBTYPJTUOEWEK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.26

logP -0.252

PSA 40.46

MR 23.6656

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.31079

PM7_Total_Energy_ev -1217.25315

PM7_Electronic_Energy_ev -4920.22921

PM7_Dipole_Debye 2.31887

PM7_Point_Group C2

PM7_HOMO_Energy_ev -10.379

PM7_LUMO_Energy_ev 2.788

PM7_COSMO_Area_square_ang 132.54

PM7_COSMO_Volue_cubic_ang 123.93

PM7_Electron_Affinity_ev -2.788

PM7_Ionization_Energy_ev 10.379

PM7_Energy_Gap_ev 13.167

PM7_Global_Hardness_ev 6.5835

PM7_Global_Softness_ev 0.151894888736994

PM7_Chemical_Potential_ev -3.7955

PM7_Electronigativity_ev 3.7955

PM7_Back_Donation_Energy_ev -1.645875

PM7_Electrophilicity_ev 1.0940852320194425

OPENEYE_Name (2~{S},3~{S})-butane-2,3-diol

SMILES CC(C(C)O)O

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

InChI 1/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3

InChI_3D 1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6/E:(1,2)(3,4)(5,6)/rA:16cCCCCOOHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s1;s1;s1;s2;s2;s2;s3;s4;s5;s6;/rC:;0,3,0;0,1,0;0,2,0;-1,1,0;1,2,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,3,0;.5,3,0;0,3.5,0;.5,1,0;-.5,2,0;-1.25,.567,0;1.25,2.433,0;

Duplicates ChEBI16812;ChEBI16982;ChEBI62064_s0;ChEBI75460

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16812.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16812.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16812.sdf

Formula	C₄H₁₀O₂
MW	90.12
InChIKey	OWBTYPJTUOEWEK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.26
logP	-0.252
PSA	40.46
MR	23.6656
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.31079
PM7_Total_Energy_ev	-1217.25315
PM7_Electronic_Energy_ev	-4920.22921
PM7_Dipole_Debye	2.31887
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-10.379
PM7_LUMO_Energy_ev	2.788
PM7_COSMO_Area_square_ang	132.54
PM7_COSMO_Volue_cubic_ang	123.93
PM7_Electron_Affinity_ev	-2.788
PM7_Ionization_Energy_ev	10.379
PM7_Energy_Gap_ev	13.167
PM7_Global_Hardness_ev	6.5835
PM7_Global_Softness_ev	0.151894888736994
PM7_Chemical_Potential_ev	-3.7955
PM7_Electronigativity_ev	3.7955
PM7_Back_Donation_Energy_ev	-1.645875
PM7_Electrophilicity_ev	1.0940852320194425
OPENEYE_Name	(2~{S},3~{S})-butane-2,3-diol
SMILES	CC(C(C)O)O
Canonical_SMILES	C[C@@H]([C@@H](O)C)O
InChI	1/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3
InChI_3D	1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6/E:(1,2)(3,4)(5,6)/rA:16cCCCCOOHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s1;s1;s1;s2;s2;s2;s3;s4;s5;s6;/rC:;0,3,0;0,1,0;0,2,0;-1,1,0;1,2,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,3,0;.5,3,0;0,3.5,0;.5,1,0;-.5,2,0;-1.25,.567,0;1.25,2.433,0;
Duplicates	ChEBI16812;ChEBI16982;ChEBI62064_s0;ChEBI75460
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16812.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16812.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16812.sdf