CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01955 (2197)

Formula C₄H₁₀O₂

MW 90.12

InChIKey WERYXYBDKMZEQL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 5

Unbranched_Chain 6

Chiral_Centers 0

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 -0.57

logP -0.2488

PSA 40.46

MR 23.6656

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.00812

PM7_Total_Energy_ev -1217.11329

PM7_Electronic_Energy_ev -4638.68503

PM7_Dipole_Debye 0.00077

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -10.634

PM7_LUMO_Energy_ev 2.594

PM7_COSMO_Area_square_ang 138.81

PM7_COSMO_Volue_cubic_ang 124

PM7_Electron_Affinity_ev -2.594

PM7_Ionization_Energy_ev 10.634

PM7_Energy_Gap_ev 13.228

PM7_Global_Hardness_ev 6.614

PM7_Global_Softness_ev 0.15119443604475355

PM7_Chemical_Potential_ev -4.02

PM7_Electronigativity_ev 4.02

PM7_Back_Donation_Energy_ev -1.6535

PM7_Electrophilicity_ev 1.2216812821288177

OPENEYE_Name butane-1,4-diol

SMILES C(CCO)CO

Canonical_SMILES OCCCCO

InChI 1/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H2

InChI_3D 1S/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H2

AuxInfo 1/0/N:1,2,3,4,5,6/E:(1,2)(3,4)(5,6)/rA:16nCCCCOOHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1,-.5,0;-1,.5,0;2,.5,0;2,-.5,0;-2.25,-.433,0;3.25,.433,0;

Duplicates DB01955

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01955.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01955.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01955.sdf

Formula	C₄H₁₀O₂
MW	90.12
InChIKey	WERYXYBDKMZEQL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	5
Unbranched_Chain	6
Chiral_Centers	0
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	-0.57
logP	-0.2488
PSA	40.46
MR	23.6656
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.00812
PM7_Total_Energy_ev	-1217.11329
PM7_Electronic_Energy_ev	-4638.68503
PM7_Dipole_Debye	0.00077
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-10.634
PM7_LUMO_Energy_ev	2.594
PM7_COSMO_Area_square_ang	138.81
PM7_COSMO_Volue_cubic_ang	124
PM7_Electron_Affinity_ev	-2.594
PM7_Ionization_Energy_ev	10.634
PM7_Energy_Gap_ev	13.228
PM7_Global_Hardness_ev	6.614
PM7_Global_Softness_ev	0.15119443604475355
PM7_Chemical_Potential_ev	-4.02
PM7_Electronigativity_ev	4.02
PM7_Back_Donation_Energy_ev	-1.6535
PM7_Electrophilicity_ev	1.2216812821288177
OPENEYE_Name	butane-1,4-diol
SMILES	C(CCO)CO
Canonical_SMILES	OCCCCO
InChI	1/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H2
InChI_3D	1S/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H2
AuxInfo	1/0/N:1,2,3,4,5,6/E:(1,2)(3,4)(5,6)/rA:16nCCCCOOHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1,-.5,0;-1,.5,0;2,.5,0;2,-.5,0;-2.25,-.433,0;3.25,.433,0;
Duplicates	DB01955
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01955.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01955.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01955.sdf