CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02202 (2457)

Formula C₄H₁₀O₂

MW 90.12

InChIKey PUPZLCDOIYMWBV-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 4

Unbranched_Chain 3

Chiral_Centers 1

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 -0.19

logP -0.2504

PSA 40.46

MR 23.6656

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.02328

PM7_Total_Energy_ev -1217.28616

PM7_Electronic_Energy_ev -4778.78933

PM7_Dipole_Debye 2.41621

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.457

PM7_LUMO_Energy_ev 2.776

PM7_COSMO_Area_square_ang 135.82

PM7_COSMO_Volue_cubic_ang 124.06

PM7_Electron_Affinity_ev -2.776

PM7_Ionization_Energy_ev 10.457

PM7_Energy_Gap_ev 13.233

PM7_Global_Hardness_ev 6.6165

PM7_Global_Softness_ev 0.15113730824454016

PM7_Chemical_Potential_ev -3.8405

PM7_Electronigativity_ev 3.8405

PM7_Back_Donation_Energy_ev -1.654125

PM7_Electrophilicity_ev 1.1145953487493387

OPENEYE_Name (3~{S})-butane-1,3-diol

SMILES CC(CCO)O

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

InChI 1/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3

InChI_3D 1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3/t4-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6/rA:16cCCCCOOHHHHHHHHHH/rB:;s2;s1s2;s3;s4;s1;s1;s1;s2;s2;s3;s3;s4;s5;s6;/rC:;0,2,0;0,3,0;0,1,0;0,4,0;-1,1,0;.5,0,0;0,-.5,0;-.5,0,0;.5,2,0;-.5,2,0;-.5,3,0;.5,3,0;.5,1,0;-.433,4.25,0;-1.25,.567,0;

Duplicates DB02202;DB14110_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02202.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02202.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02202.sdf

Formula	C₄H₁₀O₂
MW	90.12
InChIKey	PUPZLCDOIYMWBV-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	4
Unbranched_Chain	3
Chiral_Centers	1
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	-0.19
logP	-0.2504
PSA	40.46
MR	23.6656
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.02328
PM7_Total_Energy_ev	-1217.28616
PM7_Electronic_Energy_ev	-4778.78933
PM7_Dipole_Debye	2.41621
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.457
PM7_LUMO_Energy_ev	2.776
PM7_COSMO_Area_square_ang	135.82
PM7_COSMO_Volue_cubic_ang	124.06
PM7_Electron_Affinity_ev	-2.776
PM7_Ionization_Energy_ev	10.457
PM7_Energy_Gap_ev	13.233
PM7_Global_Hardness_ev	6.6165
PM7_Global_Softness_ev	0.15113730824454016
PM7_Chemical_Potential_ev	-3.8405
PM7_Electronigativity_ev	3.8405
PM7_Back_Donation_Energy_ev	-1.654125
PM7_Electrophilicity_ev	1.1145953487493387
OPENEYE_Name	(3~{S})-butane-1,3-diol
SMILES	CC(CCO)O
Canonical_SMILES	OCC[C@@H](O)C
InChI	1/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3
InChI_3D	1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3/t4-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6/rA:16cCCCCOOHHHHHHHHHH/rB:;s2;s1s2;s3;s4;s1;s1;s1;s2;s2;s3;s3;s4;s5;s6;/rC:;0,2,0;0,3,0;0,1,0;0,4,0;-1,1,0;.5,0,0;0,-.5,0;-.5,0,0;.5,2,0;-.5,2,0;-.5,3,0;.5,3,0;.5,1,0;-.433,4.25,0;-1.25,.567,0;
Duplicates	DB02202;DB14110_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02202.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02202.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02202.sdf