CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16413 (5626)

Formula C₄H₆O₂

MW 86.09

InChIKey DLDJFQGPPSQZKI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 11

Rotat_Bonds 3

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 -0.69

logP -1.0256

PSA 40.46

MR 21.8276

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.98352

PM7_Total_Energy_ev -1161.16194

PM7_Electronic_Energy_ev -3837.13181

PM7_Dipole_Debye 0.01528

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -10.227

PM7_LUMO_Energy_ev 0.936

PM7_COSMO_Area_square_ang 130.77

PM7_COSMO_Volue_cubic_ang 109.89

PM7_Electron_Affinity_ev -0.936

PM7_Ionization_Energy_ev 10.227

PM7_Energy_Gap_ev 11.163

PM7_Global_Hardness_ev 5.5815

PM7_Global_Softness_ev 0.17916330735465377

PM7_Chemical_Potential_ev -4.6455

PM7_Electronigativity_ev 4.6455

PM7_Back_Donation_Energy_ev -1.395375

PM7_Electrophilicity_ev 1.9332321284600913

OPENEYE_Name but-2-yne-1,4-diol

SMILES C(#CCO)CO

Canonical_SMILES OCC#CCO

InChI 1/C4H6O2/c5-3-1-2-4-6/h5-6H,3-4H2

InChI_3D 1S/C4H6O2/c5-3-1-2-4-6/h5-6H,3-4H2

AuxInfo 1/0/N:1,2,3,4,5,6/E:(1,2)(3,4)(5,6)/rA:12nCCCCOOHHHHHH/rB:t1;s1;s2;s3;s4;s3;s3;s4;s4;s5;s6;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,0,0;-1,-.5,0;-1,.5,0;2,.5,0;2,-.5,0;-2.25,-.433,0;3.25,.433,0;

Duplicates ChEBI16413

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16413.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16413.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16413.sdf

Formula	C₄H₆O₂
MW	86.09
InChIKey	DLDJFQGPPSQZKI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	11
Rotat_Bonds	3
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	-0.69
logP	-1.0256
PSA	40.46
MR	21.8276
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.98352
PM7_Total_Energy_ev	-1161.16194
PM7_Electronic_Energy_ev	-3837.13181
PM7_Dipole_Debye	0.01528
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-10.227
PM7_LUMO_Energy_ev	0.936
PM7_COSMO_Area_square_ang	130.77
PM7_COSMO_Volue_cubic_ang	109.89
PM7_Electron_Affinity_ev	-0.936
PM7_Ionization_Energy_ev	10.227
PM7_Energy_Gap_ev	11.163
PM7_Global_Hardness_ev	5.5815
PM7_Global_Softness_ev	0.17916330735465377
PM7_Chemical_Potential_ev	-4.6455
PM7_Electronigativity_ev	4.6455
PM7_Back_Donation_Energy_ev	-1.395375
PM7_Electrophilicity_ev	1.9332321284600913
OPENEYE_Name	but-2-yne-1,4-diol
SMILES	C(#CCO)CO
Canonical_SMILES	OCC#CCO
InChI	1/C4H6O2/c5-3-1-2-4-6/h5-6H,3-4H2
InChI_3D	1S/C4H6O2/c5-3-1-2-4-6/h5-6H,3-4H2
AuxInfo	1/0/N:1,2,3,4,5,6/E:(1,2)(3,4)(5,6)/rA:12nCCCCOOHHHHHH/rB:t1;s1;s2;s3;s4;s3;s3;s4;s4;s5;s6;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,0,0;-1,-.5,0;-1,.5,0;2,.5,0;2,-.5,0;-2.25,-.433,0;3.25,.433,0;
Duplicates	ChEBI16413
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16413.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16413.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16413.sdf