CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36595_t1 (11895)

Formula C₄H₄O₃

MW 100.07

InChIKey FNKQFBWKNIGIOS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 11

Number_Heavy_Atoms 7

Number_Rings 1

Number_Bonds 11

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.1

logP 0.6908

PSA 53.6

MR 22.754

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.17842

PM7_Total_Energy_ev -1429.62673

PM7_Electronic_Energy_ev -5186.92729

PM7_Dipole_Debye 2.30964

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -8.605

PM7_LUMO_Energy_ev 0.423

PM7_COSMO_Area_square_ang 120.21

PM7_COSMO_Volue_cubic_ang 105.64

PM7_Electron_Affinity_ev -0.423

PM7_Ionization_Energy_ev 8.605

PM7_Energy_Gap_ev 9.028

PM7_Global_Hardness_ev 4.514

PM7_Global_Softness_ev 0.22153300841825432

PM7_Chemical_Potential_ev -4.091

PM7_Electronigativity_ev 4.091

PM7_Back_Donation_Energy_ev -1.1285

PM7_Electrophilicity_ev 1.853819339831635

OPENEYE_Name furan-2,5-diol

SMILES c1(ccc(o1)O)O

Canonical_SMILES Oc1ccc(o1)O

InChI 1/C4H4O3/c5-3-1-2-4(6)7-3/h1-2,5-6H

InChI_3D 1S/C4H4O3/c5-3-1-2-4(6)7-3/h1-2,5-6H

AuxInfo 1/0/N:3,4,1,2,5,6,7/E:(1,2)(3,4)(5,6)/rA:11nCCCCOOOHHHH/rB:;d1;d2s3;s1;s2;s1s2;s3;s4;s5;s6;/rC:-.3065,.9518,0;1.3133,.9518,0;;1.0015,0,0;-1.2577,1.2604,0;2.2648,1.2595,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-1.6291,.9257,0;2.3694,1.7484,0;

Duplicates ChEBI36595_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36595_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36595_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36595_t1.sdf

Formula	C₄H₄O₃
MW	100.07
InChIKey	FNKQFBWKNIGIOS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	11
Number_Heavy_Atoms	7
Number_Rings	1
Number_Bonds	11
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.1
logP	0.6908
PSA	53.6
MR	22.754
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.17842
PM7_Total_Energy_ev	-1429.62673
PM7_Electronic_Energy_ev	-5186.92729
PM7_Dipole_Debye	2.30964
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-8.605
PM7_LUMO_Energy_ev	0.423
PM7_COSMO_Area_square_ang	120.21
PM7_COSMO_Volue_cubic_ang	105.64
PM7_Electron_Affinity_ev	-0.423
PM7_Ionization_Energy_ev	8.605
PM7_Energy_Gap_ev	9.028
PM7_Global_Hardness_ev	4.514
PM7_Global_Softness_ev	0.22153300841825432
PM7_Chemical_Potential_ev	-4.091
PM7_Electronigativity_ev	4.091
PM7_Back_Donation_Energy_ev	-1.1285
PM7_Electrophilicity_ev	1.853819339831635
OPENEYE_Name	furan-2,5-diol
SMILES	c1(ccc(o1)O)O
Canonical_SMILES	Oc1ccc(o1)O
InChI	1/C4H4O3/c5-3-1-2-4(6)7-3/h1-2,5-6H
InChI_3D	1S/C4H4O3/c5-3-1-2-4(6)7-3/h1-2,5-6H
AuxInfo	1/0/N:3,4,1,2,5,6,7/E:(1,2)(3,4)(5,6)/rA:11nCCCCOOOHHHH/rB:;d1;d2s3;s1;s2;s1s2;s3;s4;s5;s6;/rC:-.3065,.9518,0;1.3133,.9518,0;;1.0015,0,0;-1.2577,1.2604,0;2.2648,1.2595,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-1.6291,.9257,0;2.3694,1.7484,0;
Duplicates	ChEBI36595_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36595_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36595_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36595_t1.sdf