CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188930_t1 (103207)

Formula C₅H₆O₃

MW 114.1

InChIKey CZCDNYCVQVYXRG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 14

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 -0.24

logP 0.9992

PSA 53.6

MR 27.72

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.96487

PM7_Total_Energy_ev -1579.83251

PM7_Electronic_Energy_ev -6362.96285

PM7_Dipole_Debye 2.97634

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.629

PM7_LUMO_Energy_ev 0.42

PM7_COSMO_Area_square_ang 139.42

PM7_COSMO_Volue_cubic_ang 127.77

PM7_Electron_Affinity_ev -0.42

PM7_Ionization_Energy_ev 8.629

PM7_Energy_Gap_ev 9.049

PM7_Global_Hardness_ev 4.5245

PM7_Global_Softness_ev 0.22101889711570338

PM7_Chemical_Potential_ev -4.1045

PM7_Electronigativity_ev 4.1045

PM7_Back_Donation_Energy_ev -1.131125

PM7_Electrophilicity_ev 1.861743866725605

OPENEYE_Name 5-methylfuran-2,4-diol

SMILES c1c(c(oc1O)C)O

Canonical_SMILES Oc1oc(c(c1)O)C

InChI 1/C5H6O3/c1-3-4(6)2-5(7)8-3/h2,6-7H,1H3

InChI_3D 1S/C5H6O3/c1-3-4(6)2-5(7)8-3/h2,6-7H,1H3

AuxInfo 1/0/N:5,1,4,2,3,8,6,7/rA:14nCCCCCOOOHHHHHH/rB:s1;d1;d2;s4;s3;s3s4;s2;s1;s5;s5;s5;s6;s8;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;-1.2577,1.2604,0;.5008,1.5426,0;1.5883,-.8097,0;-.2944,-.4041,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;-1.6291,.9257,0;2.0856,-.7581,0;

Duplicates ChEBI188930_t1;ChEBI188931_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188930_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188930_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188930_t1.sdf

Formula	C₅H₆O₃
MW	114.1
InChIKey	CZCDNYCVQVYXRG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	14
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	-0.24
logP	0.9992
PSA	53.6
MR	27.72
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.96487
PM7_Total_Energy_ev	-1579.83251
PM7_Electronic_Energy_ev	-6362.96285
PM7_Dipole_Debye	2.97634
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.629
PM7_LUMO_Energy_ev	0.42
PM7_COSMO_Area_square_ang	139.42
PM7_COSMO_Volue_cubic_ang	127.77
PM7_Electron_Affinity_ev	-0.42
PM7_Ionization_Energy_ev	8.629
PM7_Energy_Gap_ev	9.049
PM7_Global_Hardness_ev	4.5245
PM7_Global_Softness_ev	0.22101889711570338
PM7_Chemical_Potential_ev	-4.1045
PM7_Electronigativity_ev	4.1045
PM7_Back_Donation_Energy_ev	-1.131125
PM7_Electrophilicity_ev	1.861743866725605
OPENEYE_Name	5-methylfuran-2,4-diol
SMILES	c1c(c(oc1O)C)O
Canonical_SMILES	Oc1oc(c(c1)O)C
InChI	1/C5H6O3/c1-3-4(6)2-5(7)8-3/h2,6-7H,1H3
InChI_3D	1S/C5H6O3/c1-3-4(6)2-5(7)8-3/h2,6-7H,1H3
AuxInfo	1/0/N:5,1,4,2,3,8,6,7/rA:14nCCCCCOOOHHHHHH/rB:s1;d1;d2;s4;s3;s3s4;s2;s1;s5;s5;s5;s6;s8;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;-1.2577,1.2604,0;.5008,1.5426,0;1.5883,-.8097,0;-.2944,-.4041,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;-1.6291,.9257,0;2.0856,-.7581,0;
Duplicates	ChEBI188930_t1;ChEBI188931_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188930_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188930_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188930_t1.sdf