CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15586_s0 (12527)

Formula C₇H₆O₄

MW 154.12

InChIKey ZRWPUFFVAOMMNM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 18

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.35

logP -0.2979

PSA 55.76

MR 34.1188

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.96457

PM7_Total_Energy_ev -2120.24778

PM7_Electronic_Energy_ev -9932.84013

PM7_Dipole_Debye 4.50024

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.924

PM7_LUMO_Energy_ev -1.519

PM7_COSMO_Area_square_ang 163.8

PM7_COSMO_Volue_cubic_ang 161.43

PM7_Electron_Affinity_ev 1.519

PM7_Ionization_Energy_ev 9.924

PM7_Energy_Gap_ev 8.405

PM7_Global_Hardness_ev 4.2025

PM7_Global_Softness_ev 0.2379535990481856

PM7_Chemical_Potential_ev -5.7215

PM7_Electronigativity_ev 5.7215

PM7_Back_Donation_Energy_ev -1.050625

PM7_Electrophilicity_ev 3.89477242712671

OPENEYE_Name (4~{S})-4-hydroxy-4,6-dihydrofuro[3,2-c]pyran-2-one

SMILES C1=C2C(=CCOC2O)OC1=O

Canonical_SMILES O=C1OC2=CCO[C@@H](C2=C1)O

InChI 1/C7H6O4/c8-6-3-4-5(11-6)1-2-10-7(4)9/h1,3,7,9H,2H2

InChI_3D 1S/C7H6O4/c8-6-3-4-5(11-6)1-2-10-7(4)9/h1,3,7,9H,2H2/t7-/m0/s1

AuxInfo 1/0/N:2,6,1,3,4,5,7,8,11,10,9/rA:17cCCCCCCCOOOOHHHHHH/rB:;d1;d2s3;s1;s2;s3;d5;s4s5;s6s7;s7;s1;s2;s6;s6;s7;s11;/rC:2.6938,1.3168,0;.868,-.4979,0;1.736,1.0058,0;1.736,-.0013,0;3.2858,.5022,0;;.868,1.5137,0;4.2858,.5023,0;2.6938,-.3126,0;0,1.0058,0;.2237,2.2785,0;2.8483,1.7923,0;.8677,-.9979,0;-.1701,-.4702,0;-.4925,.0864,0;1.1901,1.8961,0;-.2685,2.1907,0;

Duplicates DB15586_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15586_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15586_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15586_s0.sdf

Formula	C₇H₆O₄
MW	154.12
InChIKey	ZRWPUFFVAOMMNM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	18
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.35
logP	-0.2979
PSA	55.76
MR	34.1188
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.96457
PM7_Total_Energy_ev	-2120.24778
PM7_Electronic_Energy_ev	-9932.84013
PM7_Dipole_Debye	4.50024
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.924
PM7_LUMO_Energy_ev	-1.519
PM7_COSMO_Area_square_ang	163.8
PM7_COSMO_Volue_cubic_ang	161.43
PM7_Electron_Affinity_ev	1.519
PM7_Ionization_Energy_ev	9.924
PM7_Energy_Gap_ev	8.405
PM7_Global_Hardness_ev	4.2025
PM7_Global_Softness_ev	0.2379535990481856
PM7_Chemical_Potential_ev	-5.7215
PM7_Electronigativity_ev	5.7215
PM7_Back_Donation_Energy_ev	-1.050625
PM7_Electrophilicity_ev	3.89477242712671
OPENEYE_Name	(4~{S})-4-hydroxy-4,6-dihydrofuro[3,2-c]pyran-2-one
SMILES	C1=C2C(=CCOC2O)OC1=O
Canonical_SMILES	O=C1OC2=CCO[C@@H](C2=C1)O
InChI	1/C7H6O4/c8-6-3-4-5(11-6)1-2-10-7(4)9/h1,3,7,9H,2H2
InChI_3D	1S/C7H6O4/c8-6-3-4-5(11-6)1-2-10-7(4)9/h1,3,7,9H,2H2/t7-/m0/s1
AuxInfo	1/0/N:2,6,1,3,4,5,7,8,11,10,9/rA:17cCCCCCCCOOOOHHHHHH/rB:;d1;d2s3;s1;s2;s3;d5;s4s5;s6s7;s7;s1;s2;s6;s6;s7;s11;/rC:2.6938,1.3168,0;.868,-.4979,0;1.736,1.0058,0;1.736,-.0013,0;3.2858,.5022,0;;.868,1.5137,0;4.2858,.5023,0;2.6938,-.3126,0;0,1.0058,0;.2237,2.2785,0;2.8483,1.7923,0;.8677,-.9979,0;-.1701,-.4702,0;-.4925,.0864,0;1.1901,1.8961,0;-.2685,2.1907,0;
Duplicates	DB15586_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15586_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15586_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15586_s0.sdf