CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185002_s0 (99685)

Formula C₇H₈O₄

MW 156.14

InChIKey RGJNMBKQOIRIMN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 20

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 2

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 -0.82

logP -0.218

PSA 55.76

MR 34.5928

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.37456

PM7_Total_Energy_ev -2148.25913

PM7_Electronic_Energy_ev -10455.65757

PM7_Dipole_Debye 3.88544

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.068

PM7_LUMO_Energy_ev -0.028

PM7_COSMO_Area_square_ang 166.98

PM7_COSMO_Volue_cubic_ang 167.28

PM7_Electron_Affinity_ev 0.028

PM7_Ionization_Energy_ev 10.068

PM7_Energy_Gap_ev 10.04

PM7_Global_Hardness_ev 5.02

PM7_Global_Softness_ev 0.199203187250996

PM7_Chemical_Potential_ev -5.048

PM7_Electronigativity_ev 5.048

PM7_Back_Donation_Energy_ev -1.255

PM7_Electrophilicity_ev 2.5380780876494025

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

SMILES C1=C2C(CC(=O)O2)C(OC1)O

Canonical_SMILES O[C@H]1OCC=C2[C@@H]1CC(=O)O2

InChI 1/C7H8O4/c8-6-3-4-5(11-6)1-2-10-7(4)9/h1,4,7,9H,2-3H2

InChI_3D 1S/C7H8O4/c8-6-3-4-5(11-6)1-2-10-7(4)9/h1,4,7,9H,2-3H2/t4-,7-/m0/s1

AuxInfo 1/0/N:1,4,5,6,2,3,7,8,11,10,9/rA:19cCCCCCCCOOOOHHHHHHHH/rB:d1;;s1;s3;s2s5;s6;d3;s2s3;s4s7;s7;s1;s4;s4;s5;s5;s6;s7;s11;/rC:.868,-.4979,0;1.736,-.0013,0;3.2858,.5022,0;;2.6938,1.3168,0;1.736,1.0058,0;.868,1.5137,0;4.2858,.5023,0;2.6938,-.3126,0;0,1.0058,0;.2237,2.2785,0;.8677,-.9979,0;-.1701,-.4702,0;-.4925,.0864,0;2.4905,1.7736,0;3.1268,1.5668,0;1.3023,.7571,0;1.1901,1.8961,0;-.2685,2.1907,0;

Duplicates ChEBI185002_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185002_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185002_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185002_s0.sdf

Formula	C₇H₈O₄
MW	156.14
InChIKey	RGJNMBKQOIRIMN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	20
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	2
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	-0.82
logP	-0.218
PSA	55.76
MR	34.5928
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.37456
PM7_Total_Energy_ev	-2148.25913
PM7_Electronic_Energy_ev	-10455.65757
PM7_Dipole_Debye	3.88544
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.068
PM7_LUMO_Energy_ev	-0.028
PM7_COSMO_Area_square_ang	166.98
PM7_COSMO_Volue_cubic_ang	167.28
PM7_Electron_Affinity_ev	0.028
PM7_Ionization_Energy_ev	10.068
PM7_Energy_Gap_ev	10.04
PM7_Global_Hardness_ev	5.02
PM7_Global_Softness_ev	0.199203187250996
PM7_Chemical_Potential_ev	-5.048
PM7_Electronigativity_ev	5.048
PM7_Back_Donation_Energy_ev	-1.255
PM7_Electrophilicity_ev	2.5380780876494025
OPENEYE_Name	(3~{a}~{S},4~{S})-4-hydroxy-3,3~{a},4,6-tetrahydrofuro[3,2-c]pyran-2-one
SMILES	C1=C2C(CC(=O)O2)C(OC1)O
Canonical_SMILES	O[C@H]1OCC=C2[C@@H]1CC(=O)O2
InChI	1/C7H8O4/c8-6-3-4-5(11-6)1-2-10-7(4)9/h1,4,7,9H,2-3H2
InChI_3D	1S/C7H8O4/c8-6-3-4-5(11-6)1-2-10-7(4)9/h1,4,7,9H,2-3H2/t4-,7-/m0/s1
AuxInfo	1/0/N:1,4,5,6,2,3,7,8,11,10,9/rA:19cCCCCCCCOOOOHHHHHHHH/rB:d1;;s1;s3;s2s5;s6;d3;s2s3;s4s7;s7;s1;s4;s4;s5;s5;s6;s7;s11;/rC:.868,-.4979,0;1.736,-.0013,0;3.2858,.5022,0;;2.6938,1.3168,0;1.736,1.0058,0;.868,1.5137,0;4.2858,.5023,0;2.6938,-.3126,0;0,1.0058,0;.2237,2.2785,0;.8677,-.9979,0;-.1701,-.4702,0;-.4925,.0864,0;2.4905,1.7736,0;3.1268,1.5668,0;1.3023,.7571,0;1.1901,1.8961,0;-.2685,2.1907,0;
Duplicates	ChEBI185002_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185002_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185002_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185002_s0.sdf