CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184477 (99189)

Formula C₇H₁₀O₃

MW 142.15

InChIKey ULVSURGNEAHOBK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.35

logP 0.2405

PSA 46.53

MR 35.6218

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.62254

PM7_Total_Energy_ev -1880.46179

PM7_Electronic_Energy_ev -8980.24549

PM7_Dipole_Debye 3.90527

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.853

PM7_LUMO_Energy_ev -0.115

PM7_COSMO_Area_square_ang 175.78

PM7_COSMO_Volue_cubic_ang 172.04

PM7_Electron_Affinity_ev 0.115

PM7_Ionization_Energy_ev 9.853

PM7_Energy_Gap_ev 9.738

PM7_Global_Hardness_ev 4.869

PM7_Global_Softness_ev 0.20538098172109262

PM7_Chemical_Potential_ev -4.984

PM7_Electronigativity_ev 4.984

PM7_Back_Donation_Energy_ev -1.21725

PM7_Electrophilicity_ev 2.5508580817416306

OPENEYE_Name (2~{R})-2-(hydroxymethyl)-6-methyl-2,3-dihydropyran-4-one

SMILES C1=C(OC(CC1=O)CO)C

Canonical_SMILES OC[C@H]1CC(=O)C=C(O1)C

InChI 1/C7H10O3/c1-5-2-6(9)3-7(4-8)10-5/h2,7-8H,3-4H2,1H3

InChI_3D 1S/C7H10O3/c1-5-2-6(9)3-7(4-8)10-5/h2,7-8H,3-4H2,1H3/t7-/m1/s1

AuxInfo 1/0/N:6,1,4,7,2,3,5,10,8,9/rA:20cCCCCCCCOOOHHHHHHHHHH/rB:d1;s1;s3;s4;s2;s5;d3;s2s5;s7;s1;s4;s4;s5;s6;s6;s6;s7;s7;s10;/rC:-.8675,.4975,0;-.8675,1.5027,0;;.8675,.4975,0;.8675,1.5027,0;-2.3856,2.3732,0;1.4725,3.1448,0;0,-1,0;0,2.0104,0;1.8182,4.0831,0;-1.3001,.2469,0;1.36,.5838,0;1.0376,.0273,0;1.3597,1.4149,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;1.0033,3.3177,0;1.9417,2.9719,0;1.4983,4.4674,0;

Duplicates ChEBI184477

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184477.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184477.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184477.sdf

Formula	C₇H₁₀O₃
MW	142.15
InChIKey	ULVSURGNEAHOBK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.35
logP	0.2405
PSA	46.53
MR	35.6218
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.62254
PM7_Total_Energy_ev	-1880.46179
PM7_Electronic_Energy_ev	-8980.24549
PM7_Dipole_Debye	3.90527
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.853
PM7_LUMO_Energy_ev	-0.115
PM7_COSMO_Area_square_ang	175.78
PM7_COSMO_Volue_cubic_ang	172.04
PM7_Electron_Affinity_ev	0.115
PM7_Ionization_Energy_ev	9.853
PM7_Energy_Gap_ev	9.738
PM7_Global_Hardness_ev	4.869
PM7_Global_Softness_ev	0.20538098172109262
PM7_Chemical_Potential_ev	-4.984
PM7_Electronigativity_ev	4.984
PM7_Back_Donation_Energy_ev	-1.21725
PM7_Electrophilicity_ev	2.5508580817416306
OPENEYE_Name	(2~{R})-2-(hydroxymethyl)-6-methyl-2,3-dihydropyran-4-one
SMILES	C1=C(OC(CC1=O)CO)C
Canonical_SMILES	OC[C@H]1CC(=O)C=C(O1)C
InChI	1/C7H10O3/c1-5-2-6(9)3-7(4-8)10-5/h2,7-8H,3-4H2,1H3
InChI_3D	1S/C7H10O3/c1-5-2-6(9)3-7(4-8)10-5/h2,7-8H,3-4H2,1H3/t7-/m1/s1
AuxInfo	1/0/N:6,1,4,7,2,3,5,10,8,9/rA:20cCCCCCCCOOOHHHHHHHHHH/rB:d1;s1;s3;s4;s2;s5;d3;s2s5;s7;s1;s4;s4;s5;s6;s6;s6;s7;s7;s10;/rC:-.8675,.4975,0;-.8675,1.5027,0;;.8675,.4975,0;.8675,1.5027,0;-2.3856,2.3732,0;1.4725,3.1448,0;0,-1,0;0,2.0104,0;1.8182,4.0831,0;-1.3001,.2469,0;1.36,.5838,0;1.0376,.0273,0;1.3597,1.4149,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;1.0033,3.3177,0;1.9417,2.9719,0;1.4983,4.4674,0;
Duplicates	ChEBI184477
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184477.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184477.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184477.sdf