CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182375_s0 (97521)

Formula C₁₄H₁₄O₄

MW 246.26

InChIKey UDDKTZFKFIZQAW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.24

logP 1.5164

PSA 55.76

MR 66.3188

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.27363

PM7_Total_Energy_ev -3088.03953

PM7_Electronic_Energy_ev -19050.89921

PM7_Dipole_Debye 4.64679

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.485

PM7_LUMO_Energy_ev -0.824

PM7_COSMO_Area_square_ang 276.68

PM7_COSMO_Volue_cubic_ang 295.05

PM7_Electron_Affinity_ev 0.824

PM7_Ionization_Energy_ev 9.485

PM7_Energy_Gap_ev 8.661

PM7_Global_Hardness_ev 4.3305

PM7_Global_Softness_ev 0.23092021706500404

PM7_Chemical_Potential_ev -5.1545

PM7_Electronigativity_ev 5.1545

PM7_Back_Donation_Energy_ev -1.082625

PM7_Electrophilicity_ev 3.067644642650964

OPENEYE_Name (2~{R},3~{R})-3-hydroxy-4-methoxy-2-[(~{E})-styryl]-2,3-dihydropyran-6-one

SMILES c1ccc(cc1)C=CC2C(C(=CC(=O)O2)OC)O

Canonical_SMILES COC1=CC(=O)O[C@@H]([C@H]1O)/C=C/c1ccccc1

InChI 1/C14H14O4/c1-17-12-9-13(15)18-11(14(12)16)8-7-10-5-3-2-4-6-10/h2-9,11,14,16H,1H3

InChI_3D 1S/C14H14O4/c1-17-12-9-13(15)18-11(14(12)16)8-7-10-5-3-2-4-6-10/h2-9,11,14,16H,1H3/b8-7+/t11-,14-/m1/s1

AuxInfo 1/0/N:14,1,2,3,4,5,10,11,7,6,13,8,9,12,15,17,18,16/E:(3,4)(5,6)/rA:32cCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;s6;w10;s8;s11s12;;d9;s9s13;s12;s8s14;s1;s2;s3;s4;s5;s7;s10;s11;s12;s13;s14;s14;s14;s17;/rC:1.6142,6.0344,0;2.2562,5.2677,0;.6282,5.8675,0;1.9087,4.3244,0;.2807,4.9242,0;.9192,4.1479,0;-.8675,.4975,0;;-.8675,1.5027,0;.5734,3.2096,0;1.2132,2.441,0;.8675,.4975,0;.8675,1.5027,0;.866,-1.5,0;-1.735,2.0001,0;0,2.0104,0;2.5912,.7997,0;0,-1,0;1.787,6.5036,0;2.7488,5.3533,0;.3089,6.2522,0;2.2297,3.9411,0;-.2123,4.8408,0;-1.3001,.2469,0;.0807,3.1247,0;1.706,2.5259,0;1.0376,.0273,0;1.3597,1.4149,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;2.9122,.4164,0;

Duplicates ChEBI182375_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182375_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182375_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182375_s0.sdf

Formula	C₁₄H₁₄O₄
MW	246.26
InChIKey	UDDKTZFKFIZQAW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.24
logP	1.5164
PSA	55.76
MR	66.3188
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.27363
PM7_Total_Energy_ev	-3088.03953
PM7_Electronic_Energy_ev	-19050.89921
PM7_Dipole_Debye	4.64679
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.485
PM7_LUMO_Energy_ev	-0.824
PM7_COSMO_Area_square_ang	276.68
PM7_COSMO_Volue_cubic_ang	295.05
PM7_Electron_Affinity_ev	0.824
PM7_Ionization_Energy_ev	9.485
PM7_Energy_Gap_ev	8.661
PM7_Global_Hardness_ev	4.3305
PM7_Global_Softness_ev	0.23092021706500404
PM7_Chemical_Potential_ev	-5.1545
PM7_Electronigativity_ev	5.1545
PM7_Back_Donation_Energy_ev	-1.082625
PM7_Electrophilicity_ev	3.067644642650964
OPENEYE_Name	(2~{R},3~{R})-3-hydroxy-4-methoxy-2-[(~{E})-styryl]-2,3-dihydropyran-6-one
SMILES	c1ccc(cc1)C=CC2C(C(=CC(=O)O2)OC)O
Canonical_SMILES	COC1=CC(=O)O[C@@H]([C@H]1O)/C=C/c1ccccc1
InChI	1/C14H14O4/c1-17-12-9-13(15)18-11(14(12)16)8-7-10-5-3-2-4-6-10/h2-9,11,14,16H,1H3
InChI_3D	1S/C14H14O4/c1-17-12-9-13(15)18-11(14(12)16)8-7-10-5-3-2-4-6-10/h2-9,11,14,16H,1H3/b8-7+/t11-,14-/m1/s1
AuxInfo	1/0/N:14,1,2,3,4,5,10,11,7,6,13,8,9,12,15,17,18,16/E:(3,4)(5,6)/rA:32cCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;s6;w10;s8;s11s12;;d9;s9s13;s12;s8s14;s1;s2;s3;s4;s5;s7;s10;s11;s12;s13;s14;s14;s14;s17;/rC:1.6142,6.0344,0;2.2562,5.2677,0;.6282,5.8675,0;1.9087,4.3244,0;.2807,4.9242,0;.9192,4.1479,0;-.8675,.4975,0;;-.8675,1.5027,0;.5734,3.2096,0;1.2132,2.441,0;.8675,.4975,0;.8675,1.5027,0;.866,-1.5,0;-1.735,2.0001,0;0,2.0104,0;2.5912,.7997,0;0,-1,0;1.787,6.5036,0;2.7488,5.3533,0;.3089,6.2522,0;2.2297,3.9411,0;-.2123,4.8408,0;-1.3001,.2469,0;.0807,3.1247,0;1.706,2.5259,0;1.0376,.0273,0;1.3597,1.4149,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;2.9122,.4164,0;
Duplicates	ChEBI182375_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182375_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182375_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182375_s0.sdf