CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29629 (8741)

Formula C₁₄H₁₂O₄

MW 244.25

InChIKey DDJMTYQKHHPPOP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.51

logP 2.5298

PSA 70.67

MR 69.36

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.71814

PM7_Total_Energy_ev -3061.78935

PM7_Electronic_Energy_ev -17927.4604

PM7_Dipole_Debye 5.08174

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.073

PM7_LUMO_Energy_ev -1.245

PM7_COSMO_Area_square_ang 272.91

PM7_COSMO_Volue_cubic_ang 284.33

PM7_Electron_Affinity_ev 1.245

PM7_Ionization_Energy_ev 9.073

PM7_Energy_Gap_ev 7.828

PM7_Global_Hardness_ev 3.914

PM7_Global_Softness_ev 0.2554931016862545

PM7_Chemical_Potential_ev -5.159

PM7_Electronigativity_ev 5.159

PM7_Back_Donation_Energy_ev -0.9785

PM7_Electrophilicity_ev 3.4000103474706185

OPENEYE_Name 4-hydroxy-6-[(~{E})-2-(4-hydroxyphenyl)vinyl]-3-methyl-pyran-2-one

SMILES c1cc(ccc1C=Cc2cc(c(c(=O)o2)C)O)O

Canonical_SMILES Oc1ccc(cc1)/C=C/c1cc(O)c(c(=O)o1)C

InChI 1/C14H12O4/c1-9-13(16)8-12(18-14(9)17)7-4-10-2-5-11(15)6-3-10/h2-8,15-16H,1H3

InChI_3D 1S/C14H12O4/c1-9-13(16)8-12(18-14(9)17)7-4-10-2-5-11(15)6-3-10/h2-8,15-16H,1H3/b7-4+

AuxInfo 1/0/N:14,1,2,12,3,4,13,7,8,5,6,10,9,11,17,18,15,16/E:(2,3)(5,6)/rA:30nCCCCCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7d8;d7;s8;s5;s10w12;s8;d11;s10s11;s6;s9;s1;s2;s3;s4;s7;s12;s13;s14;s14;s14;s17;s18;/rC:-4.3302,1.49,0;-3.4671,2.9951,0;-5.2022,1.99,0;-4.3391,3.4951,0;-3.467,1.995,0;-5.2111,2.9951,0;-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;-2.5995,1.4976,0;-1.735,2.0001,0;1.7328,-.0038,0;1.735,2.0001,0;0,2.0104,0;-6.0786,3.4925,0;0,-1,0;-4.328,.99,0;-3.0345,3.2457,0;-5.6337,1.7374,0;-4.3391,3.9951,0;-1.3001,.2469,0;-2.5981,.9976,0;-1.7365,2.5001,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;-6.5108,3.2413,0;.433,-1.25,0;

Duplicates ChEBI29629

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29629.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29629.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29629.sdf

Formula	C₁₄H₁₂O₄
MW	244.25
InChIKey	DDJMTYQKHHPPOP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.51
logP	2.5298
PSA	70.67
MR	69.36
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.71814
PM7_Total_Energy_ev	-3061.78935
PM7_Electronic_Energy_ev	-17927.4604
PM7_Dipole_Debye	5.08174
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.073
PM7_LUMO_Energy_ev	-1.245
PM7_COSMO_Area_square_ang	272.91
PM7_COSMO_Volue_cubic_ang	284.33
PM7_Electron_Affinity_ev	1.245
PM7_Ionization_Energy_ev	9.073
PM7_Energy_Gap_ev	7.828
PM7_Global_Hardness_ev	3.914
PM7_Global_Softness_ev	0.2554931016862545
PM7_Chemical_Potential_ev	-5.159
PM7_Electronigativity_ev	5.159
PM7_Back_Donation_Energy_ev	-0.9785
PM7_Electrophilicity_ev	3.4000103474706185
OPENEYE_Name	4-hydroxy-6-[(~{E})-2-(4-hydroxyphenyl)vinyl]-3-methyl-pyran-2-one
SMILES	c1cc(ccc1C=Cc2cc(c(c(=O)o2)C)O)O
Canonical_SMILES	Oc1ccc(cc1)/C=C/c1cc(O)c(c(=O)o1)C
InChI	1/C14H12O4/c1-9-13(16)8-12(18-14(9)17)7-4-10-2-5-11(15)6-3-10/h2-8,15-16H,1H3
InChI_3D	1S/C14H12O4/c1-9-13(16)8-12(18-14(9)17)7-4-10-2-5-11(15)6-3-10/h2-8,15-16H,1H3/b7-4+
AuxInfo	1/0/N:14,1,2,12,3,4,13,7,8,5,6,10,9,11,17,18,15,16/E:(2,3)(5,6)/rA:30nCCCCCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7d8;d7;s8;s5;s10w12;s8;d11;s10s11;s6;s9;s1;s2;s3;s4;s7;s12;s13;s14;s14;s14;s17;s18;/rC:-4.3302,1.49,0;-3.4671,2.9951,0;-5.2022,1.99,0;-4.3391,3.4951,0;-3.467,1.995,0;-5.2111,2.9951,0;-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;-2.5995,1.4976,0;-1.735,2.0001,0;1.7328,-.0038,0;1.735,2.0001,0;0,2.0104,0;-6.0786,3.4925,0;0,-1,0;-4.328,.99,0;-3.0345,3.2457,0;-5.6337,1.7374,0;-4.3391,3.9951,0;-1.3001,.2469,0;-2.5981,.9976,0;-1.7365,2.5001,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;-6.5108,3.2413,0;.433,-1.25,0;
Duplicates	ChEBI29629
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29629.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29629.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29629.sdf