CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29547 (8698)

Formula C₁₃H₁₀O₄

MW 230.22

InChIKey ORVQWHLMVLOZPX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 28

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 1.21

logP 2.2214

PSA 70.67

MR 64.394

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.37931

PM7_Total_Energy_ev -2911.78303

PM7_Electronic_Energy_ev -16170.8428

PM7_Dipole_Debye 3.45527

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.271

PM7_LUMO_Energy_ev -1.313

PM7_COSMO_Area_square_ang 256.52

PM7_COSMO_Volue_cubic_ang 263.57

PM7_Electron_Affinity_ev 1.313

PM7_Ionization_Energy_ev 9.271

PM7_Energy_Gap_ev 7.958

PM7_Global_Hardness_ev 3.979

PM7_Global_Softness_ev 0.25131942699170645

PM7_Chemical_Potential_ev -5.292

PM7_Electronigativity_ev 5.292

PM7_Back_Donation_Energy_ev -0.99475

PM7_Electrophilicity_ev 3.519133450615733

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

SMILES c1cc(ccc1C=Cc2cc(cc(=O)o2)O)O

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

InChI 1/C13H10O4/c14-10-4-1-9(2-5-10)3-6-12-7-11(15)8-13(16)17-12/h1-8,14-15H

InChI_3D 1S/C13H10O4/c14-10-4-1-9(2-5-10)3-6-12-7-11(15)8-13(16)17-12/h1-8,14-15H/b6-3+

AuxInfo 1/0/N:1,2,12,3,4,13,8,7,5,6,9,10,11,16,17,14,15/E:(1,2)(4,5)/rA:27nCCCCCCCCCCCCCOOOOHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;d7s8;d8;s7;s5;s10w12;d11;s10s11;s6;s9;s1;s2;s3;s4;s7;s8;s12;s13;s16;s17;/rC:2.6055,4.4976,0;3.4686,2.9925,0;3.4775,4.9976,0;4.3406,3.4925,0;2.6054,3.4976,0;4.3495,4.4976,0;-.8675,.4975,0;.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;1.7379,3.0001,0;1.735,2.0001,0;-1.735,2.0001,0;0,2.0104,0;5.217,4.9951,0;0,-1,0;2.1729,4.7483,0;3.4664,2.4925,0;3.4775,5.4976,0;4.7721,3.24,0;-1.3001,.2469,0;1.3001,.2469,0;1.3057,3.2514,0;2.1673,1.7489,0;5.2184,5.4951,0;.433,-1.25,0;

Duplicates ChEBI29547

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29547.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29547.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29547.sdf

Formula	C₁₃H₁₀O₄
MW	230.22
InChIKey	ORVQWHLMVLOZPX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	28
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	1.21
logP	2.2214
PSA	70.67
MR	64.394
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.37931
PM7_Total_Energy_ev	-2911.78303
PM7_Electronic_Energy_ev	-16170.8428
PM7_Dipole_Debye	3.45527
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.271
PM7_LUMO_Energy_ev	-1.313
PM7_COSMO_Area_square_ang	256.52
PM7_COSMO_Volue_cubic_ang	263.57
PM7_Electron_Affinity_ev	1.313
PM7_Ionization_Energy_ev	9.271
PM7_Energy_Gap_ev	7.958
PM7_Global_Hardness_ev	3.979
PM7_Global_Softness_ev	0.25131942699170645
PM7_Chemical_Potential_ev	-5.292
PM7_Electronigativity_ev	5.292
PM7_Back_Donation_Energy_ev	-0.99475
PM7_Electrophilicity_ev	3.519133450615733
OPENEYE_Name	4-hydroxy-6-[(~{E})-2-(4-hydroxyphenyl)vinyl]pyran-2-one
SMILES	c1cc(ccc1C=Cc2cc(cc(=O)o2)O)O
Canonical_SMILES	Oc1ccc(cc1)/C=C/c1cc(O)cc(=O)o1
InChI	1/C13H10O4/c14-10-4-1-9(2-5-10)3-6-12-7-11(15)8-13(16)17-12/h1-8,14-15H
InChI_3D	1S/C13H10O4/c14-10-4-1-9(2-5-10)3-6-12-7-11(15)8-13(16)17-12/h1-8,14-15H/b6-3+
AuxInfo	1/0/N:1,2,12,3,4,13,8,7,5,6,9,10,11,16,17,14,15/E:(1,2)(4,5)/rA:27nCCCCCCCCCCCCCOOOOHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;d7s8;d8;s7;s5;s10w12;d11;s10s11;s6;s9;s1;s2;s3;s4;s7;s8;s12;s13;s16;s17;/rC:2.6055,4.4976,0;3.4686,2.9925,0;3.4775,4.9976,0;4.3406,3.4925,0;2.6054,3.4976,0;4.3495,4.4976,0;-.8675,.4975,0;.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;1.7379,3.0001,0;1.735,2.0001,0;-1.735,2.0001,0;0,2.0104,0;5.217,4.9951,0;0,-1,0;2.1729,4.7483,0;3.4664,2.4925,0;3.4775,5.4976,0;4.7721,3.24,0;-1.3001,.2469,0;1.3001,.2469,0;1.3057,3.2514,0;2.1673,1.7489,0;5.2184,5.4951,0;.433,-1.25,0;
Duplicates	ChEBI29547
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29547.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29547.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29547.sdf