CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10089 (4641)

Formula C₁₅H₁₄O₄

MW 258.27

InChIKey XLHIYUYCSMZCCC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.7

logP 2.8274

PSA 48.67

MR 73.332

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.49378

PM7_Total_Energy_ev -3210.82574

PM7_Electronic_Energy_ev -19436.16367

PM7_Dipole_Debye 5.7244

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.017

PM7_LUMO_Energy_ev -1.098

PM7_COSMO_Area_square_ang 295.82

PM7_COSMO_Volue_cubic_ang 306.41

PM7_Electron_Affinity_ev 1.098

PM7_Ionization_Energy_ev 9.017

PM7_Energy_Gap_ev 7.919

PM7_Global_Hardness_ev 3.9595

PM7_Global_Softness_ev 0.2525571410531633

PM7_Chemical_Potential_ev -5.0575

PM7_Electronigativity_ev 5.0575

PM7_Back_Donation_Energy_ev -0.989875

PM7_Electrophilicity_ev 3.229991949741129

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

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

Canonical_SMILES COc1ccc(cc1)/C=C/c1cc(OC)cc(=O)o1

InChI 1/C15H14O4/c1-17-12-6-3-11(4-7-12)5-8-13-9-14(18-2)10-15(16)19-13/h3-10H,1-2H3

InChI_3D 1S/C15H14O4/c1-17-12-6-3-11(4-7-12)5-8-13-9-14(18-2)10-15(16)19-13/h3-10H,1-2H3/b8-5+

AuxInfo 1/0/N:14,15,1,2,12,3,4,13,8,7,5,6,10,9,11,16,18,19,17/E:(3,4)(6,7)/rA:33nCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;d7s8;d8;s7;s5;s10w12;;;d11;s10s11;s6s14;s9s15;s1;s2;s3;s4;s7;s8;s12;s13;s14;s14;s14;s15;s15;s15;/rC:3.4686,2.9925,0;2.6055,4.4976,0;4.3406,3.4925,0;3.4775,4.9976,0;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;6.0815,4.4925,0;.866,-1.5,0;-1.735,2.0001,0;0,2.0104,0;5.217,4.9951,0;0,-1,0;3.4664,2.4925,0;2.1729,4.7483,0;4.7721,3.24,0;3.4775,5.4976,0;-1.3001,.2469,0;1.3001,.2469,0;1.3057,3.2514,0;2.1673,1.7489,0;5.8302,4.0603,0;6.3328,4.9248,0;6.5138,4.2413,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;

Duplicates ChEBI10089

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10089.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10089.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10089.sdf

Formula	C₁₅H₁₄O₄
MW	258.27
InChIKey	XLHIYUYCSMZCCC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.7
logP	2.8274
PSA	48.67
MR	73.332
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.49378
PM7_Total_Energy_ev	-3210.82574
PM7_Electronic_Energy_ev	-19436.16367
PM7_Dipole_Debye	5.7244
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.017
PM7_LUMO_Energy_ev	-1.098
PM7_COSMO_Area_square_ang	295.82
PM7_COSMO_Volue_cubic_ang	306.41
PM7_Electron_Affinity_ev	1.098
PM7_Ionization_Energy_ev	9.017
PM7_Energy_Gap_ev	7.919
PM7_Global_Hardness_ev	3.9595
PM7_Global_Softness_ev	0.2525571410531633
PM7_Chemical_Potential_ev	-5.0575
PM7_Electronigativity_ev	5.0575
PM7_Back_Donation_Energy_ev	-0.989875
PM7_Electrophilicity_ev	3.229991949741129
OPENEYE_Name	4-methoxy-6-[(~{E})-2-(4-methoxyphenyl)vinyl]pyran-2-one
SMILES	c1cc(ccc1C=Cc2cc(cc(=O)o2)OC)OC
Canonical_SMILES	COc1ccc(cc1)/C=C/c1cc(OC)cc(=O)o1
InChI	1/C15H14O4/c1-17-12-6-3-11(4-7-12)5-8-13-9-14(18-2)10-15(16)19-13/h3-10H,1-2H3
InChI_3D	1S/C15H14O4/c1-17-12-6-3-11(4-7-12)5-8-13-9-14(18-2)10-15(16)19-13/h3-10H,1-2H3/b8-5+
AuxInfo	1/0/N:14,15,1,2,12,3,4,13,8,7,5,6,10,9,11,16,18,19,17/E:(3,4)(6,7)/rA:33nCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;d7s8;d8;s7;s5;s10w12;;;d11;s10s11;s6s14;s9s15;s1;s2;s3;s4;s7;s8;s12;s13;s14;s14;s14;s15;s15;s15;/rC:3.4686,2.9925,0;2.6055,4.4976,0;4.3406,3.4925,0;3.4775,4.9976,0;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;6.0815,4.4925,0;.866,-1.5,0;-1.735,2.0001,0;0,2.0104,0;5.217,4.9951,0;0,-1,0;3.4664,2.4925,0;2.1729,4.7483,0;4.7721,3.24,0;3.4775,5.4976,0;-1.3001,.2469,0;1.3001,.2469,0;1.3057,3.2514,0;2.1673,1.7489,0;5.8302,4.0603,0;6.3328,4.9248,0;6.5138,4.2413,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;
Duplicates	ChEBI10089
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10089.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10089.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10089.sdf