CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106470 (6825)

Formula C₁₇H₁₄O₃

MW 266.3

InChIKey VYBYUBBPKVODPS-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.94

logP 4.1329

PSA 46.53

MR 78.7678

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.36837

PM7_Total_Energy_ev -3161.6186

PM7_Electronic_Energy_ev -19403.87648

PM7_Dipole_Debye 2.63943

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.157

PM7_LUMO_Energy_ev -1.159

PM7_COSMO_Area_square_ang 310.75

PM7_COSMO_Volue_cubic_ang 326.7

PM7_Electron_Affinity_ev 1.159

PM7_Ionization_Energy_ev 9.157

PM7_Energy_Gap_ev 7.998

PM7_Global_Hardness_ev 3.999

PM7_Global_Softness_ev 0.25006251562890724

PM7_Chemical_Potential_ev -5.158

PM7_Electronigativity_ev 5.158

PM7_Back_Donation_Energy_ev -0.99975

PM7_Electrophilicity_ev 3.326452113028257

OPENEYE_Name (2~{E},4~{E})-5-(4-phenoxyphenyl)penta-2,4-dienoic acid

SMILES c1ccc(cc1)Oc2ccc(cc2)C=CC=CC(=O)O

Canonical_SMILES OC(=O)/C=C/C=C/c1ccc(cc1)Oc1ccccc1

InChI 1/C17H14O3/c18-17(19)9-5-4-6-14-10-12-16(13-11-14)20-15-7-2-1-3-8-15/h1-13H,(H,18,19)/f/h18H

InChI_3D 1S/C17H14O3/c18-17(19)9-5-4-6-14-10-12-16(13-11-14)20-15-7-2-1-3-8-15/h1-13H,(H,18,19)/b6-4+,9-5+

AuxInfo 1/1/N:1,2,3,14,15,13,6,7,16,4,5,8,9,10,11,12,17,18,19,20/E:(2,3)(7,8)(10,11)(12,13)(18,19)/F:1,2,3,14,15,13,6,7,16,4,5,8,9,10,11,12,17,19,18,20/E:(2,3)(7,8)(10,11)(12,13)/rA:34nCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;w13;s14;w15;s16;d17;s17;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s15;s16;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-1.7425,5.7681,0;-2.61,4.2656,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,5.2655,0;-1.7395,3.763,0;-2.6071,5.2656,0;0,2.0104,0;-.866,4.2604,0;-3.4731,5.7656,0;-4.3391,5.2656,0;-5.2052,5.7656,0;-6.0712,5.2656,0;-6.9372,5.7656,0;-6.9372,6.7656,0;-7.8032,5.2656,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7432,6.2681,0;-3.0434,4.0162,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4397,5.5168,0;-1.7409,3.263,0;-3.4731,6.2656,0;-4.3391,4.7656,0;-5.2052,6.2656,0;-6.0712,4.7656,0;-8.2362,5.5156,0;

Duplicates CHEMBL106470

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106470.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106470.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106470.sdf

Formula	C₁₇H₁₄O₃
MW	266.3
InChIKey	VYBYUBBPKVODPS-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.94
logP	4.1329
PSA	46.53
MR	78.7678
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.36837
PM7_Total_Energy_ev	-3161.6186
PM7_Electronic_Energy_ev	-19403.87648
PM7_Dipole_Debye	2.63943
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.157
PM7_LUMO_Energy_ev	-1.159
PM7_COSMO_Area_square_ang	310.75
PM7_COSMO_Volue_cubic_ang	326.7
PM7_Electron_Affinity_ev	1.159
PM7_Ionization_Energy_ev	9.157
PM7_Energy_Gap_ev	7.998
PM7_Global_Hardness_ev	3.999
PM7_Global_Softness_ev	0.25006251562890724
PM7_Chemical_Potential_ev	-5.158
PM7_Electronigativity_ev	5.158
PM7_Back_Donation_Energy_ev	-0.99975
PM7_Electrophilicity_ev	3.326452113028257
OPENEYE_Name	(2~{E},4~{E})-5-(4-phenoxyphenyl)penta-2,4-dienoic acid
SMILES	c1ccc(cc1)Oc2ccc(cc2)C=CC=CC(=O)O
Canonical_SMILES	OC(=O)/C=C/C=C/c1ccc(cc1)Oc1ccccc1
InChI	1/C17H14O3/c18-17(19)9-5-4-6-14-10-12-16(13-11-14)20-15-7-2-1-3-8-15/h1-13H,(H,18,19)/f/h18H
InChI_3D	1S/C17H14O3/c18-17(19)9-5-4-6-14-10-12-16(13-11-14)20-15-7-2-1-3-8-15/h1-13H,(H,18,19)/b6-4+,9-5+
AuxInfo	1/1/N:1,2,3,14,15,13,6,7,16,4,5,8,9,10,11,12,17,18,19,20/E:(2,3)(7,8)(10,11)(12,13)(18,19)/F:1,2,3,14,15,13,6,7,16,4,5,8,9,10,11,12,17,19,18,20/E:(2,3)(7,8)(10,11)(12,13)/rA:34nCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;w13;s14;w15;s16;d17;s17;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s15;s16;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-1.7425,5.7681,0;-2.61,4.2656,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,5.2655,0;-1.7395,3.763,0;-2.6071,5.2656,0;0,2.0104,0;-.866,4.2604,0;-3.4731,5.7656,0;-4.3391,5.2656,0;-5.2052,5.7656,0;-6.0712,5.2656,0;-6.9372,5.7656,0;-6.9372,6.7656,0;-7.8032,5.2656,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7432,6.2681,0;-3.0434,4.0162,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4397,5.5168,0;-1.7409,3.263,0;-3.4731,6.2656,0;-4.3391,4.7656,0;-5.2052,6.2656,0;-6.0712,4.7656,0;-8.2362,5.5156,0;
Duplicates	CHEMBL106470
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106470.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106470.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106470.sdf