CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102914_t0 (3024)

Formula C₁₉H₁₆O₂

MW 276.33

InChIKey UXLWOYFDJVFCBR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.52

logP 3.9415

PSA 34.14

MR 85.773

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.33958

PM7_Total_Energy_ev -3138.85022

PM7_Electronic_Energy_ev -20463.83047

PM7_Dipole_Debye 0.44952

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.61

PM7_LUMO_Energy_ev -0.874

PM7_COSMO_Area_square_ang 332.5

PM7_COSMO_Volue_cubic_ang 353.91

PM7_Electron_Affinity_ev 0.874

PM7_Ionization_Energy_ev 9.61

PM7_Energy_Gap_ev 8.736

PM7_Global_Hardness_ev 4.368

PM7_Global_Softness_ev 0.22893772893772893

PM7_Chemical_Potential_ev -5.242

PM7_Electronigativity_ev 5.242

PM7_Back_Donation_Energy_ev -1.092

PM7_Electrophilicity_ev 3.145440018315018

OPENEYE_Name (1~{E},6~{E})-1,7-diphenylhepta-1,6-diene-3,5-dione

SMILES c1ccc(cc1)C=CC(=O)CC(=O)C=Cc2ccccc2

Canonical_SMILES O=C(CC(=O)/C=C/c1ccccc1)/C=C/c1ccccc1

InChI 1/C19H16O2/c20-18(13-11-16-7-3-1-4-8-16)15-19(21)14-12-17-9-5-2-6-10-17/h1-14H,15H2

InChI_3D 1S/C19H16O2/c20-18(13-11-16-7-3-1-4-8-16)15-19(21)14-12-17-9-5-2-6-10-17/h1-14H,15H2/b13-11+,14-12+

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,13,14,15,16,19,11,12,17,18,20,21/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)(18,19)(20,21)/rA:37nCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;s12;w13;w14;s15;s16;s17s18;d17;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s15;s16;s19;s19;/rC:;-3.4641,10.0208,0;-.8675,.4975,0;.8675,.4975,0;-2.5966,9.5233,0;-4.3316,9.5233,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5966,8.5181,0;-4.3316,8.5181,0;0,2.0104,0;-3.4641,8.0104,0;0,3.0104,0;-3.4641,7.0104,0;-.866,3.5104,0;-2.5981,6.5104,0;-.866,4.5104,0;-2.5981,5.5104,0;-1.7321,5.0104,0;0,5.0104,0;-3.4641,5.0104,0;0,-.5,0;-3.4641,10.5208,0;-1.3001,.2469,0;1.3001,.2469,0;-2.164,9.7739,0;-4.7643,9.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1629,8.2694,0;-4.7654,8.2694,0;.433,3.2604,0;-3.8971,6.7604,0;-1.299,3.2604,0;-2.1651,6.7604,0;-1.9821,4.5774,0;-1.4821,5.4434,0;

Duplicates CHEMBL102914_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102914_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102914_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102914_t0.sdf

Formula	C₁₉H₁₆O₂
MW	276.33
InChIKey	UXLWOYFDJVFCBR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.52
logP	3.9415
PSA	34.14
MR	85.773
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.33958
PM7_Total_Energy_ev	-3138.85022
PM7_Electronic_Energy_ev	-20463.83047
PM7_Dipole_Debye	0.44952
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.61
PM7_LUMO_Energy_ev	-0.874
PM7_COSMO_Area_square_ang	332.5
PM7_COSMO_Volue_cubic_ang	353.91
PM7_Electron_Affinity_ev	0.874
PM7_Ionization_Energy_ev	9.61
PM7_Energy_Gap_ev	8.736
PM7_Global_Hardness_ev	4.368
PM7_Global_Softness_ev	0.22893772893772893
PM7_Chemical_Potential_ev	-5.242
PM7_Electronigativity_ev	5.242
PM7_Back_Donation_Energy_ev	-1.092
PM7_Electrophilicity_ev	3.145440018315018
OPENEYE_Name	(1~{E},6~{E})-1,7-diphenylhepta-1,6-diene-3,5-dione
SMILES	c1ccc(cc1)C=CC(=O)CC(=O)C=Cc2ccccc2
Canonical_SMILES	O=C(CC(=O)/C=C/c1ccccc1)/C=C/c1ccccc1
InChI	1/C19H16O2/c20-18(13-11-16-7-3-1-4-8-16)15-19(21)14-12-17-9-5-2-6-10-17/h1-14H,15H2
InChI_3D	1S/C19H16O2/c20-18(13-11-16-7-3-1-4-8-16)15-19(21)14-12-17-9-5-2-6-10-17/h1-14H,15H2/b13-11+,14-12+
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,13,14,15,16,19,11,12,17,18,20,21/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)(18,19)(20,21)/rA:37nCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;s12;w13;w14;s15;s16;s17s18;d17;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s15;s16;s19;s19;/rC:;-3.4641,10.0208,0;-.8675,.4975,0;.8675,.4975,0;-2.5966,9.5233,0;-4.3316,9.5233,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5966,8.5181,0;-4.3316,8.5181,0;0,2.0104,0;-3.4641,8.0104,0;0,3.0104,0;-3.4641,7.0104,0;-.866,3.5104,0;-2.5981,6.5104,0;-.866,4.5104,0;-2.5981,5.5104,0;-1.7321,5.0104,0;0,5.0104,0;-3.4641,5.0104,0;0,-.5,0;-3.4641,10.5208,0;-1.3001,.2469,0;1.3001,.2469,0;-2.164,9.7739,0;-4.7643,9.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1629,8.2694,0;-4.7654,8.2694,0;.433,3.2604,0;-3.8971,6.7604,0;-1.299,3.2604,0;-2.1651,6.7604,0;-1.9821,4.5774,0;-1.4821,5.4434,0;
Duplicates	CHEMBL102914_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102914_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102914_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102914_t0.sdf