CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199640_t1 (2542624)

Formula C₁₅H₁₅NO₃

MW 257.29

InChIKey QWIJVKUPTQTPKF-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.22

logP 0.6097

PSA 73.32

MR 75.5037

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.70935

PM7_Total_Energy_ev -3115.58388

PM7_Electronic_Energy_ev -19773.50948

PM7_Dipole_Debye 2.34003

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.311

PM7_LUMO_Energy_ev -1.174

PM7_COSMO_Area_square_ang 290.23

PM7_COSMO_Volue_cubic_ang 309.77

PM7_Electron_Affinity_ev 1.174

PM7_Ionization_Energy_ev 8.311

PM7_Energy_Gap_ev 7.137

PM7_Global_Hardness_ev 3.5685

PM7_Global_Softness_ev 0.28022978842650975

PM7_Chemical_Potential_ev -4.7425

PM7_Electronigativity_ev 4.7425

PM7_Back_Donation_Energy_ev -0.892125

PM7_Electrophilicity_ev 3.151366995936668

OPENEYE_Name (2~{E},6~{Z})-6-[2-(3,4-dihydroxyphenyl)ethylidene]-2-ethylidene-pyridin-3-one

SMILES c1cc(c(cc1CC=c2ccc(=O)c(=CC)[nH]2)O)O

Canonical_SMILES C/C=c1/[nH]/c(=CCc2ccc(c(c2)O)O)/ccc1=O

InChI 1/C15H15NO3/c1-2-12-13(17)8-6-11(16-12)5-3-10-4-7-14(18)15(19)9-10/h2,4-9,16,18-19H,3H2,1H3

InChI_3D 1S/C15H15NO3/c1-2-12-13(17)8-6-11(16-12)5-3-10-4-7-14(18)15(19)9-10/h2,4-9,16,18-19H,3H2,1H3/b11-5-,12-2+

AuxInfo 1/0/N:14,15,12,1,13,4,2,3,5,6,10,11,8,7,9,16,18,17,19/rA:34nCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:d1;;d3;;s1d5;s2;s3;s5d7;s4;s8;s6;w10s12;;w11s14;s10s11;s7;d8;s9;s1;s2;s3;s4;s5;s12;s12;s13;s14;s14;s14;s15;s16;s17;s19;/rC:-3.4626,-.005,0;-4.325,-.5113,0;;-.8675,.4975,0;-4.3368,1.4938,0;-3.4641,.995,0;-5.1977,-.0126,0;.8675,.4975,0;-5.2081,.9925,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5995,1.4976,0;-1.735,2.0001,0;1.7379,3.0001,0;1.735,2.0001,0;0,2.0104,0;-6.06,-.5189,0;1.7328,-.0038,0;-6.0763,1.4887,0;-3.0285,-.2531,0;-4.322,-1.0113,0;0,-.5,0;-1.3001,.2469,0;-4.3375,1.9938,0;-2.8508,1.9299,0;-2.3483,1.0653,0;-1.7365,2.5001,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;2.1673,1.7489,0;0,2.5104,0;-6.0564,-1.0189,0;-6.5082,1.2368,0;

Duplicates CHEMBL5199640_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199640_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199640_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199640_t1.sdf

Formula	C₁₅H₁₅NO₃
MW	257.29
InChIKey	QWIJVKUPTQTPKF-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.22
logP	0.6097
PSA	73.32
MR	75.5037
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.70935
PM7_Total_Energy_ev	-3115.58388
PM7_Electronic_Energy_ev	-19773.50948
PM7_Dipole_Debye	2.34003
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.311
PM7_LUMO_Energy_ev	-1.174
PM7_COSMO_Area_square_ang	290.23
PM7_COSMO_Volue_cubic_ang	309.77
PM7_Electron_Affinity_ev	1.174
PM7_Ionization_Energy_ev	8.311
PM7_Energy_Gap_ev	7.137
PM7_Global_Hardness_ev	3.5685
PM7_Global_Softness_ev	0.28022978842650975
PM7_Chemical_Potential_ev	-4.7425
PM7_Electronigativity_ev	4.7425
PM7_Back_Donation_Energy_ev	-0.892125
PM7_Electrophilicity_ev	3.151366995936668
OPENEYE_Name	(2~{E},6~{Z})-6-[2-(3,4-dihydroxyphenyl)ethylidene]-2-ethylidene-pyridin-3-one
SMILES	c1cc(c(cc1CC=c2ccc(=O)c(=CC)[nH]2)O)O
Canonical_SMILES	C/C=c1/[nH]/c(=CCc2ccc(c(c2)O)O)/ccc1=O
InChI	1/C15H15NO3/c1-2-12-13(17)8-6-11(16-12)5-3-10-4-7-14(18)15(19)9-10/h2,4-9,16,18-19H,3H2,1H3
InChI_3D	1S/C15H15NO3/c1-2-12-13(17)8-6-11(16-12)5-3-10-4-7-14(18)15(19)9-10/h2,4-9,16,18-19H,3H2,1H3/b11-5-,12-2+
AuxInfo	1/0/N:14,15,12,1,13,4,2,3,5,6,10,11,8,7,9,16,18,17,19/rA:34nCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:d1;;d3;;s1d5;s2;s3;s5d7;s4;s8;s6;w10s12;;w11s14;s10s11;s7;d8;s9;s1;s2;s3;s4;s5;s12;s12;s13;s14;s14;s14;s15;s16;s17;s19;/rC:-3.4626,-.005,0;-4.325,-.5113,0;;-.8675,.4975,0;-4.3368,1.4938,0;-3.4641,.995,0;-5.1977,-.0126,0;.8675,.4975,0;-5.2081,.9925,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5995,1.4976,0;-1.735,2.0001,0;1.7379,3.0001,0;1.735,2.0001,0;0,2.0104,0;-6.06,-.5189,0;1.7328,-.0038,0;-6.0763,1.4887,0;-3.0285,-.2531,0;-4.322,-1.0113,0;0,-.5,0;-1.3001,.2469,0;-4.3375,1.9938,0;-2.8508,1.9299,0;-2.3483,1.0653,0;-1.7365,2.5001,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;2.1673,1.7489,0;0,2.5104,0;-6.0564,-1.0189,0;-6.5082,1.2368,0;
Duplicates	CHEMBL5199640_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199640_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199640_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199640_t1.sdf