CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198509_p0 (2541428)

Formula C₁₆H₁₄N₂O₃

MW 282.3

InChIKey YSOJOVOLYJOKBM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.22

logP 1.5365

PSA 52.82

MR 81.3505

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.89254

PM7_Total_Energy_ev -3410.02243

PM7_Electronic_Energy_ev -22473.45111

PM7_Dipole_Debye 3.75973

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.459

PM7_LUMO_Energy_ev -1.263

PM7_COSMO_Area_square_ang 307.63

PM7_COSMO_Volue_cubic_ang 325.78

PM7_Electron_Affinity_ev 1.263

PM7_Ionization_Energy_ev 8.459

PM7_Energy_Gap_ev 7.196

PM7_Global_Hardness_ev 3.598

PM7_Global_Softness_ev 0.27793218454697055

PM7_Chemical_Potential_ev -4.861

PM7_Electronigativity_ev 4.861

PM7_Back_Donation_Energy_ev -0.8995

PM7_Electrophilicity_ev 3.2836744024458033

OPENEYE_Name (2~{Z})-7-methoxy-2-[(4-methoxyphenyl)methylene]imidazo[1,2-a]pyridin-3-one

SMILES c1cc(ccc1C=C2C(=O)N3C=CC(=CC3=N2)OC)OC

Canonical_SMILES COc1ccc(cc1)/C=C/1N=c2n(C1=O)ccc(c2)OC

InChI 1/C16H14N2O3/c1-20-12-5-3-11(4-6-12)9-14-16(19)18-8-7-13(21-2)10-15(18)17-14/h3-10H,1-2H3

InChI_3D 1S/C16H14N2O3/c1-20-12-5-3-11(4-6-12)9-14-16(19)18-8-7-13(21-2)10-15(18)17-14/h3-10H,1-2H3/b14-9-

AuxInfo 1/0/N:15,16,1,2,3,4,7,9,14,8,5,6,10,11,12,13,17,18,19,20,21/E:(3,4)(5,6)/rA:35nCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;d7;s7d8;;s8;s11;s5w11;;;s11d12;s9s12s13;d13;s6s15;s10s16;s1;s2;s3;s4;s7;s8;s9;s14;s15;s15;s15;s16;s16;s16;/rC:5.7858,.3597,0;4.2832,1.2271,0;6.2883,1.2302,0;4.7857,2.0976,0;4.7857,.3625,0;5.7908,2.1036,0;;.868,-1.5037,0;.868,.5079,0;0,-1.0058,0;3.2858,-.5036,0;1.736,-1.0071,0;2.6938,.311,0;4.2858,-.5035,0;7.2908,2.9697,0;-.8639,-2.507,0;2.6938,-1.3184,0;1.736,0,0;3.0029,1.262,0;6.2908,2.9697,0;-.8653,-1.507,0;6.0352,-.0737,0;3.7832,1.2263,0;6.7883,1.2288,0;4.5344,2.5299,0;-.4337,.2487,0;.8677,-2.0037,0;.868,1.0079,0;4.5358,-.9365,0;7.2908,2.4697,0;7.2908,3.4697,0;7.7908,2.9698,0;-.3639,-2.5063,0;-1.3639,-2.5077,0;-.8632,-3.007,0;

Duplicates CHEMBL5198509_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198509_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198509_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198509_p0.sdf

Formula	C₁₆H₁₄N₂O₃
MW	282.3
InChIKey	YSOJOVOLYJOKBM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.22
logP	1.5365
PSA	52.82
MR	81.3505
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.89254
PM7_Total_Energy_ev	-3410.02243
PM7_Electronic_Energy_ev	-22473.45111
PM7_Dipole_Debye	3.75973
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.459
PM7_LUMO_Energy_ev	-1.263
PM7_COSMO_Area_square_ang	307.63
PM7_COSMO_Volue_cubic_ang	325.78
PM7_Electron_Affinity_ev	1.263
PM7_Ionization_Energy_ev	8.459
PM7_Energy_Gap_ev	7.196
PM7_Global_Hardness_ev	3.598
PM7_Global_Softness_ev	0.27793218454697055
PM7_Chemical_Potential_ev	-4.861
PM7_Electronigativity_ev	4.861
PM7_Back_Donation_Energy_ev	-0.8995
PM7_Electrophilicity_ev	3.2836744024458033
OPENEYE_Name	(2~{Z})-7-methoxy-2-[(4-methoxyphenyl)methylene]imidazo[1,2-a]pyridin-3-one
SMILES	c1cc(ccc1C=C2C(=O)N3C=CC(=CC3=N2)OC)OC
Canonical_SMILES	COc1ccc(cc1)/C=C/1N=c2n(C1=O)ccc(c2)OC
InChI	1/C16H14N2O3/c1-20-12-5-3-11(4-6-12)9-14-16(19)18-8-7-13(21-2)10-15(18)17-14/h3-10H,1-2H3
InChI_3D	1S/C16H14N2O3/c1-20-12-5-3-11(4-6-12)9-14-16(19)18-8-7-13(21-2)10-15(18)17-14/h3-10H,1-2H3/b14-9-
AuxInfo	1/0/N:15,16,1,2,3,4,7,9,14,8,5,6,10,11,12,13,17,18,19,20,21/E:(3,4)(5,6)/rA:35nCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;d7;s7d8;;s8;s11;s5w11;;;s11d12;s9s12s13;d13;s6s15;s10s16;s1;s2;s3;s4;s7;s8;s9;s14;s15;s15;s15;s16;s16;s16;/rC:5.7858,.3597,0;4.2832,1.2271,0;6.2883,1.2302,0;4.7857,2.0976,0;4.7857,.3625,0;5.7908,2.1036,0;;.868,-1.5037,0;.868,.5079,0;0,-1.0058,0;3.2858,-.5036,0;1.736,-1.0071,0;2.6938,.311,0;4.2858,-.5035,0;7.2908,2.9697,0;-.8639,-2.507,0;2.6938,-1.3184,0;1.736,0,0;3.0029,1.262,0;6.2908,2.9697,0;-.8653,-1.507,0;6.0352,-.0737,0;3.7832,1.2263,0;6.7883,1.2288,0;4.5344,2.5299,0;-.4337,.2487,0;.8677,-2.0037,0;.868,1.0079,0;4.5358,-.9365,0;7.2908,2.4697,0;7.2908,3.4697,0;7.7908,2.9698,0;-.3639,-2.5063,0;-1.3639,-2.5077,0;-.8632,-3.007,0;
Duplicates	CHEMBL5198509_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198509_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198509_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198509_p0.sdf