CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191870_p7 (2534211)

Formula C₁₅H₁₃N₂O

MW 237.28

InChIKey JFMPTNICJGNUMB-JEWFVTQANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 31

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.52

logP 1.7648

PSA 37.27

MR 72.6177

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 197.71377

PM7_Total_Energy_ev -2677.63549

PM7_Electronic_Energy_ev -17455.60908

PM7_Dipole_Debye 5.28712

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -12.942

PM7_LUMO_Energy_ev -5.472

PM7_COSMO_Area_square_ang 269.81

PM7_COSMO_Volue_cubic_ang 288.71

PM7_Electron_Affinity_ev 5.472

PM7_Ionization_Energy_ev 12.942

PM7_Energy_Gap_ev 7.47

PM7_Global_Hardness_ev 3.735

PM7_Global_Softness_ev 0.2677376171352075

PM7_Chemical_Potential_ev -9.207

PM7_Electronigativity_ev 9.207

PM7_Back_Donation_Energy_ev -0.93375

PM7_Electrophilicity_ev 11.347904819277108

OPENEYE_Name (2~{Z})-2-benzylidene-6-methyl-imidazo[1,2-a]pyridin-1-ium-3-one

SMILES c1ccc(cc1)C=C2C(=O)N3C=C(C=CC3=[NH+]2)C

Canonical_SMILES Cc1ccc2n(c1)c(=O)/c(=C/c1ccccc1)/[nH]2

InChI 1/C15H12N2O/c1-11-7-8-14-16-13(15(18)17(14)10-11)9-12-5-3-2-4-6-12/h2-10H,1H3/p+1/fC15H13N2O/h16H/q+1

InChI_3D 1S/C15H13N2O/c1-11-7-8-14-16-13(15(18)17(14)10-11)9-12-5-3-2-4-6-12/h2-10,16H,1H3/b13-9-

AuxInfo 1/1/N:15,1,2,3,4,5,7,8,14,9,10,6,11,12,13,16,17,18/E:(3,4)(5,6)/F:m/E:m/rA:31nCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s7d9;;s8;s11;s6w11;s10;s11d12;s9s12s13;d13;s1;s2;s3;s4;s5;s7;s8;s9;s14;s15;s15;s15;s16;/rC:5.7908,2.1036,0;4.7908,2.1065,0;6.2934,1.2391,0;4.2883,1.2359,0;5.7909,.3685,0;4.7857,.3625,0;;.868,.5079,0;.868,-1.5037,0;0,-1.0058,0;3.2858,-.5036,0;1.736,0,0;2.6938,-1.3184,0;4.2858,-.5035,0;-.8653,-1.507,0;2.6938,.311,0;1.736,-1.0071,0;3.0028,-2.2695,0;6.0408,2.5367,0;4.5414,2.5398,0;6.7934,1.2398,0;3.7883,1.2374,0;6.0422,-.0638,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;4.5358,-.9365,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;-1.298,-1.7576,0;2.8483,.7865,0;

Duplicates CHEMBL5191870_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191870_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191870_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191870_p7.sdf

Formula	C₁₅H₁₃N₂O
MW	237.28
InChIKey	JFMPTNICJGNUMB-JEWFVTQANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	31
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.52
logP	1.7648
PSA	37.27
MR	72.6177
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	197.71377
PM7_Total_Energy_ev	-2677.63549
PM7_Electronic_Energy_ev	-17455.60908
PM7_Dipole_Debye	5.28712
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-12.942
PM7_LUMO_Energy_ev	-5.472
PM7_COSMO_Area_square_ang	269.81
PM7_COSMO_Volue_cubic_ang	288.71
PM7_Electron_Affinity_ev	5.472
PM7_Ionization_Energy_ev	12.942
PM7_Energy_Gap_ev	7.47
PM7_Global_Hardness_ev	3.735
PM7_Global_Softness_ev	0.2677376171352075
PM7_Chemical_Potential_ev	-9.207
PM7_Electronigativity_ev	9.207
PM7_Back_Donation_Energy_ev	-0.93375
PM7_Electrophilicity_ev	11.347904819277108
OPENEYE_Name	(2~{Z})-2-benzylidene-6-methyl-imidazo[1,2-a]pyridin-1-ium-3-one
SMILES	c1ccc(cc1)C=C2C(=O)N3C=C(C=CC3=[NH+]2)C
Canonical_SMILES	Cc1ccc2n(c1)c(=O)/c(=C/c1ccccc1)/[nH]2
InChI	1/C15H12N2O/c1-11-7-8-14-16-13(15(18)17(14)10-11)9-12-5-3-2-4-6-12/h2-10H,1H3/p+1/fC15H13N2O/h16H/q+1
InChI_3D	1S/C15H13N2O/c1-11-7-8-14-16-13(15(18)17(14)10-11)9-12-5-3-2-4-6-12/h2-10,16H,1H3/b13-9-
AuxInfo	1/1/N:15,1,2,3,4,5,7,8,14,9,10,6,11,12,13,16,17,18/E:(3,4)(5,6)/F:m/E:m/rA:31nCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s7d9;;s8;s11;s6w11;s10;s11d12;s9s12s13;d13;s1;s2;s3;s4;s5;s7;s8;s9;s14;s15;s15;s15;s16;/rC:5.7908,2.1036,0;4.7908,2.1065,0;6.2934,1.2391,0;4.2883,1.2359,0;5.7909,.3685,0;4.7857,.3625,0;;.868,.5079,0;.868,-1.5037,0;0,-1.0058,0;3.2858,-.5036,0;1.736,0,0;2.6938,-1.3184,0;4.2858,-.5035,0;-.8653,-1.507,0;2.6938,.311,0;1.736,-1.0071,0;3.0028,-2.2695,0;6.0408,2.5367,0;4.5414,2.5398,0;6.7934,1.2398,0;3.7883,1.2374,0;6.0422,-.0638,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;4.5358,-.9365,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;-1.298,-1.7576,0;2.8483,.7865,0;
Duplicates	CHEMBL5191870_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191870_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191870_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191870_p7.sdf