CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191636_p7 (2533976)

Formula C₁₄H₁₁N₂O

MW 223.25

InChIKey XQPOCLIHTOCAQC-ISIOIWKNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 28

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 30

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 2.46

logP 1.4564

PSA 37.27

MR 67.6517

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 208.96212

PM7_Total_Energy_ev -2527.41533

PM7_Electronic_Energy_ev -15834.67039

PM7_Dipole_Debye 5.59548

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -13.004

PM7_LUMO_Energy_ev -5.57

PM7_COSMO_Area_square_ang 251.43

PM7_COSMO_Volue_cubic_ang 267.49

PM7_Electron_Affinity_ev 5.57

PM7_Ionization_Energy_ev 13.004

PM7_Energy_Gap_ev 7.434

PM7_Global_Hardness_ev 3.717

PM7_Global_Softness_ev 0.26903416733925206

PM7_Chemical_Potential_ev -9.287

PM7_Electronigativity_ev 9.287

PM7_Back_Donation_Energy_ev -0.92925

PM7_Electrophilicity_ev 11.60187906914178

OPENEYE_Name (2~{Z})-2-benzylideneimidazo[1,2-a]pyridin-1-ium-3-one

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

Canonical_SMILES O=c1/c(=C/c2ccccc2)/[nH]c2n1cccc2

InChI 1/C14H10N2O/c17-14-12(10-11-6-2-1-3-7-11)15-13-8-4-5-9-16(13)14/h1-10H/p+1/fC14H11N2O/h15H/q+1

InChI_3D 1S/C14H11N2O/c17-14-12(10-11-6-2-1-3-7-11)15-13-8-4-5-9-16(13)14/h1-10,15H/b12-10-

AuxInfo 1/1/N:1,2,3,7,9,4,5,8,10,14,6,11,12,13,15,16,17/E:(2,3)(6,7)/F:m/E:m/rA:28nCCCCCCCCCCCCCCN+NOHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;d9;;s8;s11;s6w11;s11d12;s10s12s13;d13;s1;s2;s3;s4;s5;s7;s8;s9;s10;s14;s15;/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;0,-1.0058,0;.868,-1.5037,0;3.2858,-.5036,0;1.736,0,0;2.6938,-1.3184,0;4.2858,-.5035,0;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;-.4327,-1.2564,0;.8677,-2.0037,0;4.5358,-.9365,0;2.8483,.7865,0;

Duplicates CHEMBL5191636_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191636_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191636_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191636_p7.sdf

Formula	C₁₄H₁₁N₂O
MW	223.25
InChIKey	XQPOCLIHTOCAQC-ISIOIWKNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	28
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	30
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	2.46
logP	1.4564
PSA	37.27
MR	67.6517
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	208.96212
PM7_Total_Energy_ev	-2527.41533
PM7_Electronic_Energy_ev	-15834.67039
PM7_Dipole_Debye	5.59548
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-13.004
PM7_LUMO_Energy_ev	-5.57
PM7_COSMO_Area_square_ang	251.43
PM7_COSMO_Volue_cubic_ang	267.49
PM7_Electron_Affinity_ev	5.57
PM7_Ionization_Energy_ev	13.004
PM7_Energy_Gap_ev	7.434
PM7_Global_Hardness_ev	3.717
PM7_Global_Softness_ev	0.26903416733925206
PM7_Chemical_Potential_ev	-9.287
PM7_Electronigativity_ev	9.287
PM7_Back_Donation_Energy_ev	-0.92925
PM7_Electrophilicity_ev	11.60187906914178
OPENEYE_Name	(2~{Z})-2-benzylideneimidazo[1,2-a]pyridin-1-ium-3-one
SMILES	c1ccc(cc1)C=C2C(=O)N3C=CC=CC3=[NH+]2
Canonical_SMILES	O=c1/c(=C/c2ccccc2)/[nH]c2n1cccc2
InChI	1/C14H10N2O/c17-14-12(10-11-6-2-1-3-7-11)15-13-8-4-5-9-16(13)14/h1-10H/p+1/fC14H11N2O/h15H/q+1
InChI_3D	1S/C14H11N2O/c17-14-12(10-11-6-2-1-3-7-11)15-13-8-4-5-9-16(13)14/h1-10,15H/b12-10-
AuxInfo	1/1/N:1,2,3,7,9,4,5,8,10,14,6,11,12,13,15,16,17/E:(2,3)(6,7)/F:m/E:m/rA:28nCCCCCCCCCCCCCCN+NOHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;d9;;s8;s11;s6w11;s11d12;s10s12s13;d13;s1;s2;s3;s4;s5;s7;s8;s9;s10;s14;s15;/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;0,-1.0058,0;.868,-1.5037,0;3.2858,-.5036,0;1.736,0,0;2.6938,-1.3184,0;4.2858,-.5035,0;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;-.4327,-1.2564,0;.8677,-2.0037,0;4.5358,-.9365,0;2.8483,.7865,0;
Duplicates	CHEMBL5191636_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191636_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191636_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191636_p7.sdf