CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191602 (2533939)

Formula C₁₆H₁₂N₂O

MW 248.28

InChIKey JATKXMSRDQDGGX-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.2

logP 3.5117

PSA 41.99

MR 75.0732

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 79.48379

PM7_Total_Energy_ev -2792.53916

PM7_Electronic_Energy_ev -17865.61453

PM7_Dipole_Debye 2.19008

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.608

PM7_LUMO_Energy_ev -1.104

PM7_COSMO_Area_square_ang 279.03

PM7_COSMO_Volue_cubic_ang 296.19

PM7_Electron_Affinity_ev 1.104

PM7_Ionization_Energy_ev 8.608

PM7_Energy_Gap_ev 7.504

PM7_Global_Hardness_ev 3.752

PM7_Global_Softness_ev 0.26652452025586354

PM7_Chemical_Potential_ev -4.856

PM7_Electronigativity_ev 4.856

PM7_Back_Donation_Energy_ev -0.938

PM7_Electrophilicity_ev 3.1424221748400853

OPENEYE_Name ~{N}-azulen-2-ylpyridine-3-carboxamide

SMILES c1cc(cnc1)C(=O)Nc2cc-3cccccc3c2

Canonical_SMILES O=C(c1cccnc1)Nc1cc2c(c1)ccccc2

InChI 1/C16H12N2O/c19-16(14-7-4-8-17-11-14)18-15-9-12-5-2-1-3-6-13(12)10-15/h1-11H,(H,18,19)/f/h18H

InChI_3D 1S/C16H12N2O/c19-16(14-7-4-8-17-11-14)18-15-9-12-5-2-1-3-6-13(12)10-15/h1-11H,(H,18,19)

AuxInfo 1/1/N:6,7,8,1,10,9,2,3,12,11,4,14,13,5,15,16,17,18,19/E:(2,3)(5,6)(9,10)(12,13)/F:m/E:m/rA:31nCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHH/rB:d1;s1;;s2d4;;d6;s6;d8;s7;;;s9d11;d10s12s13;s11d12;s5;d3s4;s15s16;d16;s1;s2;s3;s4;s6;s7;s8;s9;s10;s11;s12;s18;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;6.7132,-1.8655,0;6.786,-.8651,0;5.8871,-2.4392,0;4.9238,-2.1482,0;6.0443,-.1899,0;3.5681,-1.0024,0;4.3805,.3998,0;4.5515,-1.2127,0;5.0497,-.3456,0;3.4648,-.0063,0;1.7328,-.0038,0;0,2.0104,0;2.5995,.495,0;1.7313,-1.0038,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;7.1476,-2.1132,0;7.2503,-.6797,0;5.9651,-2.9331,0;4.5857,-2.5165,0;6.1881,.289,0;3.1961,-1.3364,0;4.4852,.8887,0;2.6003,.995,0;

Duplicates CHEMBL5191602

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191602.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191602.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191602.sdf

Formula	C₁₆H₁₂N₂O
MW	248.28
InChIKey	JATKXMSRDQDGGX-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.2
logP	3.5117
PSA	41.99
MR	75.0732
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	79.48379
PM7_Total_Energy_ev	-2792.53916
PM7_Electronic_Energy_ev	-17865.61453
PM7_Dipole_Debye	2.19008
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.608
PM7_LUMO_Energy_ev	-1.104
PM7_COSMO_Area_square_ang	279.03
PM7_COSMO_Volue_cubic_ang	296.19
PM7_Electron_Affinity_ev	1.104
PM7_Ionization_Energy_ev	8.608
PM7_Energy_Gap_ev	7.504
PM7_Global_Hardness_ev	3.752
PM7_Global_Softness_ev	0.26652452025586354
PM7_Chemical_Potential_ev	-4.856
PM7_Electronigativity_ev	4.856
PM7_Back_Donation_Energy_ev	-0.938
PM7_Electrophilicity_ev	3.1424221748400853
OPENEYE_Name	~{N}-azulen-2-ylpyridine-3-carboxamide
SMILES	c1cc(cnc1)C(=O)Nc2cc-3cccccc3c2
Canonical_SMILES	O=C(c1cccnc1)Nc1cc2c(c1)ccccc2
InChI	1/C16H12N2O/c19-16(14-7-4-8-17-11-14)18-15-9-12-5-2-1-3-6-13(12)10-15/h1-11H,(H,18,19)/f/h18H
InChI_3D	1S/C16H12N2O/c19-16(14-7-4-8-17-11-14)18-15-9-12-5-2-1-3-6-13(12)10-15/h1-11H,(H,18,19)
AuxInfo	1/1/N:6,7,8,1,10,9,2,3,12,11,4,14,13,5,15,16,17,18,19/E:(2,3)(5,6)(9,10)(12,13)/F:m/E:m/rA:31nCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHH/rB:d1;s1;;s2d4;;d6;s6;d8;s7;;;s9d11;d10s12s13;s11d12;s5;d3s4;s15s16;d16;s1;s2;s3;s4;s6;s7;s8;s9;s10;s11;s12;s18;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;6.7132,-1.8655,0;6.786,-.8651,0;5.8871,-2.4392,0;4.9238,-2.1482,0;6.0443,-.1899,0;3.5681,-1.0024,0;4.3805,.3998,0;4.5515,-1.2127,0;5.0497,-.3456,0;3.4648,-.0063,0;1.7328,-.0038,0;0,2.0104,0;2.5995,.495,0;1.7313,-1.0038,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;7.1476,-2.1132,0;7.2503,-.6797,0;5.9651,-2.9331,0;4.5857,-2.5165,0;6.1881,.289,0;3.1961,-1.3364,0;4.4852,.8887,0;2.6003,.995,0;
Duplicates	CHEMBL5191602
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191602.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191602.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191602.sdf