CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191975 (2534329)

Formula C₁₉H₁₄N₄O

MW 314.35

InChIKey ZMAJOOXEUBHBTJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.6

logP 3.51308

PSA 63.73

MR 91.99

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 130.13218

PM7_Total_Energy_ev -3559.28005

PM7_Electronic_Energy_ev -26562.4052

PM7_Dipole_Debye 4.01379

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.102

PM7_LUMO_Energy_ev -1.478

PM7_COSMO_Area_square_ang 328.29

PM7_COSMO_Volue_cubic_ang 371.36

PM7_Electron_Affinity_ev 1.478

PM7_Ionization_Energy_ev 9.102

PM7_Energy_Gap_ev 7.624

PM7_Global_Hardness_ev 3.812

PM7_Global_Softness_ev 0.2623294858342078

PM7_Chemical_Potential_ev -5.29

PM7_Electronigativity_ev 5.29

PM7_Back_Donation_Energy_ev -0.953

PM7_Electrophilicity_ev 3.670527282266527

OPENEYE_Name 1-[(4-methoxyphenyl)methyl]benzo[e]benzotriazole-9-carbonitrile

SMILES C(#N)c1cccc2c1c3c(cc2)nnn3Cc4ccc(cc4)OC

Canonical_SMILES COc1ccc(cc1)Cn1nnc2c1c1c(C#N)cccc1cc2

InChI 1/C19H14N4O/c1-24-16-8-5-13(6-9-16)12-23-19-17(21-22-23)10-7-14-3-2-4-15(11-20)18(14)19/h2-10H,12H2,1H3

InChI_3D 1S/C19H14N4O/c1-24-16-8-5-13(6-9-16)12-23-19-17(21-22-23)10-7-14-3-2-4-15(11-20)18(14)19/h2-10H,12H2,1H3

AuxInfo 1/0/N:18,2,4,3,6,7,5,9,10,8,1,19,14,12,11,17,15,13,16,20,21,22,23,24/E:(5,6)(8,9)/rA:38nCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHH/rB:;d2;s2;;;;d5;d6;s7;s1s3;d4s5;d11s12;s6d7;s8;s13d15;s9d10;;s14;t1;s15;d21;s16s19s22;s17s18;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;/rC:.8679,3.2634,0;;0,1.0056,0;.8679,-.4978,0;2.6038,-.4989,0;4.4007,4.0949,0;3.2438,5.3879,0;3.4748,.0022,0;5.1498,4.7651,0;3.993,6.0582,0;.8679,1.5134,0;1.7371,0,0;1.7358,1.0056,0;3.4515,4.4097,0;3.4726,1.0054,0;2.6012,1.5124,0;4.9498,5.7502,0;6.6451,6.1049,0;2.1472,3.2429,0;.8679,4.2634,0;4.224,1.6775,0;3.817,2.5999,0;2.814,2.4976,0;5.695,6.4169,0;-.4327,-.2506,0;-.4337,1.2543,0;.8677,-.9978,0;2.6037,-.9989,0;4.5023,3.6053,0;2.7686,5.5433,0;3.9079,-.2477,0;5.6244,4.6077,0;3.8891,6.5473,0;6.4891,5.6298,0;6.8011,6.5799,0;7.1201,5.9489,0;1.8139,3.6155,0;1.7746,2.9095,0;

Duplicates CHEMBL5191975

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191975.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191975.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191975.sdf

Formula	C₁₉H₁₄N₄O
MW	314.35
InChIKey	ZMAJOOXEUBHBTJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.6
logP	3.51308
PSA	63.73
MR	91.99
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	130.13218
PM7_Total_Energy_ev	-3559.28005
PM7_Electronic_Energy_ev	-26562.4052
PM7_Dipole_Debye	4.01379
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.102
PM7_LUMO_Energy_ev	-1.478
PM7_COSMO_Area_square_ang	328.29
PM7_COSMO_Volue_cubic_ang	371.36
PM7_Electron_Affinity_ev	1.478
PM7_Ionization_Energy_ev	9.102
PM7_Energy_Gap_ev	7.624
PM7_Global_Hardness_ev	3.812
PM7_Global_Softness_ev	0.2623294858342078
PM7_Chemical_Potential_ev	-5.29
PM7_Electronigativity_ev	5.29
PM7_Back_Donation_Energy_ev	-0.953
PM7_Electrophilicity_ev	3.670527282266527
OPENEYE_Name	1-[(4-methoxyphenyl)methyl]benzo[e]benzotriazole-9-carbonitrile
SMILES	C(#N)c1cccc2c1c3c(cc2)nnn3Cc4ccc(cc4)OC
Canonical_SMILES	COc1ccc(cc1)Cn1nnc2c1c1c(C#N)cccc1cc2
InChI	1/C19H14N4O/c1-24-16-8-5-13(6-9-16)12-23-19-17(21-22-23)10-7-14-3-2-4-15(11-20)18(14)19/h2-10H,12H2,1H3
InChI_3D	1S/C19H14N4O/c1-24-16-8-5-13(6-9-16)12-23-19-17(21-22-23)10-7-14-3-2-4-15(11-20)18(14)19/h2-10H,12H2,1H3
AuxInfo	1/0/N:18,2,4,3,6,7,5,9,10,8,1,19,14,12,11,17,15,13,16,20,21,22,23,24/E:(5,6)(8,9)/rA:38nCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHH/rB:;d2;s2;;;;d5;d6;s7;s1s3;d4s5;d11s12;s6d7;s8;s13d15;s9d10;;s14;t1;s15;d21;s16s19s22;s17s18;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;/rC:.8679,3.2634,0;;0,1.0056,0;.8679,-.4978,0;2.6038,-.4989,0;4.4007,4.0949,0;3.2438,5.3879,0;3.4748,.0022,0;5.1498,4.7651,0;3.993,6.0582,0;.8679,1.5134,0;1.7371,0,0;1.7358,1.0056,0;3.4515,4.4097,0;3.4726,1.0054,0;2.6012,1.5124,0;4.9498,5.7502,0;6.6451,6.1049,0;2.1472,3.2429,0;.8679,4.2634,0;4.224,1.6775,0;3.817,2.5999,0;2.814,2.4976,0;5.695,6.4169,0;-.4327,-.2506,0;-.4337,1.2543,0;.8677,-.9978,0;2.6037,-.9989,0;4.5023,3.6053,0;2.7686,5.5433,0;3.9079,-.2477,0;5.6244,4.6077,0;3.8891,6.5473,0;6.4891,5.6298,0;6.8011,6.5799,0;7.1201,5.9489,0;1.8139,3.6155,0;1.7746,2.9095,0;
Duplicates	CHEMBL5191975
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191975.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191975.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191975.sdf