CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186567 (2528423)

Formula C₁₉H₁₇N₃O₂

MW 319.36

InChIKey KHKLWAGSYCBXQZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.69

logP 3.65

PSA 49.17

MR 93.767

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.27251

PM7_Total_Energy_ev -3709.61246

PM7_Electronic_Energy_ev -27377.23415

PM7_Dipole_Debye 5.98129

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.56

PM7_LUMO_Energy_ev -0.771

PM7_COSMO_Area_square_ang 341.56

PM7_COSMO_Volue_cubic_ang 374.38

PM7_Electron_Affinity_ev 0.771

PM7_Ionization_Energy_ev 8.56

PM7_Energy_Gap_ev 7.789

PM7_Global_Hardness_ev 3.8945

PM7_Global_Softness_ev 0.2567723712928489

PM7_Chemical_Potential_ev -4.6655

PM7_Electronigativity_ev 4.6655

PM7_Back_Donation_Energy_ev -0.973625

PM7_Electrophilicity_ev 2.794568012581846

OPENEYE_Name 8-methoxy-1-[(4-methoxyphenyl)methyl]benzo[e]benzotriazole

SMILES c1cc2c(c3c1ccc(c3)OC)n(nn2)Cc4ccc(cc4)OC

Canonical_SMILES COc1ccc(cc1)Cn1nnc2c1c1cc(OC)ccc1cc2

InChI 1/C19H17N3O2/c1-23-15-7-3-13(4-8-15)12-22-19-17-11-16(24-2)9-5-14(17)6-10-18(19)20-21-22/h3-11H,12H2,1-2H3

InChI_3D 1S/C19H17N3O2/c1-23-15-7-3-13(4-8-15)12-22-19-17-11-16(24-2)9-5-14(17)6-10-18(19)20-21-22/h3-11H,12H2,1-2H3

AuxInfo 1/0/N:17,18,3,4,2,1,7,8,6,5,9,19,12,10,15,16,11,13,14,20,21,22,23,24/E:(3,4)(7,8)/rA:41nCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;d3;s4;;s1s2;s9d10;s3d4;s5;s11d13;s7d8;s6d9;;;s12;s13;d20;s14s19s21;s15s17;s16s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;/rC:2.6038,-.4989,0;.8679,-.4978,0;.5022,3.7805,0;1.7953,4.9373,0;3.4748,.0022,0;;-.168,4.5296,0;1.1251,5.6865,0;.8679,1.5134,0;1.7371,0,0;1.7358,1.0056,0;1.4805,3.9881,0;3.4726,1.0054,0;2.6012,1.5124,0;.14,5.4864,0;0,1.0056,0;-1.5055,6.0269,0;-1.732,1.0006,0;2.1472,3.2429,0;4.224,1.6775,0;3.817,2.5999,0;2.814,2.4976,0;-.5267,6.2317,0;-.8675,1.5031,0;2.6037,-.9989,0;.8677,-.9978,0;.3469,3.3052,0;2.2848,5.039,0;3.9079,-.2477,0;-.4327,-.2506,0;-.6571,4.4258,0;1.2825,6.161,0;.8679,2.0134,0;-1.4031,5.5375,0;-1.6079,6.5163,0;-1.9949,5.9245,0;-1.4808,.5683,0;-1.9833,1.4329,0;-2.1643,.7493,0;2.5199,3.5763,0;1.7746,2.9095,0;

Duplicates CHEMBL5186567

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186567.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186567.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186567.sdf

Formula	C₁₉H₁₇N₃O₂
MW	319.36
InChIKey	KHKLWAGSYCBXQZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.69
logP	3.65
PSA	49.17
MR	93.767
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.27251
PM7_Total_Energy_ev	-3709.61246
PM7_Electronic_Energy_ev	-27377.23415
PM7_Dipole_Debye	5.98129
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.56
PM7_LUMO_Energy_ev	-0.771
PM7_COSMO_Area_square_ang	341.56
PM7_COSMO_Volue_cubic_ang	374.38
PM7_Electron_Affinity_ev	0.771
PM7_Ionization_Energy_ev	8.56
PM7_Energy_Gap_ev	7.789
PM7_Global_Hardness_ev	3.8945
PM7_Global_Softness_ev	0.2567723712928489
PM7_Chemical_Potential_ev	-4.6655
PM7_Electronigativity_ev	4.6655
PM7_Back_Donation_Energy_ev	-0.973625
PM7_Electrophilicity_ev	2.794568012581846
OPENEYE_Name	8-methoxy-1-[(4-methoxyphenyl)methyl]benzo[e]benzotriazole
SMILES	c1cc2c(c3c1ccc(c3)OC)n(nn2)Cc4ccc(cc4)OC
Canonical_SMILES	COc1ccc(cc1)Cn1nnc2c1c1cc(OC)ccc1cc2
InChI	1/C19H17N3O2/c1-23-15-7-3-13(4-8-15)12-22-19-17-11-16(24-2)9-5-14(17)6-10-18(19)20-21-22/h3-11H,12H2,1-2H3
InChI_3D	1S/C19H17N3O2/c1-23-15-7-3-13(4-8-15)12-22-19-17-11-16(24-2)9-5-14(17)6-10-18(19)20-21-22/h3-11H,12H2,1-2H3
AuxInfo	1/0/N:17,18,3,4,2,1,7,8,6,5,9,19,12,10,15,16,11,13,14,20,21,22,23,24/E:(3,4)(7,8)/rA:41nCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;d3;s4;;s1s2;s9d10;s3d4;s5;s11d13;s7d8;s6d9;;;s12;s13;d20;s14s19s21;s15s17;s16s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;/rC:2.6038,-.4989,0;.8679,-.4978,0;.5022,3.7805,0;1.7953,4.9373,0;3.4748,.0022,0;;-.168,4.5296,0;1.1251,5.6865,0;.8679,1.5134,0;1.7371,0,0;1.7358,1.0056,0;1.4805,3.9881,0;3.4726,1.0054,0;2.6012,1.5124,0;.14,5.4864,0;0,1.0056,0;-1.5055,6.0269,0;-1.732,1.0006,0;2.1472,3.2429,0;4.224,1.6775,0;3.817,2.5999,0;2.814,2.4976,0;-.5267,6.2317,0;-.8675,1.5031,0;2.6037,-.9989,0;.8677,-.9978,0;.3469,3.3052,0;2.2848,5.039,0;3.9079,-.2477,0;-.4327,-.2506,0;-.6571,4.4258,0;1.2825,6.161,0;.8679,2.0134,0;-1.4031,5.5375,0;-1.6079,6.5163,0;-1.9949,5.9245,0;-1.4808,.5683,0;-1.9833,1.4329,0;-2.1643,.7493,0;2.5199,3.5763,0;1.7746,2.9095,0;
Duplicates	CHEMBL5186567
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186567.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186567.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186567.sdf