CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197127 (2539978)

Formula C₂₆H₂₀N₄O₂

MW 420.47

InChIKey VYGHTBRDQIHDIB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.28

logP 5.0643

PSA 80.76

MR 123.288

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 76.90227

PM7_Total_Energy_ev -4796.53294

PM7_Electronic_Energy_ev -42105.78694

PM7_Dipole_Debye 1.31486

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.412

PM7_LUMO_Energy_ev -1.215

PM7_COSMO_Area_square_ang 422.5

PM7_COSMO_Volue_cubic_ang 499.22

PM7_Electron_Affinity_ev 1.215

PM7_Ionization_Energy_ev 8.412

PM7_Energy_Gap_ev 7.197

PM7_Global_Hardness_ev 3.5985

PM7_Global_Softness_ev 0.2778935667639294

PM7_Chemical_Potential_ev -4.8135

PM7_Electronigativity_ev 4.8135

PM7_Back_Donation_Energy_ev -0.899625

PM7_Electrophilicity_ev 3.2193667152980407

OPENEYE_Name methyl 3-[3-(1~{H}-indol-3-ylmethyl)-6-phenyl-1,2,4-triazin-5-yl]benzoate

SMILES c1ccc(cc1)c2c(nc(nn2)Cc3c[nH]c4c3cccc4)c5cccc(c5)C(=O)OC

Canonical_SMILES COC(=O)c1cccc(c1)c1nc(nnc1c1ccccc1)Cc1c[nH]c2c1cccc2

InChI 1/C26H20N4O2/c1-32-26(31)19-11-7-10-18(14-19)24-25(17-8-3-2-4-9-17)30-29-23(28-24)15-20-16-27-22-13-6-5-12-21(20)22/h2-14,16,27H,15H2,1H3

InChI_3D 1S/C26H20N4O2/c1-32-26(31)19-11-7-10-18(14-19)24-25(17-8-3-2-4-9-17)30-29-23(28-24)15-20-16-27-22-13-6-5-12-21(20)22/h2-14,16,27H,15H2,1H3

AuxInfo 1/0/N:25,1,3,4,2,5,6,8,9,10,11,7,12,13,26,14,16,17,18,19,15,20,23,22,21,24,30,27,29,28,31,32/E:(3,4)(8,9)/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s2;s3;d4;d6;s6;s5;;;d7;d8s9;s10d13;d11s13;d14s15;d12s15;s16;s17d21;;s18;;s19s23;s22d23;s21;s23d28;s14s20;d24;s24s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s25;s25;s26;s26;s30;/rC:5.0775,-7.7031,0;;5.7521,-6.9649,0;4.0996,-7.4937,0;0,1.0058,0;1.9139,-6.3489,0;.868,-.4978,0;5.4457,-6.0075,0;3.7933,-6.5363,0;2.582,-5.6048,0;.931,-6.1384,0;.868,1.5138,0;1.2942,-4.4419,0;3.2858,.5023,0;1.736,-.0012,0;4.4648,-5.7884,0;2.2771,-4.6524,0;.6161,-5.1839,0;2.6938,-.3125,0;1.736,1.0058,0;3.9314,-4.1217,0;2.9485,-3.9112,0;3.3117,-2.2146,0;-.3617,-4.9745,0;-2.0098,-5.5072,0;3.0028,-1.2636,0;2.6436,-2.9587,0;4.6095,-3.3797,0;4.2947,-2.4251,0;2.6938,1.3169,0;-.6693,-4.023,0;-1.0319,-5.7166,0;5.2299,-8.1794,0;-.4327,-.2506,0;6.2405,-7.0718,0;3.764,-7.8643,0;-.4337,1.2545,0;2.0684,-6.8244,0;.8677,-.9978,0;5.783,-5.6385,0;3.3043,-6.4316,0;3.0709,-5.7095,0;.5969,-6.5105,0;.868,2.0138,0;1.1418,-3.9657,0;3.7858,.5023,0;-2.1145,-5.9962,0;-1.9051,-5.0183,0;-2.4987,-5.4025,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8483,1.7924,0;

Duplicates CHEMBL5197127

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197127.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197127.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197127.sdf

Formula	C₂₆H₂₀N₄O₂
MW	420.47
InChIKey	VYGHTBRDQIHDIB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.28
logP	5.0643
PSA	80.76
MR	123.288
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	76.90227
PM7_Total_Energy_ev	-4796.53294
PM7_Electronic_Energy_ev	-42105.78694
PM7_Dipole_Debye	1.31486
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.412
PM7_LUMO_Energy_ev	-1.215
PM7_COSMO_Area_square_ang	422.5
PM7_COSMO_Volue_cubic_ang	499.22
PM7_Electron_Affinity_ev	1.215
PM7_Ionization_Energy_ev	8.412
PM7_Energy_Gap_ev	7.197
PM7_Global_Hardness_ev	3.5985
PM7_Global_Softness_ev	0.2778935667639294
PM7_Chemical_Potential_ev	-4.8135
PM7_Electronigativity_ev	4.8135
PM7_Back_Donation_Energy_ev	-0.899625
PM7_Electrophilicity_ev	3.2193667152980407
OPENEYE_Name	methyl 3-[3-(1~{H}-indol-3-ylmethyl)-6-phenyl-1,2,4-triazin-5-yl]benzoate
SMILES	c1ccc(cc1)c2c(nc(nn2)Cc3c[nH]c4c3cccc4)c5cccc(c5)C(=O)OC
Canonical_SMILES	COC(=O)c1cccc(c1)c1nc(nnc1c1ccccc1)Cc1c[nH]c2c1cccc2
InChI	1/C26H20N4O2/c1-32-26(31)19-11-7-10-18(14-19)24-25(17-8-3-2-4-9-17)30-29-23(28-24)15-20-16-27-22-13-6-5-12-21(20)22/h2-14,16,27H,15H2,1H3
InChI_3D	1S/C26H20N4O2/c1-32-26(31)19-11-7-10-18(14-19)24-25(17-8-3-2-4-9-17)30-29-23(28-24)15-20-16-27-22-13-6-5-12-21(20)22/h2-14,16,27H,15H2,1H3
AuxInfo	1/0/N:25,1,3,4,2,5,6,8,9,10,11,7,12,13,26,14,16,17,18,19,15,20,23,22,21,24,30,27,29,28,31,32/E:(3,4)(8,9)/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s2;s3;d4;d6;s6;s5;;;d7;d8s9;s10d13;d11s13;d14s15;d12s15;s16;s17d21;;s18;;s19s23;s22d23;s21;s23d28;s14s20;d24;s24s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s25;s25;s26;s26;s30;/rC:5.0775,-7.7031,0;;5.7521,-6.9649,0;4.0996,-7.4937,0;0,1.0058,0;1.9139,-6.3489,0;.868,-.4978,0;5.4457,-6.0075,0;3.7933,-6.5363,0;2.582,-5.6048,0;.931,-6.1384,0;.868,1.5138,0;1.2942,-4.4419,0;3.2858,.5023,0;1.736,-.0012,0;4.4648,-5.7884,0;2.2771,-4.6524,0;.6161,-5.1839,0;2.6938,-.3125,0;1.736,1.0058,0;3.9314,-4.1217,0;2.9485,-3.9112,0;3.3117,-2.2146,0;-.3617,-4.9745,0;-2.0098,-5.5072,0;3.0028,-1.2636,0;2.6436,-2.9587,0;4.6095,-3.3797,0;4.2947,-2.4251,0;2.6938,1.3169,0;-.6693,-4.023,0;-1.0319,-5.7166,0;5.2299,-8.1794,0;-.4327,-.2506,0;6.2405,-7.0718,0;3.764,-7.8643,0;-.4337,1.2545,0;2.0684,-6.8244,0;.8677,-.9978,0;5.783,-5.6385,0;3.3043,-6.4316,0;3.0709,-5.7095,0;.5969,-6.5105,0;.868,2.0138,0;1.1418,-3.9657,0;3.7858,.5023,0;-2.1145,-5.9962,0;-1.9051,-5.0183,0;-2.4987,-5.4025,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8483,1.7924,0;
Duplicates	CHEMBL5197127
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197127.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197127.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197127.sdf