CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186088 (2527919)

Formula C₂₇H₂₂N₄O₂

MW 434.5

InChIKey RXJABOFVWHXGCT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 7

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 5.41

logP 5.3408

PSA 80.76

MR 127.874

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 68.35959

PM7_Total_Energy_ev -4946.67243

PM7_Electronic_Energy_ev -43283.02527

PM7_Dipole_Debye 1.2514

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.4

PM7_LUMO_Energy_ev -1.181

PM7_COSMO_Area_square_ang 450.64

PM7_COSMO_Volue_cubic_ang 520.68

PM7_Electron_Affinity_ev 1.181

PM7_Ionization_Energy_ev 8.4

PM7_Energy_Gap_ev 7.219

PM7_Global_Hardness_ev 3.6095

PM7_Global_Softness_ev 0.2770466823659787

PM7_Chemical_Potential_ev -4.7905

PM7_Electronigativity_ev 4.7905

PM7_Back_Donation_Energy_ev -0.902375

PM7_Electrophilicity_ev 3.1789569538717273

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

SMILES c1ccc(cc1)c2c(nc(nn2)Cc3c[nH]c4c3cccc4)c5ccc(cc5)COC(=O)C

Canonical_SMILES CC(=O)OCc1ccc(cc1)c1nc(nnc1c1ccccc1)Cc1c[nH]c2c1cccc2

InChI 1/C27H22N4O2/c1-18(32)33-17-19-11-13-21(14-12-19)26-27(20-7-3-2-4-8-20)31-30-25(29-26)15-22-16-28-24-10-6-5-9-23(22)24/h2-14,16,28H,15,17H2,1H3

InChI_3D 1S/C27H22N4O2/c1-18(32)33-17-19-11-13-21(14-12-19)26-27(20-7-3-2-4-8-20)31-30-25(29-26)15-22-16-28-24-10-6-5-9-23(22)24/h2-14,16,28H,15,17H2,1H3

AuxInfo 1/0/N:25,1,3,4,2,5,7,8,6,13,11,12,9,10,26,14,27,24,18,16,17,19,15,20,23,21,22,31,28,30,29,32,33/E:(3,4)(7,8)(11,12)(13,14)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;;d9;s10;s5;;d6;d7s8;s9d10;s11d12;d14s15;d13s15;s17;s16d21;;;s24;s19s23;s18;s21d23;s22;s23d29;s14s20;d24;s24s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s25;s25;s26;s26;s27;s27;s31;/rC:5.1087,-7.693,0;;4.1291,-7.4922,0;5.7768,-6.9489,0;0,1.0058,0;.868,-.4978,0;3.8143,-6.5375,0;5.462,-5.9942,0;5.8904,-4.53,0;6.2463,-2.8319,0;6.8743,-4.7362,0;7.2301,-3.0381,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;4.4792,-5.7837,0;5.5815,-3.5789,0;7.5491,-3.9913,0;2.6938,-.3125,0;1.736,1.0058,0;4.6027,-3.3738,0;3.9312,-4.1217,0;3.3117,-2.2146,0;9.8183,-5.3517,0;10.7971,-5.5568,0;3.0028,-1.2636,0;8.5278,-4.1964,0;4.2896,-2.424,0;2.9465,-3.9199,0;2.6402,-2.9626,0;2.6938,1.3169,0;9.1513,-6.0967,0;9.5066,-4.4015,0;5.2653,-8.1678,0;-.4327,-.2506,0;3.7967,-7.8657,0;6.2662,-7.0514,0;-.4337,1.2545,0;.8677,-.9978,0;3.3245,-6.4372,0;5.7961,-5.6222,0;5.5564,-4.902,0;6.0898,-2.357,0;7.0287,-5.2117,0;7.5626,-2.6646,0;.868,2.0138,0;3.7858,.5023,0;10.6945,-6.0462,0;10.8996,-5.0674,0;11.2864,-5.6594,0;3.4783,-1.1091,0;2.5272,-1.4181,0;8.4253,-4.6858,0;8.6304,-3.707,0;2.8483,1.7924,0;

Duplicates CHEMBL5186088

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186088.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186088.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186088.sdf

Formula	C₂₇H₂₂N₄O₂
MW	434.5
InChIKey	RXJABOFVWHXGCT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	7
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	5.41
logP	5.3408
PSA	80.76
MR	127.874
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	68.35959
PM7_Total_Energy_ev	-4946.67243
PM7_Electronic_Energy_ev	-43283.02527
PM7_Dipole_Debye	1.2514
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.4
PM7_LUMO_Energy_ev	-1.181
PM7_COSMO_Area_square_ang	450.64
PM7_COSMO_Volue_cubic_ang	520.68
PM7_Electron_Affinity_ev	1.181
PM7_Ionization_Energy_ev	8.4
PM7_Energy_Gap_ev	7.219
PM7_Global_Hardness_ev	3.6095
PM7_Global_Softness_ev	0.2770466823659787
PM7_Chemical_Potential_ev	-4.7905
PM7_Electronigativity_ev	4.7905
PM7_Back_Donation_Energy_ev	-0.902375
PM7_Electrophilicity_ev	3.1789569538717273
OPENEYE_Name	[4-[3-(1~{H}-indol-3-ylmethyl)-6-phenyl-1,2,4-triazin-5-yl]phenyl]methyl acetate
SMILES	c1ccc(cc1)c2c(nc(nn2)Cc3c[nH]c4c3cccc4)c5ccc(cc5)COC(=O)C
Canonical_SMILES	CC(=O)OCc1ccc(cc1)c1nc(nnc1c1ccccc1)Cc1c[nH]c2c1cccc2
InChI	1/C27H22N4O2/c1-18(32)33-17-19-11-13-21(14-12-19)26-27(20-7-3-2-4-8-20)31-30-25(29-26)15-22-16-28-24-10-6-5-9-23(22)24/h2-14,16,28H,15,17H2,1H3
InChI_3D	1S/C27H22N4O2/c1-18(32)33-17-19-11-13-21(14-12-19)26-27(20-7-3-2-4-8-20)31-30-25(29-26)15-22-16-28-24-10-6-5-9-23(22)24/h2-14,16,28H,15,17H2,1H3
AuxInfo	1/0/N:25,1,3,4,2,5,7,8,6,13,11,12,9,10,26,14,27,24,18,16,17,19,15,20,23,21,22,31,28,30,29,32,33/E:(3,4)(7,8)(11,12)(13,14)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;;d9;s10;s5;;d6;d7s8;s9d10;s11d12;d14s15;d13s15;s17;s16d21;;;s24;s19s23;s18;s21d23;s22;s23d29;s14s20;d24;s24s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s25;s25;s26;s26;s27;s27;s31;/rC:5.1087,-7.693,0;;4.1291,-7.4922,0;5.7768,-6.9489,0;0,1.0058,0;.868,-.4978,0;3.8143,-6.5375,0;5.462,-5.9942,0;5.8904,-4.53,0;6.2463,-2.8319,0;6.8743,-4.7362,0;7.2301,-3.0381,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;4.4792,-5.7837,0;5.5815,-3.5789,0;7.5491,-3.9913,0;2.6938,-.3125,0;1.736,1.0058,0;4.6027,-3.3738,0;3.9312,-4.1217,0;3.3117,-2.2146,0;9.8183,-5.3517,0;10.7971,-5.5568,0;3.0028,-1.2636,0;8.5278,-4.1964,0;4.2896,-2.424,0;2.9465,-3.9199,0;2.6402,-2.9626,0;2.6938,1.3169,0;9.1513,-6.0967,0;9.5066,-4.4015,0;5.2653,-8.1678,0;-.4327,-.2506,0;3.7967,-7.8657,0;6.2662,-7.0514,0;-.4337,1.2545,0;.8677,-.9978,0;3.3245,-6.4372,0;5.7961,-5.6222,0;5.5564,-4.902,0;6.0898,-2.357,0;7.0287,-5.2117,0;7.5626,-2.6646,0;.868,2.0138,0;3.7858,.5023,0;10.6945,-6.0462,0;10.8996,-5.0674,0;11.2864,-5.6594,0;3.4783,-1.1091,0;2.5272,-1.4181,0;8.4253,-4.6858,0;8.6304,-3.707,0;2.8483,1.7924,0;
Duplicates	CHEMBL5186088
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186088.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186088.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186088.sdf