CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191125_t0 (2533410)

Formula C₂₂H₂₂N₆O₂

MW 402.46

InChIKey OYOPBJBEAHTTDT-ZFAKBIADNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.33

logP 4.1974

PSA 112.66

MR 117.104

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 54.13253

PM7_Total_Energy_ev -4705.09167

PM7_Electronic_Energy_ev -37973.51085

PM7_Dipole_Debye 7.97103

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.585

PM7_LUMO_Energy_ev -1.499

PM7_COSMO_Area_square_ang 422.96

PM7_COSMO_Volue_cubic_ang 467.09

PM7_Electron_Affinity_ev 1.499

PM7_Ionization_Energy_ev 8.585

PM7_Energy_Gap_ev 7.086

PM7_Global_Hardness_ev 3.543

PM7_Global_Softness_ev 0.2822466836014677

PM7_Chemical_Potential_ev -5.042

PM7_Electronigativity_ev 5.042

PM7_Back_Donation_Energy_ev -0.88575

PM7_Electrophilicity_ev 3.587604290149591

OPENEYE_Name ~{N}-[2-methyl-12-[[(2~{S})-2-methylbutanoyl]amino]-4,6,11,13-tetrazatricyclo[8.3.0.0^{3,7}]trideca-1,3(7),5,8,10,12-hexaen-5-yl]benzamide

SMILES c1ccc(cc1)C(=O)Nc2nc3ccc-4nc(nc4c(c3[nH]2)C)NC(=O)C(C)CC

Canonical_SMILES CC[C@@H](C(=O)Nc1nc2c(n1)c(C)c1c(cc2)nc([nH]1)NC(=O)c1ccccc1)C

InChI 1/C22H22N6O2/c1-4-12(2)19(29)27-21-23-15-10-11-16-18(13(3)17(15)25-21)26-22(24-16)28-20(30)14-8-6-5-7-9-14/h5-12H,4H2,1-3H3,(H,23,25,27,29)(H2,24,26,28,30)/f/h26-28H

InChI_3D 1S/C22H22N6O2/c1-4-12(2)19(29)27-21-23-15-10-11-16-18(13(3)17(15)25-21)26-22(24-16)28-20(30)14-8-6-5-7-9-14/h5-12H,4H2,1-3H3,(H,23,25,27,29)(H2,24,26,28,30)/t12-/m0/s1

AuxInfo 1/1/N:19,20,18,21,1,2,3,4,5,8,7,22,9,6,11,10,13,12,17,16,14,15,23,24,25,26,27,28,30,29/E:(6,7)(8,9)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s7;s8;s9d10;d9s11;;;s6;;s9;;;s19;s17s20s21;d11s14;s10d15;s13d14;s12s15;s14s17;s15s16;d16;d17;s1;s2;s3;s4;s5;s7;s8;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s26;s27;s28;/rC:9.653,-.0808,0;8.9826,-.8228,0;9.3512,.8725,0;8.0003,-.6093,0;8.3689,1.0861,0;7.6885,.3463,0;3.0214,1.6323,0;2.0214,1.631,0;2.5347,-.5681,0;3.6524,.8536,0;1.3962,.8431,0;3.438,-.1317,0;1.6252,-.1385,0;;5.0616,.0312,0;6.7114,.5588,0;-1.2641,-1.1841,0;2.5424,-2.3181,0;-2.6922,.5365,0;-2.0108,-2.3851,0;-2.4651,-.4374,0;-2.2379,-1.4113,0;.3919,.9288,0;4.6557,.9542,0;.7623,-.6595,0;4.3089,-.6401,0;-.9739,-.2271,0;6.0388,-.1813,0;6.4068,1.5112,0;-.5804,-1.9139,0;10.1416,-.1871,0;9.1356,-1.2989,0;9.688,1.2421,0;7.6651,-.9803,0;8.2181,1.5628,0;3.2363,2.0838,0;1.8036,2.0811,0;2.0424,-2.3203,0;3.0424,-2.3159,0;2.5446,-2.8181,0;-3.1792,.4229,0;-2.2053,.65,0;-2.8058,1.0234,0;-1.5239,-2.2715,0;-2.4977,-2.4987,0;-1.8972,-2.872,0;-1.9782,-.3238,0;-2.952,-.551,0;-2.7249,-1.5248,0;4.3588,-1.1376,0;-1.3157,.1378,0;6.1911,-.6575,0;

Duplicates CHEMBL5191125_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191125_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191125_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191125_t0.sdf

Formula	C₂₂H₂₂N₆O₂
MW	402.46
InChIKey	OYOPBJBEAHTTDT-ZFAKBIADNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.33
logP	4.1974
PSA	112.66
MR	117.104
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	54.13253
PM7_Total_Energy_ev	-4705.09167
PM7_Electronic_Energy_ev	-37973.51085
PM7_Dipole_Debye	7.97103
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.585
PM7_LUMO_Energy_ev	-1.499
PM7_COSMO_Area_square_ang	422.96
PM7_COSMO_Volue_cubic_ang	467.09
PM7_Electron_Affinity_ev	1.499
PM7_Ionization_Energy_ev	8.585
PM7_Energy_Gap_ev	7.086
PM7_Global_Hardness_ev	3.543
PM7_Global_Softness_ev	0.2822466836014677
PM7_Chemical_Potential_ev	-5.042
PM7_Electronigativity_ev	5.042
PM7_Back_Donation_Energy_ev	-0.88575
PM7_Electrophilicity_ev	3.587604290149591
OPENEYE_Name	~{N}-[2-methyl-12-[[(2~{S})-2-methylbutanoyl]amino]-4,6,11,13-tetrazatricyclo[8.3.0.0^{3,7}]trideca-1,3(7),5,8,10,12-hexaen-5-yl]benzamide
SMILES	c1ccc(cc1)C(=O)Nc2nc3ccc-4nc(nc4c(c3[nH]2)C)NC(=O)C(C)CC
Canonical_SMILES	CC[C@@H](C(=O)Nc1nc2c(n1)c(C)c1c(cc2)nc([nH]1)NC(=O)c1ccccc1)C
InChI	1/C22H22N6O2/c1-4-12(2)19(29)27-21-23-15-10-11-16-18(13(3)17(15)25-21)26-22(24-16)28-20(30)14-8-6-5-7-9-14/h5-12H,4H2,1-3H3,(H,23,25,27,29)(H2,24,26,28,30)/f/h26-28H
InChI_3D	1S/C22H22N6O2/c1-4-12(2)19(29)27-21-23-15-10-11-16-18(13(3)17(15)25-21)26-22(24-16)28-20(30)14-8-6-5-7-9-14/h5-12H,4H2,1-3H3,(H,23,25,27,29)(H2,24,26,28,30)/t12-/m0/s1
AuxInfo	1/1/N:19,20,18,21,1,2,3,4,5,8,7,22,9,6,11,10,13,12,17,16,14,15,23,24,25,26,27,28,30,29/E:(6,7)(8,9)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s7;s8;s9d10;d9s11;;;s6;;s9;;;s19;s17s20s21;d11s14;s10d15;s13d14;s12s15;s14s17;s15s16;d16;d17;s1;s2;s3;s4;s5;s7;s8;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s26;s27;s28;/rC:9.653,-.0808,0;8.9826,-.8228,0;9.3512,.8725,0;8.0003,-.6093,0;8.3689,1.0861,0;7.6885,.3463,0;3.0214,1.6323,0;2.0214,1.631,0;2.5347,-.5681,0;3.6524,.8536,0;1.3962,.8431,0;3.438,-.1317,0;1.6252,-.1385,0;;5.0616,.0312,0;6.7114,.5588,0;-1.2641,-1.1841,0;2.5424,-2.3181,0;-2.6922,.5365,0;-2.0108,-2.3851,0;-2.4651,-.4374,0;-2.2379,-1.4113,0;.3919,.9288,0;4.6557,.9542,0;.7623,-.6595,0;4.3089,-.6401,0;-.9739,-.2271,0;6.0388,-.1813,0;6.4068,1.5112,0;-.5804,-1.9139,0;10.1416,-.1871,0;9.1356,-1.2989,0;9.688,1.2421,0;7.6651,-.9803,0;8.2181,1.5628,0;3.2363,2.0838,0;1.8036,2.0811,0;2.0424,-2.3203,0;3.0424,-2.3159,0;2.5446,-2.8181,0;-3.1792,.4229,0;-2.2053,.65,0;-2.8058,1.0234,0;-1.5239,-2.2715,0;-2.4977,-2.4987,0;-1.8972,-2.872,0;-1.9782,-.3238,0;-2.952,-.551,0;-2.7249,-1.5248,0;4.3588,-1.1376,0;-1.3157,.1378,0;6.1911,-.6575,0;
Duplicates	CHEMBL5191125_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191125_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191125_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191125_t0.sdf