CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191125_t1 (2533411)

Formula C₂₂H₂₂N₆O₂

MW 402.46

InChIKey KCBMVYWLGDJAJC-FCBXKJEANA-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 52.8963

PM7_Total_Energy_ev -4705.15495

PM7_Electronic_Energy_ev -37931.56659

PM7_Dipole_Debye 6.86947

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.612

PM7_LUMO_Energy_ev -1.327

PM7_COSMO_Area_square_ang 426.56

PM7_COSMO_Volue_cubic_ang 468.91

PM7_Electron_Affinity_ev 1.327

PM7_Ionization_Energy_ev 8.612

PM7_Energy_Gap_ev 7.285

PM7_Global_Hardness_ev 3.6425

PM7_Global_Softness_ev 0.27453671928620454

PM7_Chemical_Potential_ev -4.9695

PM7_Electronigativity_ev 4.9695

PM7_Back_Donation_Energy_ev -0.910625

PM7_Electrophilicity_ev 3.3899698352779684

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

SMILES c1ccc(cc1)C(=O)Nc2nc-3ccc4c(c(c3n2)C)nc([nH]4)NC(=O)C(C)CC

Canonical_SMILES CC[C@@H](C(=O)Nc1[nH]c2c(n1)c(C)c1c(cc2)nc(n1)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,(H2,23,25,27,29)(H,24,26,28,30)/f/h23,27-28H

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,(H2,23,25,27,29)(H,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;d9s10;s9d11;;;s6;;s9;;;s19;s17s20s21;s11s14;d10s15;s13d14;s12d15;s14s17;s15s16;d16;d17;s1;s2;s3;s4;s5;s7;s8;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s23;s27;s28;/rC:-9.2574,-1.8991,0;-8.9699,-.9413,0;-8.5758,-2.6309,0;-7.991,-.713,0;-7.5969,-2.4026,0;-7.2995,-1.4425,0;-3.0402,1.5998,0;-2.0402,1.6011,0;-2.5269,-.5993,0;-3.6654,.8119,0;-1.4092,.8224,0;-3.4364,-.1697,0;-1.6236,-.1629,0;;-5.0616,-.0312,0;-6.3257,-1.2153,0;1.2818,-1.1649,0;-2.5192,-2.3493,0;2.6839,.5769,0;2.0465,-2.3546,0;2.4714,-.4002,0;2.2589,-1.3774,0;-.4059,.923,0;-4.6697,.8976,0;-.7527,-.6713,0;-4.2993,-.6907,0;.9772,-.2125,0;-6.0355,-.2583,0;-5.642,-1.9451,0;.6092,-1.905,0;-9.7443,-2.0127,0;-9.3123,-.5769,0;-8.7216,-3.1092,0;-7.8473,-.234,0;-7.2562,-2.7685,0;-3.258,2.0499,0;-1.8253,2.0526,0;-2.0192,-2.3471,0;-3.0192,-2.3515,0;-2.517,-2.8493,0;3.1724,.4707,0;2.1953,.6832,0;2.7901,1.0655,0;1.5579,-2.2484,0;2.535,-2.4608,0;1.9402,-2.8432,0;1.9828,-.294,0;2.96,-.5065,0;2.7475,-1.4836,0;-.1539,1.3548,0;1.3135,.1575,0;-6.3773,.1066,0;

Duplicates CHEMBL5191125_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191125_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191125_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191125_t1.sdf

Formula	C₂₂H₂₂N₆O₂
MW	402.46
InChIKey	KCBMVYWLGDJAJC-FCBXKJEANA-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	52.8963
PM7_Total_Energy_ev	-4705.15495
PM7_Electronic_Energy_ev	-37931.56659
PM7_Dipole_Debye	6.86947
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.612
PM7_LUMO_Energy_ev	-1.327
PM7_COSMO_Area_square_ang	426.56
PM7_COSMO_Volue_cubic_ang	468.91
PM7_Electron_Affinity_ev	1.327
PM7_Ionization_Energy_ev	8.612
PM7_Energy_Gap_ev	7.285
PM7_Global_Hardness_ev	3.6425
PM7_Global_Softness_ev	0.27453671928620454
PM7_Chemical_Potential_ev	-4.9695
PM7_Electronigativity_ev	4.9695
PM7_Back_Donation_Energy_ev	-0.910625
PM7_Electrophilicity_ev	3.3899698352779684
OPENEYE_Name	~{N}-[2-methyl-12-[[(2~{S})-2-methylbutanoyl]amino]-4,6,11,13-tetrazatricyclo[8.3.0.0^{3,7}]trideca-1(10),2,4,6,8,12-hexaen-5-yl]benzamide
SMILES	c1ccc(cc1)C(=O)Nc2nc-3ccc4c(c(c3n2)C)nc([nH]4)NC(=O)C(C)CC
Canonical_SMILES	CC[C@@H](C(=O)Nc1[nH]c2c(n1)c(C)c1c(cc2)nc(n1)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,(H2,23,25,27,29)(H,24,26,28,30)/f/h23,27-28H
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,(H2,23,25,27,29)(H,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;d9s10;s9d11;;;s6;;s9;;;s19;s17s20s21;s11s14;d10s15;s13d14;s12d15;s14s17;s15s16;d16;d17;s1;s2;s3;s4;s5;s7;s8;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s23;s27;s28;/rC:-9.2574,-1.8991,0;-8.9699,-.9413,0;-8.5758,-2.6309,0;-7.991,-.713,0;-7.5969,-2.4026,0;-7.2995,-1.4425,0;-3.0402,1.5998,0;-2.0402,1.6011,0;-2.5269,-.5993,0;-3.6654,.8119,0;-1.4092,.8224,0;-3.4364,-.1697,0;-1.6236,-.1629,0;;-5.0616,-.0312,0;-6.3257,-1.2153,0;1.2818,-1.1649,0;-2.5192,-2.3493,0;2.6839,.5769,0;2.0465,-2.3546,0;2.4714,-.4002,0;2.2589,-1.3774,0;-.4059,.923,0;-4.6697,.8976,0;-.7527,-.6713,0;-4.2993,-.6907,0;.9772,-.2125,0;-6.0355,-.2583,0;-5.642,-1.9451,0;.6092,-1.905,0;-9.7443,-2.0127,0;-9.3123,-.5769,0;-8.7216,-3.1092,0;-7.8473,-.234,0;-7.2562,-2.7685,0;-3.258,2.0499,0;-1.8253,2.0526,0;-2.0192,-2.3471,0;-3.0192,-2.3515,0;-2.517,-2.8493,0;3.1724,.4707,0;2.1953,.6832,0;2.7901,1.0655,0;1.5579,-2.2484,0;2.535,-2.4608,0;1.9402,-2.8432,0;1.9828,-.294,0;2.96,-.5065,0;2.7475,-1.4836,0;-.1539,1.3548,0;1.3135,.1575,0;-6.3773,.1066,0;
Duplicates	CHEMBL5191125_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191125_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191125_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191125_t1.sdf