CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188178 (2530133)

Formula C₂₀H₂₆N₄O₂

MW 354.45

InChIKey CFNULVWETNIYSJ-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.21

logP 3.8856

PSA 69.04

MR 101.692

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.94075

PM7_Total_Energy_ev -4143.03323

PM7_Electronic_Energy_ev -34368.08364

PM7_Dipole_Debye 0.82635

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.749

PM7_LUMO_Energy_ev -0.643

PM7_COSMO_Area_square_ang 378.94

PM7_COSMO_Volue_cubic_ang 426.41

PM7_Electron_Affinity_ev 0.643

PM7_Ionization_Energy_ev 8.749

PM7_Energy_Gap_ev 8.106

PM7_Global_Hardness_ev 4.053

PM7_Global_Softness_ev 0.2467308166790032

PM7_Chemical_Potential_ev -4.696

PM7_Electronigativity_ev 4.696

PM7_Back_Donation_Energy_ev -1.01325

PM7_Electrophilicity_ev 2.7205053047125585

OPENEYE_Name ethyl 13-(cyclohexylamino)-6,12,14-triazatricyclo[8.4.0.0^{2,6}]tetradeca-1(14),2,4,10,12-pentaene-5-carboxylate

SMILES c1cc(n2c1-c3c(cnc(n3)NC4CCCCC4)CCC2)C(=O)OCC

Canonical_SMILES CCOC(=O)c1ccc2n1CCCc1c2nc(nc1)NC1CCCCC1

InChI 1/C20H26N4O2/c1-2-26-19(25)17-11-10-16-18-14(7-6-12-24(16)17)13-21-20(23-18)22-15-8-4-3-5-9-15/h10-11,13,15H,2-9,12H2,1H3,(H,21,22,23)/f/h22H

InChI_3D 1S/C20H26N4O2/c1-2-26-19(25)17-11-10-16-18-14(7-6-12-24(16)17)13-21-20(23-18)22-15-8-4-3-5-9-15/h10-11,13,15H,2-9,12H2,1H3,(H,21,22,23)

AuxInfo 1/1/N:19,20,12,13,14,11,10,15,16,1,2,17,3,4,18,6,7,5,9,8,21,24,22,23,25,26/E:(4,5)(8,9)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d3;s4;d1s5;d2;;s7;s4;s10;;s12;s12;s13;s14;s11;s15s16;;s19;s3d8;d5s8;s6s7s17;s8s18;d9;s9s20;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s24;/rC:2.1101,4.6125,0;3.0665,4.9044,0;-1.0915,5.9943,0;-.107,6.1699,0;.5373,5.4051,0;1.5369,5.432,0;3.0845,5.9042,0;-.7873,4.2891,0;3.904,6.4774,0;.0892,7.1504,0;.9782,7.6084,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.8905,7.1989,0;0,2.0104,0;5.4562,8.6199,0;4.6368,8.0468,0;-1.4316,5.0539,0;.1971,4.4647,0;2.1392,6.2303,0;-1.1275,3.3488,0;4.8101,6.0543,0;3.8173,7.4736,0;1.947,4.1398,0;3.4657,4.6033,0;-1.4136,6.3767,0;-.4106,7.137,0;-.0351,7.6347,0;.656,7.9908,0;1.2793,8.0075,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.9886,7.6892,0;2.3903,7.2123,0;.3221,2.3928,0;5.1697,9.0296,0;5.7428,8.2102,0;5.866,8.9065,0;4.9234,7.637,0;4.3502,8.4565,0;-1.6197,3.261,0;

Duplicates CHEMBL5188178

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188178.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188178.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188178.sdf

Formula	C₂₀H₂₆N₄O₂
MW	354.45
InChIKey	CFNULVWETNIYSJ-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.21
logP	3.8856
PSA	69.04
MR	101.692
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.94075
PM7_Total_Energy_ev	-4143.03323
PM7_Electronic_Energy_ev	-34368.08364
PM7_Dipole_Debye	0.82635
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.749
PM7_LUMO_Energy_ev	-0.643
PM7_COSMO_Area_square_ang	378.94
PM7_COSMO_Volue_cubic_ang	426.41
PM7_Electron_Affinity_ev	0.643
PM7_Ionization_Energy_ev	8.749
PM7_Energy_Gap_ev	8.106
PM7_Global_Hardness_ev	4.053
PM7_Global_Softness_ev	0.2467308166790032
PM7_Chemical_Potential_ev	-4.696
PM7_Electronigativity_ev	4.696
PM7_Back_Donation_Energy_ev	-1.01325
PM7_Electrophilicity_ev	2.7205053047125585
OPENEYE_Name	ethyl 13-(cyclohexylamino)-6,12,14-triazatricyclo[8.4.0.0^{2,6}]tetradeca-1(14),2,4,10,12-pentaene-5-carboxylate
SMILES	c1cc(n2c1-c3c(cnc(n3)NC4CCCCC4)CCC2)C(=O)OCC
Canonical_SMILES	CCOC(=O)c1ccc2n1CCCc1c2nc(nc1)NC1CCCCC1
InChI	1/C20H26N4O2/c1-2-26-19(25)17-11-10-16-18-14(7-6-12-24(16)17)13-21-20(23-18)22-15-8-4-3-5-9-15/h10-11,13,15H,2-9,12H2,1H3,(H,21,22,23)/f/h22H
InChI_3D	1S/C20H26N4O2/c1-2-26-19(25)17-11-10-16-18-14(7-6-12-24(16)17)13-21-20(23-18)22-15-8-4-3-5-9-15/h10-11,13,15H,2-9,12H2,1H3,(H,21,22,23)
AuxInfo	1/1/N:19,20,12,13,14,11,10,15,16,1,2,17,3,4,18,6,7,5,9,8,21,24,22,23,25,26/E:(4,5)(8,9)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d3;s4;d1s5;d2;;s7;s4;s10;;s12;s12;s13;s14;s11;s15s16;;s19;s3d8;d5s8;s6s7s17;s8s18;d9;s9s20;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s24;/rC:2.1101,4.6125,0;3.0665,4.9044,0;-1.0915,5.9943,0;-.107,6.1699,0;.5373,5.4051,0;1.5369,5.432,0;3.0845,5.9042,0;-.7873,4.2891,0;3.904,6.4774,0;.0892,7.1504,0;.9782,7.6084,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.8905,7.1989,0;0,2.0104,0;5.4562,8.6199,0;4.6368,8.0468,0;-1.4316,5.0539,0;.1971,4.4647,0;2.1392,6.2303,0;-1.1275,3.3488,0;4.8101,6.0543,0;3.8173,7.4736,0;1.947,4.1398,0;3.4657,4.6033,0;-1.4136,6.3767,0;-.4106,7.137,0;-.0351,7.6347,0;.656,7.9908,0;1.2793,8.0075,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.9886,7.6892,0;2.3903,7.2123,0;.3221,2.3928,0;5.1697,9.0296,0;5.7428,8.2102,0;5.866,8.9065,0;4.9234,7.637,0;4.3502,8.4565,0;-1.6197,3.261,0;
Duplicates	CHEMBL5188178
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188178.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188178.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188178.sdf