CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109023 (9671)

Formula C₂₈H₁₈N₄O₂

MW 442.48

InChIKey HMNNQGZWTPTTIH-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 34

Number_Rings 8

Number_Bonds 59

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.59

logP 5.0767

PSA 83.54

MR 136.541

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 91.93842

PM7_Total_Energy_ev -5015.4324

PM7_Electronic_Energy_ev -44622.08498

PM7_Dipole_Debye 7.17283

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.194

PM7_LUMO_Energy_ev -1.484

PM7_COSMO_Area_square_ang 417.33

PM7_COSMO_Volue_cubic_ang 486.9

PM7_Electron_Affinity_ev 1.484

PM7_Ionization_Energy_ev 8.194

PM7_Energy_Gap_ev 6.71

PM7_Global_Hardness_ev 3.355

PM7_Global_Softness_ev 0.29806259314456035

PM7_Chemical_Potential_ev -4.839

PM7_Electronigativity_ev 4.839

PM7_Back_Donation_Energy_ev -0.83875

PM7_Electrophilicity_ev 3.4897050670640835

OPENEYE_Name 7-(4-pyridyl)-1,4,14-triazaheptacyclo[16.7.1.0^{2,17}.0^{3,11}.0^{5,10}.0^{12,16}.0^{22,26}]hexacosa-2,5(10),6,8,11,16,18(26),19,21-nonaene-13,15-dione

SMILES c1cc2c3c4c(c5c6ccc(cc6[nH]c5c3n7c2c(c1)CCC7)c8ccncc8)C(=O)NC4=O

Canonical_SMILES O=c1[nH]c(=O)c2c1c1c3ccc(cc3[nH]c1c1c2c2cccc3c2n1CCC3)c1ccncc1

InChI 1/C28H18N4O2/c33-27-22-20-17-7-6-16(14-8-10-29-11-9-14)13-19(17)30-24(20)26-21(23(22)28(34)31-27)18-5-1-3-15-4-2-12-32(26)25(15)18/h1,3,5-11,13,30H,2,4,12H2,(H,31,33,34)/f/h31H

InChI_3D 1S/C28H18N4O2/c33-27-22-20-17-7-6-16(14-8-10-29-11-9-14)13-19(17)30-24(20)26-21(23(22)28(34)31-27)18-5-1-3-15-4-2-12-32(26)25(15)18/h1,3,5-11,13,30H,2,4,12H2,(H,31,33,34)

AuxInfo 1/1/N:1,27,5,26,2,4,3,6,7,9,10,28,8,16,19,15,12,11,20,14,13,18,17,22,21,23,25,24,29,30,32,31,34,33/E:(8,9)(10,11)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;;d6;s7;s2;s3;s11;s12;s4d8;s6d7s15;d13;d14s17;d5;s8d12;d11s19;s14;s13d22;s17;s18;s19;s26;s27;s9d10;s20s22;s21s23s28;s24s25;d24;d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s26;s26;s27;s27;s28;s28;s30;s32;/rC:2.1444,-8.2615,0;1.4013,-7.5924,0;-.866,-2.5,0;-.866,-1.5,0;3.0955,-7.9525,0;-.8675,.4975,0;.8675,.4975,0;.866,-1.5,0;-.8675,1.5027,0;.8675,1.5027,0;1.6092,-6.6143,0;0,-3,0;1.0214,-5.8052,0;.2079,-3.9781,0;0,-1,0;;.0269,-5.7007,0;-.3799,-4.7872,0;3.3034,-6.9744,0;.866,-2.5,0;2.5602,-6.3052,0;1.2024,-4.0827,0;1.6092,-4.9962,0;-.7163,-6.3698,0;-1.3744,-4.8917,0;4.2923,-6.3052,0;4.2923,-5.3052,0;3.4263,-4.8052,0;0,2.0104,0;1.6092,-3.1691,0;2.5602,-5.3052,0;-1.5823,-5.8698,0;-.6117,-7.3644,0;-2.0435,-4.1485,0;2.0405,-8.7506,0;.9257,-7.7469,0;-1.299,-2.75,0;-1.299,-1.25,0;3.467,-8.2871,0;-1.3001,.2469,0;1.3001,.2469,0;1.299,-1.25,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.7847,-6.2184,0;4.4633,-6.7751,0;4.4633,-4.8354,0;4.7847,-5.3921,0;3.1049,-4.4222,0;3.7476,-4.4222,0;2.0982,-3.0652,0;-2.0391,-6.0732,0;

Duplicates CHEMBL109023

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109023.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109023.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109023.sdf

Formula	C₂₈H₁₈N₄O₂
MW	442.48
InChIKey	HMNNQGZWTPTTIH-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	34
Number_Rings	8
Number_Bonds	59
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.59
logP	5.0767
PSA	83.54
MR	136.541
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	91.93842
PM7_Total_Energy_ev	-5015.4324
PM7_Electronic_Energy_ev	-44622.08498
PM7_Dipole_Debye	7.17283
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.194
PM7_LUMO_Energy_ev	-1.484
PM7_COSMO_Area_square_ang	417.33
PM7_COSMO_Volue_cubic_ang	486.9
PM7_Electron_Affinity_ev	1.484
PM7_Ionization_Energy_ev	8.194
PM7_Energy_Gap_ev	6.71
PM7_Global_Hardness_ev	3.355
PM7_Global_Softness_ev	0.29806259314456035
PM7_Chemical_Potential_ev	-4.839
PM7_Electronigativity_ev	4.839
PM7_Back_Donation_Energy_ev	-0.83875
PM7_Electrophilicity_ev	3.4897050670640835
OPENEYE_Name	7-(4-pyridyl)-1,4,14-triazaheptacyclo[16.7.1.0^{2,17}.0^{3,11}.0^{5,10}.0^{12,16}.0^{22,26}]hexacosa-2,5(10),6,8,11,16,18(26),19,21-nonaene-13,15-dione
SMILES	c1cc2c3c4c(c5c6ccc(cc6[nH]c5c3n7c2c(c1)CCC7)c8ccncc8)C(=O)NC4=O
Canonical_SMILES	O=c1[nH]c(=O)c2c1c1c3ccc(cc3[nH]c1c1c2c2cccc3c2n1CCC3)c1ccncc1
InChI	1/C28H18N4O2/c33-27-22-20-17-7-6-16(14-8-10-29-11-9-14)13-19(17)30-24(20)26-21(23(22)28(34)31-27)18-5-1-3-15-4-2-12-32(26)25(15)18/h1,3,5-11,13,30H,2,4,12H2,(H,31,33,34)/f/h31H
InChI_3D	1S/C28H18N4O2/c33-27-22-20-17-7-6-16(14-8-10-29-11-9-14)13-19(17)30-24(20)26-21(23(22)28(34)31-27)18-5-1-3-15-4-2-12-32(26)25(15)18/h1,3,5-11,13,30H,2,4,12H2,(H,31,33,34)
AuxInfo	1/1/N:1,27,5,26,2,4,3,6,7,9,10,28,8,16,19,15,12,11,20,14,13,18,17,22,21,23,25,24,29,30,32,31,34,33/E:(8,9)(10,11)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;;d6;s7;s2;s3;s11;s12;s4d8;s6d7s15;d13;d14s17;d5;s8d12;d11s19;s14;s13d22;s17;s18;s19;s26;s27;s9d10;s20s22;s21s23s28;s24s25;d24;d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s26;s26;s27;s27;s28;s28;s30;s32;/rC:2.1444,-8.2615,0;1.4013,-7.5924,0;-.866,-2.5,0;-.866,-1.5,0;3.0955,-7.9525,0;-.8675,.4975,0;.8675,.4975,0;.866,-1.5,0;-.8675,1.5027,0;.8675,1.5027,0;1.6092,-6.6143,0;0,-3,0;1.0214,-5.8052,0;.2079,-3.9781,0;0,-1,0;;.0269,-5.7007,0;-.3799,-4.7872,0;3.3034,-6.9744,0;.866,-2.5,0;2.5602,-6.3052,0;1.2024,-4.0827,0;1.6092,-4.9962,0;-.7163,-6.3698,0;-1.3744,-4.8917,0;4.2923,-6.3052,0;4.2923,-5.3052,0;3.4263,-4.8052,0;0,2.0104,0;1.6092,-3.1691,0;2.5602,-5.3052,0;-1.5823,-5.8698,0;-.6117,-7.3644,0;-2.0435,-4.1485,0;2.0405,-8.7506,0;.9257,-7.7469,0;-1.299,-2.75,0;-1.299,-1.25,0;3.467,-8.2871,0;-1.3001,.2469,0;1.3001,.2469,0;1.299,-1.25,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.7847,-6.2184,0;4.4633,-6.7751,0;4.4633,-4.8354,0;4.7847,-5.3921,0;3.1049,-4.4222,0;3.7476,-4.4222,0;2.0982,-3.0652,0;-2.0391,-6.0732,0;
Duplicates	CHEMBL109023
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109023.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109023.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109023.sdf