CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112334 (13508)

Formula C₂₅H₂₁N₅O₅

MW 471.47

InChIKey LLCHTZAARYCASI-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 35

Number_Rings 6

Number_Bonds 61

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 10

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 2.67

logP 2.3534

PSA 131.69

MR 126.491

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.12118

PM7_Total_Energy_ev -5758.37864

PM7_Electronic_Energy_ev -50065.94842

PM7_Dipole_Debye 10.53038

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.225

PM7_LUMO_Energy_ev -2.048

PM7_COSMO_Area_square_ang 455.29

PM7_COSMO_Volue_cubic_ang 520.45

PM7_Electron_Affinity_ev 2.048

PM7_Ionization_Energy_ev 9.225

PM7_Energy_Gap_ev 7.177

PM7_Global_Hardness_ev 3.5885

PM7_Global_Softness_ev 0.2786679671171799

PM7_Chemical_Potential_ev -5.6365

PM7_Electronigativity_ev 5.6365

PM7_Back_Donation_Energy_ev -0.897125

PM7_Electrophilicity_ev 4.426659084575728

OPENEYE_Name (19~{S})-19-ethyl-19-hydroxy-10-[(~{E})-1~{H}-imidazol-2-ylmethoxyiminomethyl]-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione

SMILES c1ccc2c(c1)c(c3c(n2)-c4cc5c(c(=O)n4C3)COC(=O)C5(CC)O)C=NOCc6ncc[nH]6

Canonical_SMILES CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4ccccc4c(c3Cn1c2=O)/C=N/OCc1ncc[nH]1

InChI 1/C25H21N5O5/c1-2-25(33)18-9-20-22-16(11-30(20)23(31)17(18)12-34-24(25)32)15(14-5-3-4-6-19(14)29-22)10-28-35-13-21-26-7-8-27-21/h3-10,33H,2,11-13H2,1H3,(H,26,27)/f/h26H

InChI_3D 1S/C25H21N5O5/c1-2-25(33)18-9-20-22-16(11-30(20)23(31)17(18)12-34-24(25)32)15(14-5-3-4-6-19(14)29-22)10-28-35-13-21-26-7-8-27-21/h3-10,33H,2,11-13H2,1H3,(H,26,27)/b28-10+/t25-/m0/s1

AuxInfo 1/1/N:23,25,1,2,3,4,5,6,13,19,20,21,24,7,8,9,16,15,10,14,12,11,17,18,22,26,29,28,27,30,31,32,34,33,35/E:(7,8)(26,27)/F:23,25,1,2,3,4,6,5,13,19,20,21,24,7,8,9,16,15,10,14,12,11,17,18,22,29,26,28,27,30,31,32,34,33,35/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;s7;d8;d4s7;s9;;;s11d13;s13;d15;s16;;s8;s9;s16;s15s18;;s12;s22s23;s5d12;s10d11;w19;s6s12;s14s17s20;d17;d18;s18s21;s22;s24s28;s1;s2;s3;s4;s5;s6;s13;s19;s20;s20;s21;s21;s23;s23;s23;s24;s24;s25;s25;s29;s34;/rC:;-.0014,-1.009,0;.8682,.5035,0;.8704,-1.5127,0;-1.5977,4.324,0;-1.1011,5.192,0;1.7408,.0045,0;2.6073,.5096,0;3.4805,.013,0;1.7418,-1.004,0;3.4827,-.9957,0;-.0094,3.9957,0;6.0929,-1.4884,0;5.223,-.9888,0;6.9611,-.9837,0;6.9564,.0252,0;6.0859,.5202,0;8.7062,-.9726,0;2.602,1.5096,0;4.3475,.5248,0;7.8213,.5337,0;7.8357,-1.4818,0;9.6155,-3.5782,0;.8593,3.5003,0;8.9683,-2.8159,0;-.9227,3.5843,0;2.6142,-1.5052,0;1.7333,2.005,0;-.1207,4.994,0;5.222,.0166,0;6.0805,1.5202,0;9.576,-1.466,0;8.6966,.0402,0;7.1974,-2.2516,0;1.728,3.0049,0;-.4331,.2499,0;-.4346,-1.2586,0;.8667,1.0035,0;.8715,-2.0127,0;-2.0946,4.2691,0;-1.3077,5.6474,0;6.0942,-1.9884,0;3.0336,1.7619,0;4.024,.906,0;4.6684,.9083,0;7.4966,.9139,0;8.1391,.9197,0;9.9966,-3.2546,0;9.2343,-3.9018,0;9.939,-3.9594,0;1.107,3.9347,0;.6116,3.066,0;9.3494,-2.4923,0;8.5871,-3.1395,0;.2481,5.3316,0;7.3711,-2.7204,0;

Duplicates CHEMBL112334

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112334.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112334.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112334.sdf

Formula	C₂₅H₂₁N₅O₅
MW	471.47
InChIKey	LLCHTZAARYCASI-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	35
Number_Rings	6
Number_Bonds	61
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	10
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	2.67
logP	2.3534
PSA	131.69
MR	126.491
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.12118
PM7_Total_Energy_ev	-5758.37864
PM7_Electronic_Energy_ev	-50065.94842
PM7_Dipole_Debye	10.53038
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.225
PM7_LUMO_Energy_ev	-2.048
PM7_COSMO_Area_square_ang	455.29
PM7_COSMO_Volue_cubic_ang	520.45
PM7_Electron_Affinity_ev	2.048
PM7_Ionization_Energy_ev	9.225
PM7_Energy_Gap_ev	7.177
PM7_Global_Hardness_ev	3.5885
PM7_Global_Softness_ev	0.2786679671171799
PM7_Chemical_Potential_ev	-5.6365
PM7_Electronigativity_ev	5.6365
PM7_Back_Donation_Energy_ev	-0.897125
PM7_Electrophilicity_ev	4.426659084575728
OPENEYE_Name	(19~{S})-19-ethyl-19-hydroxy-10-[(~{E})-1~{H}-imidazol-2-ylmethoxyiminomethyl]-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
SMILES	c1ccc2c(c1)c(c3c(n2)-c4cc5c(c(=O)n4C3)COC(=O)C5(CC)O)C=NOCc6ncc[nH]6
Canonical_SMILES	CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4ccccc4c(c3Cn1c2=O)/C=N/OCc1ncc[nH]1
InChI	1/C25H21N5O5/c1-2-25(33)18-9-20-22-16(11-30(20)23(31)17(18)12-34-24(25)32)15(14-5-3-4-6-19(14)29-22)10-28-35-13-21-26-7-8-27-21/h3-10,33H,2,11-13H2,1H3,(H,26,27)/f/h26H
InChI_3D	1S/C25H21N5O5/c1-2-25(33)18-9-20-22-16(11-30(20)23(31)17(18)12-34-24(25)32)15(14-5-3-4-6-19(14)29-22)10-28-35-13-21-26-7-8-27-21/h3-10,33H,2,11-13H2,1H3,(H,26,27)/b28-10+/t25-/m0/s1
AuxInfo	1/1/N:23,25,1,2,3,4,5,6,13,19,20,21,24,7,8,9,16,15,10,14,12,11,17,18,22,26,29,28,27,30,31,32,34,33,35/E:(7,8)(26,27)/F:23,25,1,2,3,4,6,5,13,19,20,21,24,7,8,9,16,15,10,14,12,11,17,18,22,29,26,28,27,30,31,32,34,33,35/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;s7;d8;d4s7;s9;;;s11d13;s13;d15;s16;;s8;s9;s16;s15s18;;s12;s22s23;s5d12;s10d11;w19;s6s12;s14s17s20;d17;d18;s18s21;s22;s24s28;s1;s2;s3;s4;s5;s6;s13;s19;s20;s20;s21;s21;s23;s23;s23;s24;s24;s25;s25;s29;s34;/rC:;-.0014,-1.009,0;.8682,.5035,0;.8704,-1.5127,0;-1.5977,4.324,0;-1.1011,5.192,0;1.7408,.0045,0;2.6073,.5096,0;3.4805,.013,0;1.7418,-1.004,0;3.4827,-.9957,0;-.0094,3.9957,0;6.0929,-1.4884,0;5.223,-.9888,0;6.9611,-.9837,0;6.9564,.0252,0;6.0859,.5202,0;8.7062,-.9726,0;2.602,1.5096,0;4.3475,.5248,0;7.8213,.5337,0;7.8357,-1.4818,0;9.6155,-3.5782,0;.8593,3.5003,0;8.9683,-2.8159,0;-.9227,3.5843,0;2.6142,-1.5052,0;1.7333,2.005,0;-.1207,4.994,0;5.222,.0166,0;6.0805,1.5202,0;9.576,-1.466,0;8.6966,.0402,0;7.1974,-2.2516,0;1.728,3.0049,0;-.4331,.2499,0;-.4346,-1.2586,0;.8667,1.0035,0;.8715,-2.0127,0;-2.0946,4.2691,0;-1.3077,5.6474,0;6.0942,-1.9884,0;3.0336,1.7619,0;4.024,.906,0;4.6684,.9083,0;7.4966,.9139,0;8.1391,.9197,0;9.9966,-3.2546,0;9.2343,-3.9018,0;9.939,-3.9594,0;1.107,3.9347,0;.6116,3.066,0;9.3494,-2.4923,0;8.5871,-3.1395,0;.2481,5.3316,0;7.3711,-2.7204,0;
Duplicates	CHEMBL112334
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112334.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112334.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112334.sdf