CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109556 (10274)

Formula C₂₈H₂₁N₃O₆

MW 495.49

InChIKey YIRUQLZPXJSONK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 37

Number_Rings 6

Number_Bonds 63

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 9

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 4.39

logP 3.2705

PSA 120.08

MR 134.766

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.25663

PM7_Total_Energy_ev -6049.99874

PM7_Electronic_Energy_ev -53507.75026

PM7_Dipole_Debye 10.76606

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.099

PM7_LUMO_Energy_ev -2.025

PM7_COSMO_Area_square_ang 473.03

PM7_COSMO_Volue_cubic_ang 547.11

PM7_Electron_Affinity_ev 2.025

PM7_Ionization_Energy_ev 9.099

PM7_Energy_Gap_ev 7.074

PM7_Global_Hardness_ev 3.537

PM7_Global_Softness_ev 0.2827254735651682

PM7_Chemical_Potential_ev -5.562

PM7_Electronigativity_ev 5.562

PM7_Back_Donation_Energy_ev -0.88425

PM7_Electrophilicity_ev 4.373175572519084

OPENEYE_Name [(~{E})-[(19~{S})-19-ethyl-19-hydroxy-14,18-dioxo-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)-heptaen-10-yl]methyleneamino] benzoate

SMILES c1ccc(cc1)C(=O)ON=Cc2c3ccccc3nc-4c2Cn5c4cc6c(c5=O)COC(=O)C6(CC)O

Canonical_SMILES CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4ccccc4c(c3Cn1c2=O)/C=N/OC(=O)c1ccccc1

InChI 1/C28H21N3O6/c1-2-28(35)21-12-23-24-19(14-31(23)25(32)20(21)15-36-27(28)34)18(17-10-6-7-11-22(17)30-24)13-29-37-26(33)16-8-4-3-5-9-16/h3-13,35H,2,14-15H2,1H3

InChI_3D 1S/C28H21N3O6/c1-2-28(35)21-12-23-24-19(14-31(23)25(32)20(21)15-36-27(28)34)18(17-10-6-7-11-22(17)30-24)13-29-37-26(33)16-8-4-3-5-9-16/h3-13,35H,2,14-15H2,1H3/b29-13+/t28-/m0/s1

AuxInfo 1/0/N:27,28,1,3,4,2,5,7,8,6,9,16,22,24,25,11,10,12,13,19,18,14,17,15,20,23,21,26,30,29,31,32,34,33,36,35,37/E:(4,5)(8,9)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;s10;d12;d9s10;s13;;s15d16;s16;d18;s19;;s12;s11;s13;s19;s18s21;;s26s27;s14d15;w22;s17s20s24;d20;d21;d23;s21s25;s26;s23s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s22;s24;s24;s25;s25;s27;s27;s27;s28;s28;s36;/rC:.8432,6.5107,0;;1.7134,6.0178,0;-.0216,6.0086,0;-.0014,-1.009,0;.8682,.5035,0;1.7187,5.0126,0;-.0163,5.0034,0;.8704,-1.5127,0;1.7408,.0045,0;.8539,4.5003,0;2.6073,.5096,0;3.4805,.013,0;1.7418,-1.004,0;3.4827,-.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;.8593,3.5003,0;4.3475,.5248,0;7.8213,.5337,0;7.8357,-1.4818,0;9.6155,-3.5782,0;8.9683,-2.8159,0;2.6142,-1.5052,0;1.7333,2.005,0;5.222,.0166,0;6.0805,1.5202,0;9.576,-1.466,0;-.0041,2.9957,0;8.6966,.0402,0;7.1974,-2.2516,0;1.728,3.0049,0;.8405,7.0107,0;-.4331,.2499,0;2.1447,6.2707,0;-.4556,6.2569,0;-.4346,-1.2586,0;.8667,1.0035,0;2.1538,4.7662,0;-.4487,4.7523,0;.8715,-2.0127,0;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;9.3494,-2.4923,0;8.5871,-3.1395,0;7.3711,-2.7204,0;

Duplicates CHEMBL109556

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109556.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109556.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109556.sdf

Formula	C₂₈H₂₁N₃O₆
MW	495.49
InChIKey	YIRUQLZPXJSONK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	37
Number_Rings	6
Number_Bonds	63
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	9
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	4.39
logP	3.2705
PSA	120.08
MR	134.766
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.25663
PM7_Total_Energy_ev	-6049.99874
PM7_Electronic_Energy_ev	-53507.75026
PM7_Dipole_Debye	10.76606
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.099
PM7_LUMO_Energy_ev	-2.025
PM7_COSMO_Area_square_ang	473.03
PM7_COSMO_Volue_cubic_ang	547.11
PM7_Electron_Affinity_ev	2.025
PM7_Ionization_Energy_ev	9.099
PM7_Energy_Gap_ev	7.074
PM7_Global_Hardness_ev	3.537
PM7_Global_Softness_ev	0.2827254735651682
PM7_Chemical_Potential_ev	-5.562
PM7_Electronigativity_ev	5.562
PM7_Back_Donation_Energy_ev	-0.88425
PM7_Electrophilicity_ev	4.373175572519084
OPENEYE_Name	[(~{E})-[(19~{S})-19-ethyl-19-hydroxy-14,18-dioxo-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)-heptaen-10-yl]methyleneamino] benzoate
SMILES	c1ccc(cc1)C(=O)ON=Cc2c3ccccc3nc-4c2Cn5c4cc6c(c5=O)COC(=O)C6(CC)O
Canonical_SMILES	CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4ccccc4c(c3Cn1c2=O)/C=N/OC(=O)c1ccccc1
InChI	1/C28H21N3O6/c1-2-28(35)21-12-23-24-19(14-31(23)25(32)20(21)15-36-27(28)34)18(17-10-6-7-11-22(17)30-24)13-29-37-26(33)16-8-4-3-5-9-16/h3-13,35H,2,14-15H2,1H3
InChI_3D	1S/C28H21N3O6/c1-2-28(35)21-12-23-24-19(14-31(23)25(32)20(21)15-36-27(28)34)18(17-10-6-7-11-22(17)30-24)13-29-37-26(33)16-8-4-3-5-9-16/h3-13,35H,2,14-15H2,1H3/b29-13+/t28-/m0/s1
AuxInfo	1/0/N:27,28,1,3,4,2,5,7,8,6,9,16,22,24,25,11,10,12,13,19,18,14,17,15,20,23,21,26,30,29,31,32,34,33,36,35,37/E:(4,5)(8,9)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;s10;d12;d9s10;s13;;s15d16;s16;d18;s19;;s12;s11;s13;s19;s18s21;;s26s27;s14d15;w22;s17s20s24;d20;d21;d23;s21s25;s26;s23s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s22;s24;s24;s25;s25;s27;s27;s27;s28;s28;s36;/rC:.8432,6.5107,0;;1.7134,6.0178,0;-.0216,6.0086,0;-.0014,-1.009,0;.8682,.5035,0;1.7187,5.0126,0;-.0163,5.0034,0;.8704,-1.5127,0;1.7408,.0045,0;.8539,4.5003,0;2.6073,.5096,0;3.4805,.013,0;1.7418,-1.004,0;3.4827,-.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;.8593,3.5003,0;4.3475,.5248,0;7.8213,.5337,0;7.8357,-1.4818,0;9.6155,-3.5782,0;8.9683,-2.8159,0;2.6142,-1.5052,0;1.7333,2.005,0;5.222,.0166,0;6.0805,1.5202,0;9.576,-1.466,0;-.0041,2.9957,0;8.6966,.0402,0;7.1974,-2.2516,0;1.728,3.0049,0;.8405,7.0107,0;-.4331,.2499,0;2.1447,6.2707,0;-.4556,6.2569,0;-.4346,-1.2586,0;.8667,1.0035,0;2.1538,4.7662,0;-.4487,4.7523,0;.8715,-2.0127,0;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;9.3494,-2.4923,0;8.5871,-3.1395,0;7.3711,-2.7204,0;
Duplicates	CHEMBL109556
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109556.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109556.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109556.sdf