CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109359 (10044)

Formula C₂₆H₂₇N₃O₆

MW 477.52

InChIKey HCMWCJFWPLUECX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 4.04

logP 3.2372

PSA 112.24

MR 130.809

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.25314

PM7_Total_Energy_ev -5886.21327

PM7_Electronic_Energy_ev -53475.08089

PM7_Dipole_Debye 8.9015

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.954

PM7_LUMO_Energy_ev -1.789

PM7_COSMO_Area_square_ang 467.39

PM7_COSMO_Volue_cubic_ang 546.92

PM7_Electron_Affinity_ev 1.789

PM7_Ionization_Energy_ev 8.954

PM7_Energy_Gap_ev 7.165

PM7_Global_Hardness_ev 3.5825

PM7_Global_Softness_ev 0.2791346824842987

PM7_Chemical_Potential_ev -5.3715

PM7_Electronigativity_ev 5.3715

PM7_Back_Donation_Energy_ev -0.895625

PM7_Electrophilicity_ev 4.026938206559665

OPENEYE_Name (19~{S})-10-[(~{E})-~{tert}-butoxyiminomethyl]-19-ethyl-19-hydroxy-7-methoxy-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione

SMILES c1cc(cc2c1nc-3c(c2C=NOC(C)(C)C)Cn4c3cc5c(c4=O)COC(=O)C5(CC)O)OC

Canonical_SMILES CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4ccc(cc4c(c3Cn1c2=O)/C=N/OC(C)(C)C)OC

InChI 1/C26H27N3O6/c1-6-26(32)19-10-21-22-17(12-29(21)23(30)18(19)13-34-24(26)31)16(11-27-35-25(2,3)4)15-9-14(33-5)7-8-20(15)28-22/h7-11,32H,6,12-13H2,1-5H3

InChI_3D 1S/C26H27N3O6/c1-6-26(32)19-10-21-22-17(12-29(21)23(30)18(19)13-34-24(26)31)16(11-27-35-25(2,3)4)15-9-14(33-5)7-8-20(15)28-22/h7-11,32H,6,12-13H2,1-5H3/b27-11+/t26-/m0/s1

AuxInfo 1/0/N:20,21,22,23,24,25,2,1,3,10,16,17,18,8,4,5,6,13,12,7,11,9,14,15,26,19,28,27,29,30,31,33,34,32,35/E:(2,3,4)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;d4;s5;s1s4;s2d3;d6;;s9d10;s10;d12;s13;;s5;s6;s13;s12s15;;;;;;s19s20;s21s22s23;d7s9;w16;s11s14s17;d14;d15;s15s18;s19;s8s24;s26s28;s1;s2;s3;s10;s16;s17;s17;s18;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s33;/rC:.8704,-1.5127,0;-.0014,-1.009,0;.8682,.5035,0;1.7408,.0045,0;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;2.598,2.2596,0;4.3475,.5248,0;7.8213,.5337,0;7.8357,-1.4818,0;9.6155,-3.5782,0;5.1827,4.7734,0;3.8147,5.1321,0;4.8239,3.4054,0;-.8664,1.4998,0;8.9683,-2.8159,0;4.3193,4.2688,0;2.6142,-1.5052,0;3.4613,2.7642,0;5.222,.0166,0;6.0805,1.5202,0;9.576,-1.466,0;8.6966,.0402,0;7.1974,-2.2516,0;-.8662,.4998,0;3.456,3.7642,0;.8715,-2.0127,0;-.4346,-1.2586,0;.8667,1.0035,0;6.0942,-1.9884,0;2.1636,2.5073,0;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;4.9304,5.2051,0;5.435,4.3417,0;5.6143,5.0257,0;3.383,4.8798,0;4.2464,5.3844,0;3.5624,5.5638,0;4.3923,3.1531,0;5.2556,3.6577,0;5.0762,2.9738,0;-.3664,1.4999,0;-.8666,1.9998,0;-1.3664,1.4996,0;9.3494,-2.4923,0;8.5871,-3.1395,0;7.3711,-2.7204,0;

Duplicates CHEMBL109359

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109359.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109359.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109359.sdf

Formula	C₂₆H₂₇N₃O₆
MW	477.52
InChIKey	HCMWCJFWPLUECX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	4.04
logP	3.2372
PSA	112.24
MR	130.809
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.25314
PM7_Total_Energy_ev	-5886.21327
PM7_Electronic_Energy_ev	-53475.08089
PM7_Dipole_Debye	8.9015
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.954
PM7_LUMO_Energy_ev	-1.789
PM7_COSMO_Area_square_ang	467.39
PM7_COSMO_Volue_cubic_ang	546.92
PM7_Electron_Affinity_ev	1.789
PM7_Ionization_Energy_ev	8.954
PM7_Energy_Gap_ev	7.165
PM7_Global_Hardness_ev	3.5825
PM7_Global_Softness_ev	0.2791346824842987
PM7_Chemical_Potential_ev	-5.3715
PM7_Electronigativity_ev	5.3715
PM7_Back_Donation_Energy_ev	-0.895625
PM7_Electrophilicity_ev	4.026938206559665
OPENEYE_Name	(19~{S})-10-[(~{E})-~{tert}-butoxyiminomethyl]-19-ethyl-19-hydroxy-7-methoxy-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione
SMILES	c1cc(cc2c1nc-3c(c2C=NOC(C)(C)C)Cn4c3cc5c(c4=O)COC(=O)C5(CC)O)OC
Canonical_SMILES	CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4ccc(cc4c(c3Cn1c2=O)/C=N/OC(C)(C)C)OC
InChI	1/C26H27N3O6/c1-6-26(32)19-10-21-22-17(12-29(21)23(30)18(19)13-34-24(26)31)16(11-27-35-25(2,3)4)15-9-14(33-5)7-8-20(15)28-22/h7-11,32H,6,12-13H2,1-5H3
InChI_3D	1S/C26H27N3O6/c1-6-26(32)19-10-21-22-17(12-29(21)23(30)18(19)13-34-24(26)31)16(11-27-35-25(2,3)4)15-9-14(33-5)7-8-20(15)28-22/h7-11,32H,6,12-13H2,1-5H3/b27-11+/t26-/m0/s1
AuxInfo	1/0/N:20,21,22,23,24,25,2,1,3,10,16,17,18,8,4,5,6,13,12,7,11,9,14,15,26,19,28,27,29,30,31,33,34,32,35/E:(2,3,4)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;d4;s5;s1s4;s2d3;d6;;s9d10;s10;d12;s13;;s5;s6;s13;s12s15;;;;;;s19s20;s21s22s23;d7s9;w16;s11s14s17;d14;d15;s15s18;s19;s8s24;s26s28;s1;s2;s3;s10;s16;s17;s17;s18;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s33;/rC:.8704,-1.5127,0;-.0014,-1.009,0;.8682,.5035,0;1.7408,.0045,0;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;2.598,2.2596,0;4.3475,.5248,0;7.8213,.5337,0;7.8357,-1.4818,0;9.6155,-3.5782,0;5.1827,4.7734,0;3.8147,5.1321,0;4.8239,3.4054,0;-.8664,1.4998,0;8.9683,-2.8159,0;4.3193,4.2688,0;2.6142,-1.5052,0;3.4613,2.7642,0;5.222,.0166,0;6.0805,1.5202,0;9.576,-1.466,0;8.6966,.0402,0;7.1974,-2.2516,0;-.8662,.4998,0;3.456,3.7642,0;.8715,-2.0127,0;-.4346,-1.2586,0;.8667,1.0035,0;6.0942,-1.9884,0;2.1636,2.5073,0;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;4.9304,5.2051,0;5.435,4.3417,0;5.6143,5.0257,0;3.383,4.8798,0;4.2464,5.3844,0;3.5624,5.5638,0;4.3923,3.1531,0;5.2556,3.6577,0;5.0762,2.9738,0;-.3664,1.4999,0;-.8666,1.9998,0;-1.3664,1.4996,0;9.3494,-2.4923,0;8.5871,-3.1395,0;7.3711,-2.7204,0;
Duplicates	CHEMBL109359
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109359.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109359.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109359.sdf