CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193967_t0 (2536526)

Formula C₂₀H₁₉N₃O₆

MW 397.39

InChIKey WKPUNFLALVIKQP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 52

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.16

logP 1.5183

PSA 111.91

MR 99.9065

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.48187

PM7_Total_Energy_ev -5040.54432

PM7_Electronic_Energy_ev -40317.6015

PM7_Dipole_Debye 8.52451

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.316

PM7_LUMO_Energy_ev -1.564

PM7_COSMO_Area_square_ang 386.51

PM7_COSMO_Volue_cubic_ang 433.55

PM7_Electron_Affinity_ev 1.564

PM7_Ionization_Energy_ev 8.316

PM7_Energy_Gap_ev 6.752

PM7_Global_Hardness_ev 3.376

PM7_Global_Softness_ev 0.2962085308056872

PM7_Chemical_Potential_ev -4.94

PM7_Electronigativity_ev 4.94

PM7_Back_Donation_Energy_ev -0.844

PM7_Electrophilicity_ev 3.6142772511848342

OPENEYE_Name (2~{S},5~{R},6~{R})-14-(2-ethoxyanilino)-5-hydroxy-3,7-dioxa-1,10-diazatetracyclo[7.7.0.0^{2,6}.0^{11,16}]hexadeca-9,11(16),13-triene-12,15-dione

SMILES c1ccc(c(c1)NC2=CC(=O)c3c(n4c(n3)COC5C4OCC5O)C2=O)OCC

Canonical_SMILES CCOc1ccccc1NC1=CC(=O)c2c(C1=O)n1c(n2)CO[C@H]2[C@@H]1OC[C@H]2O

InChI 1/C20H19N3O6/c1-2-27-14-6-4-3-5-10(14)21-11-7-12(24)16-17(18(11)26)23-15(22-16)9-28-19-13(25)8-29-20(19)23/h3-7,13,19-21,25H,2,8-9H2,1H3

InChI_3D 1S/C20H19N3O6/c1-2-27-14-6-4-3-5-10(14)21-11-7-12(24)16-17(18(11)26)23-15(22-16)9-28-19-13(25)8-29-20(19)23/h3-7,13,19-21,25H,2,8-9H2,1H3/t13-,19-,20+/m1/s1

AuxInfo 1/0/N:19,20,1,2,3,4,10,15,14,5,13,11,17,6,9,7,8,12,16,18,23,21,22,24,28,25,29,26,27/rA:48cCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;;s7s10;s8;d10s12;s9;;;s15s16;s16;;s19;s7d9;s8s9s18;s5s13;d11;d12;s14s16;s15s18;s17;s6s20;s1;s2;s3;s4;s10;s14;s14;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s23;s28;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;4.9793,.8656,0;4.9822,1.8656,0;6.5196,1.361,0;3.2472,.8707,0;4.1118,.3681,0;4.1177,2.3681,0;3.2502,1.8707,0;7.5144,1.4626,0;6.6847,4.6658,0;7.3384,3.1857,0;7.5492,4.1632,0;6.3436,3.0841,0;-1.7321,4.0104,0;-.866,3.5104,0;5.9294,.5537,0;5.9342,2.1718,0;2.3856,2.3732,0;4.1088,-.6319,0;4.1206,3.3681,0;7.9238,2.375,0;5.9396,3.9989,0;9.212,3.6176,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.8135,.622,0;7.478,.9639,0;7.9992,1.3402,0;6.9798,5.0694,0;6.3141,5.0015,0;7.8278,3.2882,0;7.7539,4.6194,0;5.8436,3.0856,0;-1.9821,3.5774,0;-2.1651,4.2604,0;-1.4821,4.4434,0;-.616,3.9434,0;-1.116,3.0774,0;2.3871,2.8732,0;9.5845,3.951,0;

Duplicates CHEMBL5193967_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193967_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193967_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193967_t0.sdf

Formula	C₂₀H₁₉N₃O₆
MW	397.39
InChIKey	WKPUNFLALVIKQP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	52
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.16
logP	1.5183
PSA	111.91
MR	99.9065
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.48187
PM7_Total_Energy_ev	-5040.54432
PM7_Electronic_Energy_ev	-40317.6015
PM7_Dipole_Debye	8.52451
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.316
PM7_LUMO_Energy_ev	-1.564
PM7_COSMO_Area_square_ang	386.51
PM7_COSMO_Volue_cubic_ang	433.55
PM7_Electron_Affinity_ev	1.564
PM7_Ionization_Energy_ev	8.316
PM7_Energy_Gap_ev	6.752
PM7_Global_Hardness_ev	3.376
PM7_Global_Softness_ev	0.2962085308056872
PM7_Chemical_Potential_ev	-4.94
PM7_Electronigativity_ev	4.94
PM7_Back_Donation_Energy_ev	-0.844
PM7_Electrophilicity_ev	3.6142772511848342
OPENEYE_Name	(2~{S},5~{R},6~{R})-14-(2-ethoxyanilino)-5-hydroxy-3,7-dioxa-1,10-diazatetracyclo[7.7.0.0^{2,6}.0^{11,16}]hexadeca-9,11(16),13-triene-12,15-dione
SMILES	c1ccc(c(c1)NC2=CC(=O)c3c(n4c(n3)COC5C4OCC5O)C2=O)OCC
Canonical_SMILES	CCOc1ccccc1NC1=CC(=O)c2c(C1=O)n1c(n2)CO[C@H]2[C@@H]1OC[C@H]2O
InChI	1/C20H19N3O6/c1-2-27-14-6-4-3-5-10(14)21-11-7-12(24)16-17(18(11)26)23-15(22-16)9-28-19-13(25)8-29-20(19)23/h3-7,13,19-21,25H,2,8-9H2,1H3
InChI_3D	1S/C20H19N3O6/c1-2-27-14-6-4-3-5-10(14)21-11-7-12(24)16-17(18(11)26)23-15(22-16)9-28-19-13(25)8-29-20(19)23/h3-7,13,19-21,25H,2,8-9H2,1H3/t13-,19-,20+/m1/s1
AuxInfo	1/0/N:19,20,1,2,3,4,10,15,14,5,13,11,17,6,9,7,8,12,16,18,23,21,22,24,28,25,29,26,27/rA:48cCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;;s7s10;s8;d10s12;s9;;;s15s16;s16;;s19;s7d9;s8s9s18;s5s13;d11;d12;s14s16;s15s18;s17;s6s20;s1;s2;s3;s4;s10;s14;s14;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s23;s28;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;4.9793,.8656,0;4.9822,1.8656,0;6.5196,1.361,0;3.2472,.8707,0;4.1118,.3681,0;4.1177,2.3681,0;3.2502,1.8707,0;7.5144,1.4626,0;6.6847,4.6658,0;7.3384,3.1857,0;7.5492,4.1632,0;6.3436,3.0841,0;-1.7321,4.0104,0;-.866,3.5104,0;5.9294,.5537,0;5.9342,2.1718,0;2.3856,2.3732,0;4.1088,-.6319,0;4.1206,3.3681,0;7.9238,2.375,0;5.9396,3.9989,0;9.212,3.6176,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.8135,.622,0;7.478,.9639,0;7.9992,1.3402,0;6.9798,5.0694,0;6.3141,5.0015,0;7.8278,3.2882,0;7.7539,4.6194,0;5.8436,3.0856,0;-1.9821,3.5774,0;-2.1651,4.2604,0;-1.4821,4.4434,0;-.616,3.9434,0;-1.116,3.0774,0;2.3871,2.8732,0;9.5845,3.951,0;
Duplicates	CHEMBL5193967_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193967_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193967_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193967_t0.sdf