CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105716 (5930)

Formula C₁₈H₂₀N₂O₅

MW 344.37

InChIKey JVWWPRHIXMFAED-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.49

logP 2.3278

PSA 88.7

MR 92.0857

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.31566

PM7_Total_Energy_ev -4328.92928

PM7_Electronic_Energy_ev -32760.60552

PM7_Dipole_Debye 4.18858

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.23

PM7_LUMO_Energy_ev -0.902

PM7_COSMO_Area_square_ang 355.19

PM7_COSMO_Volue_cubic_ang 399.94

PM7_Electron_Affinity_ev 0.902

PM7_Ionization_Energy_ev 9.23

PM7_Energy_Gap_ev 8.328

PM7_Global_Hardness_ev 4.164

PM7_Global_Softness_ev 0.24015369836695485

PM7_Chemical_Potential_ev -5.066

PM7_Electronigativity_ev 5.066

PM7_Back_Donation_Energy_ev -1.041

PM7_Electrophilicity_ev 3.081695004803074

OPENEYE_Name ~{O}10-~{tert}-butyl ~{O}4-methyl (1~{R},12~{S})-7-oxo-5,10-diazatetracyclo[7.4.0.0^{1,12}.0^{2,6}]trideca-2(6),3,8-triene-4,10-dicarboxylate

SMILES c1c2c([nH]c1C(=O)OC)C(=O)C=C3C24CC4CN3C(=O)OC(C)(C)C

Canonical_SMILES COC(=O)c1cc2c([nH]1)C(=O)C=C1[C@]32C[C@@H]3CN1C(=O)OC(C)(C)C

InChI 1/C18H20N2O5/c1-17(2,3)25-16(23)20-8-9-7-18(9)10-5-11(15(22)24-4)19-14(10)12(21)6-13(18)20/h5-6,9,19H,7-8H2,1-4H3

InChI_3D 1S/C18H20N2O5/c1-17(2,3)25-16(23)20-8-9-7-18(9)10-5-11(15(22)24-4)19-14(10)12(21)6-13(18)20/h5-6,9,19H,7-8H2,1-4H3/t9-,18-/m1/s1

AuxInfo 1/0/N:14,15,16,17,1,5,10,11,12,2,4,6,7,3,8,9,18,13,19,20,21,22,23,24,25/E:(1,2,3)/rA:45cCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHH/rB:s1;d2;d1;;s3s5;d5;s4;;;;s10s11;s2s7s10s12;;;;;s14s15s16;s3s4;s7s9s11;d6;d8;d9;s8s17;s9s18;s1;s5;s10;s10;s11;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s19;/rC:.9208,-.4105,0;1.5962,.3381,0;1.0926,1.2117,0;;2.6119,2.0879,0;1.6009,2.0879,0;3.1146,1.2117,0;-.8664,-.4994,0;5.3932,2.186,0;2.3171,-.6213,0;4.2098,.0088,0;3.2935,-.4051,0;2.6181,.3323,0;6.6589,4.5093,0;6.5926,3.0967,0;5.2462,4.5756,0;-2.5984,-.4982,0;5.9194,3.8362,0;.1063,1.0028,0;4.0991,1.0079,0;1.1018,2.9544,0;-.8671,-1.4994,0;6.3459,1.8822,0;-1.7321,.0012,0;5.1799,3.163,0;1.0244,-.8997,0;2.8625,2.5206,0;2.3388,-1.1208,0;1.8214,-.5559,0;4.6983,.1155,0;4.3669,-.4659,0;3.4513,-.8795,0;6.3223,4.8791,0;6.9955,4.1396,0;7.0286,4.8459,0;6.9623,3.4333,0;6.2228,2.7601,0;6.9292,2.727,0;4.8765,4.239,0;5.6159,4.9122,0;4.9096,4.9454,0;-2.8481,-.065,0;-2.3487,-.9314,0;-3.0316,-.7479,0;-.265,1.3377,0;

Duplicates CHEMBL105716;CHEMBL293412;CHEMBL1081390

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105716.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105716.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105716.sdf

Formula	C₁₈H₂₀N₂O₅
MW	344.37
InChIKey	JVWWPRHIXMFAED-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.49
logP	2.3278
PSA	88.7
MR	92.0857
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.31566
PM7_Total_Energy_ev	-4328.92928
PM7_Electronic_Energy_ev	-32760.60552
PM7_Dipole_Debye	4.18858
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.23
PM7_LUMO_Energy_ev	-0.902
PM7_COSMO_Area_square_ang	355.19
PM7_COSMO_Volue_cubic_ang	399.94
PM7_Electron_Affinity_ev	0.902
PM7_Ionization_Energy_ev	9.23
PM7_Energy_Gap_ev	8.328
PM7_Global_Hardness_ev	4.164
PM7_Global_Softness_ev	0.24015369836695485
PM7_Chemical_Potential_ev	-5.066
PM7_Electronigativity_ev	5.066
PM7_Back_Donation_Energy_ev	-1.041
PM7_Electrophilicity_ev	3.081695004803074
OPENEYE_Name	~{O}10-~{tert}-butyl ~{O}4-methyl (1~{R},12~{S})-7-oxo-5,10-diazatetracyclo[7.4.0.0^{1,12}.0^{2,6}]trideca-2(6),3,8-triene-4,10-dicarboxylate
SMILES	c1c2c([nH]c1C(=O)OC)C(=O)C=C3C24CC4CN3C(=O)OC(C)(C)C
Canonical_SMILES	COC(=O)c1cc2c([nH]1)C(=O)C=C1[C@]32C[C@@H]3CN1C(=O)OC(C)(C)C
InChI	1/C18H20N2O5/c1-17(2,3)25-16(23)20-8-9-7-18(9)10-5-11(15(22)24-4)19-14(10)12(21)6-13(18)20/h5-6,9,19H,7-8H2,1-4H3
InChI_3D	1S/C18H20N2O5/c1-17(2,3)25-16(23)20-8-9-7-18(9)10-5-11(15(22)24-4)19-14(10)12(21)6-13(18)20/h5-6,9,19H,7-8H2,1-4H3/t9-,18-/m1/s1
AuxInfo	1/0/N:14,15,16,17,1,5,10,11,12,2,4,6,7,3,8,9,18,13,19,20,21,22,23,24,25/E:(1,2,3)/rA:45cCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHH/rB:s1;d2;d1;;s3s5;d5;s4;;;;s10s11;s2s7s10s12;;;;;s14s15s16;s3s4;s7s9s11;d6;d8;d9;s8s17;s9s18;s1;s5;s10;s10;s11;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s19;/rC:.9208,-.4105,0;1.5962,.3381,0;1.0926,1.2117,0;;2.6119,2.0879,0;1.6009,2.0879,0;3.1146,1.2117,0;-.8664,-.4994,0;5.3932,2.186,0;2.3171,-.6213,0;4.2098,.0088,0;3.2935,-.4051,0;2.6181,.3323,0;6.6589,4.5093,0;6.5926,3.0967,0;5.2462,4.5756,0;-2.5984,-.4982,0;5.9194,3.8362,0;.1063,1.0028,0;4.0991,1.0079,0;1.1018,2.9544,0;-.8671,-1.4994,0;6.3459,1.8822,0;-1.7321,.0012,0;5.1799,3.163,0;1.0244,-.8997,0;2.8625,2.5206,0;2.3388,-1.1208,0;1.8214,-.5559,0;4.6983,.1155,0;4.3669,-.4659,0;3.4513,-.8795,0;6.3223,4.8791,0;6.9955,4.1396,0;7.0286,4.8459,0;6.9623,3.4333,0;6.2228,2.7601,0;6.9292,2.727,0;4.8765,4.239,0;5.6159,4.9122,0;4.9096,4.9454,0;-2.8481,-.065,0;-2.3487,-.9314,0;-3.0316,-.7479,0;-.265,1.3377,0;
Duplicates	CHEMBL105716;CHEMBL293412;CHEMBL1081390
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105716.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105716.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105716.sdf