CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197081 (2539932)

Formula C₂₂H₂₄N₂O₆

MW 412.44

InChIKey AADUESPUFOFOET-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.07

logP 3.1565

PSA 95.86

MR 114.786

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -192.93994

PM7_Total_Energy_ev -5170.1389

PM7_Electronic_Energy_ev -42154.81551

PM7_Dipole_Debye 1.04037

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.7

PM7_LUMO_Energy_ev -0.953

PM7_COSMO_Area_square_ang 422.39

PM7_COSMO_Volue_cubic_ang 480.7

PM7_Electron_Affinity_ev 0.953

PM7_Ionization_Energy_ev 8.7

PM7_Energy_Gap_ev 7.747

PM7_Global_Hardness_ev 3.8735

PM7_Global_Softness_ev 0.258164450755131

PM7_Chemical_Potential_ev -4.8265

PM7_Electronigativity_ev 4.8265

PM7_Back_Donation_Energy_ev -0.968375

PM7_Electrophilicity_ev 3.006983638827933

OPENEYE_Name methyl 4-[(5-ethyl-8,9-dimethoxy-6-oxo-phenanthridin-4-yl)amino]-4-oxo-butanoate

SMILES c1cc2c3cc(c(cc3c(=O)n(c2c(c1)NC(=O)CCC(=O)OC)CC)OC)OC

Canonical_SMILES COC(=O)CCC(=O)Nc1cccc2c1n(CC)c(=O)c1c2cc(c(c1)OC)OC

InChI 1/C22H24N2O6/c1-5-24-21-13(7-6-8-16(21)23-19(25)9-10-20(26)30-4)14-11-17(28-2)18(29-3)12-15(14)22(24)27/h6-8,11-12H,5,9-10H2,1-4H3,(H,23,25)/f/h23H

InChI_3D 1S/C22H24N2O6/c1-5-24-21-13(7-6-8-16(21)23-19(25)9-10-20(26)30-4)14-11-17(28-2)18(29-3)12-15(14)22(24)27/h6-8,11-12H,5,9-10H2,1-4H3,(H,23,25)

AuxInfo 1/1/N:16,17,18,19,22,1,2,3,20,21,4,5,6,7,8,10,11,12,14,15,9,13,24,23,26,27,25,28,29,30/F:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4s6;d5s7;d6;d3s9;s4;s5d11;s8;;;;;;;s14;s15s20;s16;s9s13s22;s10s14;d13;d14;d15;s11s17;s12s18;s15s19;s1;s2;s3;s4;s5;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s24;/rC:.4981,-.8737,0;1.5058,-.8814,0;;3.5212,-.8973,0;4.5383,.8534,0;2.0078,-.0133,0;3.0202,-.024,0;3.5288,.8513,0;1.5098,.8605,0;.5098,.866,0;4.5328,-.9029,0;5.0414,-.0275,0;3.0288,1.7326,0;-.9841,1.7425,0;-2.8415,2.9875,0;.653,4.1195,0;6.0292,-1.7751,0;6.5446,.833,0;-3.718,1.4936,0;-1.4781,2.612,0;-1.972,3.4815,0;1.1502,3.2519,0;2.0203,1.7335,0;.0159,1.7355,0;3.5324,2.5965,0;-1.4902,.88,0;-3.704,3.4935,0;5.0292,-1.771,0;6.0414,-.0312,0;-2.8485,1.9875,0;.2453,-1.3051,0;1.754,-1.3155,0;-.5,.0035,0;3.2694,-1.3293,0;4.7889,1.2861,0;.2192,3.8709,0;1.0868,4.3681,0;.4044,4.5533,0;6.0313,-1.2751,0;6.0271,-2.2751,0;6.5292,-1.7772,0;6.1125,1.0846,0;6.9767,.5814,0;6.7962,1.265,0;-3.471,1.0588,0;-3.9649,1.9283,0;-4.1527,1.2466,0;-1.9128,2.365,0;-1.0433,2.8589,0;-1.5373,3.7284,0;-2.219,3.9162,0;.7164,3.0032,0;1.584,3.5005,0;.2689,2.1668,0;

Duplicates CHEMBL5197081

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197081.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197081.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197081.sdf

Formula	C₂₂H₂₄N₂O₆
MW	412.44
InChIKey	AADUESPUFOFOET-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.07
logP	3.1565
PSA	95.86
MR	114.786
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-192.93994
PM7_Total_Energy_ev	-5170.1389
PM7_Electronic_Energy_ev	-42154.81551
PM7_Dipole_Debye	1.04037
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.7
PM7_LUMO_Energy_ev	-0.953
PM7_COSMO_Area_square_ang	422.39
PM7_COSMO_Volue_cubic_ang	480.7
PM7_Electron_Affinity_ev	0.953
PM7_Ionization_Energy_ev	8.7
PM7_Energy_Gap_ev	7.747
PM7_Global_Hardness_ev	3.8735
PM7_Global_Softness_ev	0.258164450755131
PM7_Chemical_Potential_ev	-4.8265
PM7_Electronigativity_ev	4.8265
PM7_Back_Donation_Energy_ev	-0.968375
PM7_Electrophilicity_ev	3.006983638827933
OPENEYE_Name	methyl 4-[(5-ethyl-8,9-dimethoxy-6-oxo-phenanthridin-4-yl)amino]-4-oxo-butanoate
SMILES	c1cc2c3cc(c(cc3c(=O)n(c2c(c1)NC(=O)CCC(=O)OC)CC)OC)OC
Canonical_SMILES	COC(=O)CCC(=O)Nc1cccc2c1n(CC)c(=O)c1c2cc(c(c1)OC)OC
InChI	1/C22H24N2O6/c1-5-24-21-13(7-6-8-16(21)23-19(25)9-10-20(26)30-4)14-11-17(28-2)18(29-3)12-15(14)22(24)27/h6-8,11-12H,5,9-10H2,1-4H3,(H,23,25)/f/h23H
InChI_3D	1S/C22H24N2O6/c1-5-24-21-13(7-6-8-16(21)23-19(25)9-10-20(26)30-4)14-11-17(28-2)18(29-3)12-15(14)22(24)27/h6-8,11-12H,5,9-10H2,1-4H3,(H,23,25)
AuxInfo	1/1/N:16,17,18,19,22,1,2,3,20,21,4,5,6,7,8,10,11,12,14,15,9,13,24,23,26,27,25,28,29,30/F:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4s6;d5s7;d6;d3s9;s4;s5d11;s8;;;;;;;s14;s15s20;s16;s9s13s22;s10s14;d13;d14;d15;s11s17;s12s18;s15s19;s1;s2;s3;s4;s5;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s24;/rC:.4981,-.8737,0;1.5058,-.8814,0;;3.5212,-.8973,0;4.5383,.8534,0;2.0078,-.0133,0;3.0202,-.024,0;3.5288,.8513,0;1.5098,.8605,0;.5098,.866,0;4.5328,-.9029,0;5.0414,-.0275,0;3.0288,1.7326,0;-.9841,1.7425,0;-2.8415,2.9875,0;.653,4.1195,0;6.0292,-1.7751,0;6.5446,.833,0;-3.718,1.4936,0;-1.4781,2.612,0;-1.972,3.4815,0;1.1502,3.2519,0;2.0203,1.7335,0;.0159,1.7355,0;3.5324,2.5965,0;-1.4902,.88,0;-3.704,3.4935,0;5.0292,-1.771,0;6.0414,-.0312,0;-2.8485,1.9875,0;.2453,-1.3051,0;1.754,-1.3155,0;-.5,.0035,0;3.2694,-1.3293,0;4.7889,1.2861,0;.2192,3.8709,0;1.0868,4.3681,0;.4044,4.5533,0;6.0313,-1.2751,0;6.0271,-2.2751,0;6.5292,-1.7772,0;6.1125,1.0846,0;6.9767,.5814,0;6.7962,1.265,0;-3.471,1.0588,0;-3.9649,1.9283,0;-4.1527,1.2466,0;-1.9128,2.365,0;-1.0433,2.8589,0;-1.5373,3.7284,0;-2.219,3.9162,0;.7164,3.0032,0;1.584,3.5005,0;.2689,2.1668,0;
Duplicates	CHEMBL5197081
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197081.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197081.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197081.sdf