CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197216 (2540077)

Formula C₂₃H₂₀N₄O₆

MW 448.43

InChIKey IMPFMZAWISXGHE-CATZCVBWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 3.32

logP 3.28628

PSA 147.04

MR 116.717

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.41675

PM7_Total_Energy_ev -5608.41227

PM7_Electronic_Energy_ev -41698.06955

PM7_Dipole_Debye 10.0784

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.832

PM7_LUMO_Energy_ev -1.336

PM7_COSMO_Area_square_ang 479.77

PM7_COSMO_Volue_cubic_ang 520.42

PM7_Electron_Affinity_ev 1.336

PM7_Ionization_Energy_ev 8.832

PM7_Energy_Gap_ev 7.496

PM7_Global_Hardness_ev 3.748

PM7_Global_Softness_ev 0.26680896478121663

PM7_Chemical_Potential_ev -5.084

PM7_Electronigativity_ev 5.084

PM7_Back_Donation_Energy_ev -0.937

PM7_Electrophilicity_ev 3.448113127001067

OPENEYE_Name 4-[5-[(~{E})-[[2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridyl]oxy]acetyl]hydrazono]methyl]-2-furyl]benzoic acid

SMILES C(#N)c1c(cc(nc1OCC(=O)NN=Cc2ccc(o2)c3ccc(cc3)C(=O)O)C)COC

Canonical_SMILES COCc1cc(C)nc(c1C#N)OCC(=O)N/N=C/c1ccc(o1)c1ccc(cc1)C(=O)O

InChI 1/C23H20N4O6/c1-14-9-17(12-31-2)19(10-24)22(26-14)32-13-21(28)27-25-11-18-7-8-20(33-18)15-3-5-16(6-4-15)23(29)30/h3-9,11H,12-13H2,1-2H3,(H,27,28)(H,29,30)/f/h27,29H

InChI_3D 1S/C23H20N4O6/c1-14-9-17(12-31-2)19(10-24)22(26-14)32-13-21(28)27-25-11-18-7-8-20(33-18)15-3-5-16(6-4-15)23(29)30/h3-9,11H,12-13H2,1-2H3,(H,27,28)(H,29,30)/b25-11+

AuxInfo 1/1/N:20,21,2,3,4,5,7,6,8,1,17,22,23,15,10,11,12,14,9,13,19,16,18,24,26,25,27,29,28,31,33,32,30/E:(3,4)(5,6)(29,30)/F:20,21,2,3,4,5,7,6,8,1,17,22,23,15,10,11,12,14,9,13,19,16,18,24,26,25,27,29,31,28,33,32,30/E:(3,4)(5,6)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;s6;;s1;s2d3;s4d5;d8s9;d6s10;d7;s8;d9;s14;s11;;s15;;s12;s19;t1;d15s16;w17;s19s26;d18;d19;s13s14;s18;s16s23;s21s22;s2;s3;s4;s5;s6;s7;s8;s17;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s27;s31;/rC:1.7328,-.0038,0;.701,10.2662,0;2.1035,9.2448,0;1.2927,11.0787,0;2.6952,10.0573,0;-.4793,8.5491,0;-.7902,7.5971,0;-.8675,.4975,0;.8675,.4975,0;1.1093,9.3533,0;2.2929,10.9784,0;;.5206,8.545,0;.0177,7.0052,0;-.8675,1.5027,0;.8675,1.5027,0;.0148,6.0052,0;2.8816,11.7868,0;1.7409,4.0001,0;-1.735,2.0001,0;-2,-1,0;0,-1,0;1.7379,3.0001,0;2.5981,-.505,0;0,2.0104,0;.8793,5.5027,0;.8764,4.5027,0;3.876,11.6811,0;2.6084,4.4976,0;.8316,7.5941,0;2.4759,12.7008,0;1.735,2.0001,0;-1,-1,0;.2037,10.3183,0;2.3056,8.7875,0;1.0885,11.5351,0;3.1923,10.003,0;-.772,8.9545,0;-1.2662,7.4439,0;-1.3001,.2469,0;-.419,5.7565,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;-2,-1.5,0;-2,-.5,0;-2.5,-1,0;0,-1.5,0;.5,-1,0;2.2379,2.9987,0;1.2379,3.0016,0;.4426,4.254,0;2.7702,13.105,0;

Duplicates CHEMBL5197216

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197216.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197216.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197216.sdf

Formula	C₂₃H₂₀N₄O₆
MW	448.43
InChIKey	IMPFMZAWISXGHE-CATZCVBWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	3.32
logP	3.28628
PSA	147.04
MR	116.717
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.41675
PM7_Total_Energy_ev	-5608.41227
PM7_Electronic_Energy_ev	-41698.06955
PM7_Dipole_Debye	10.0784
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.832
PM7_LUMO_Energy_ev	-1.336
PM7_COSMO_Area_square_ang	479.77
PM7_COSMO_Volue_cubic_ang	520.42
PM7_Electron_Affinity_ev	1.336
PM7_Ionization_Energy_ev	8.832
PM7_Energy_Gap_ev	7.496
PM7_Global_Hardness_ev	3.748
PM7_Global_Softness_ev	0.26680896478121663
PM7_Chemical_Potential_ev	-5.084
PM7_Electronigativity_ev	5.084
PM7_Back_Donation_Energy_ev	-0.937
PM7_Electrophilicity_ev	3.448113127001067
OPENEYE_Name	4-[5-[(~{E})-[[2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridyl]oxy]acetyl]hydrazono]methyl]-2-furyl]benzoic acid
SMILES	C(#N)c1c(cc(nc1OCC(=O)NN=Cc2ccc(o2)c3ccc(cc3)C(=O)O)C)COC
Canonical_SMILES	COCc1cc(C)nc(c1C#N)OCC(=O)N/N=C/c1ccc(o1)c1ccc(cc1)C(=O)O
InChI	1/C23H20N4O6/c1-14-9-17(12-31-2)19(10-24)22(26-14)32-13-21(28)27-25-11-18-7-8-20(33-18)15-3-5-16(6-4-15)23(29)30/h3-9,11H,12-13H2,1-2H3,(H,27,28)(H,29,30)/f/h27,29H
InChI_3D	1S/C23H20N4O6/c1-14-9-17(12-31-2)19(10-24)22(26-14)32-13-21(28)27-25-11-18-7-8-20(33-18)15-3-5-16(6-4-15)23(29)30/h3-9,11H,12-13H2,1-2H3,(H,27,28)(H,29,30)/b25-11+
AuxInfo	1/1/N:20,21,2,3,4,5,7,6,8,1,17,22,23,15,10,11,12,14,9,13,19,16,18,24,26,25,27,29,28,31,33,32,30/E:(3,4)(5,6)(29,30)/F:20,21,2,3,4,5,7,6,8,1,17,22,23,15,10,11,12,14,9,13,19,16,18,24,26,25,27,29,31,28,33,32,30/E:(3,4)(5,6)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;s6;;s1;s2d3;s4d5;d8s9;d6s10;d7;s8;d9;s14;s11;;s15;;s12;s19;t1;d15s16;w17;s19s26;d18;d19;s13s14;s18;s16s23;s21s22;s2;s3;s4;s5;s6;s7;s8;s17;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s27;s31;/rC:1.7328,-.0038,0;.701,10.2662,0;2.1035,9.2448,0;1.2927,11.0787,0;2.6952,10.0573,0;-.4793,8.5491,0;-.7902,7.5971,0;-.8675,.4975,0;.8675,.4975,0;1.1093,9.3533,0;2.2929,10.9784,0;;.5206,8.545,0;.0177,7.0052,0;-.8675,1.5027,0;.8675,1.5027,0;.0148,6.0052,0;2.8816,11.7868,0;1.7409,4.0001,0;-1.735,2.0001,0;-2,-1,0;0,-1,0;1.7379,3.0001,0;2.5981,-.505,0;0,2.0104,0;.8793,5.5027,0;.8764,4.5027,0;3.876,11.6811,0;2.6084,4.4976,0;.8316,7.5941,0;2.4759,12.7008,0;1.735,2.0001,0;-1,-1,0;.2037,10.3183,0;2.3056,8.7875,0;1.0885,11.5351,0;3.1923,10.003,0;-.772,8.9545,0;-1.2662,7.4439,0;-1.3001,.2469,0;-.419,5.7565,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;-2,-1.5,0;-2,-.5,0;-2.5,-1,0;0,-1.5,0;.5,-1,0;2.2379,2.9987,0;1.2379,3.0016,0;.4426,4.254,0;2.7702,13.105,0;
Duplicates	CHEMBL5197216
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197216.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197216.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197216.sdf