CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100282 (303)

Formula C₂₂H₂₂N₄O₄

MW 406.44

InChIKey LFUVFFDTTGHLMD-SPEPDGBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.07

logP 4.3962

PSA 115.57

MR 112.89

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.43007

PM7_Total_Energy_ev -4924.59221

PM7_Electronic_Energy_ev -38024.41436

PM7_Dipole_Debye 3.70348

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.076

PM7_LUMO_Energy_ev -0.801

PM7_COSMO_Area_square_ang 438.2

PM7_COSMO_Volue_cubic_ang 478.57

PM7_Electron_Affinity_ev 0.801

PM7_Ionization_Energy_ev 8.076

PM7_Energy_Gap_ev 7.275

PM7_Global_Hardness_ev 3.6375

PM7_Global_Softness_ev 0.27491408934707906

PM7_Chemical_Potential_ev -4.4385

PM7_Electronigativity_ev 4.4385

PM7_Back_Donation_Energy_ev -0.909375

PM7_Electrophilicity_ev 2.7079425773195878

OPENEYE_Name 3-pyridylmethyl ~{N}-[[4-[(2-amino-5-methoxy-phenyl)carbamoyl]phenyl]methyl]carbamate

SMILES c1cc(cnc1)COC(=O)NCc2ccc(cc2)C(=O)Nc3cc(ccc3N)OC

Canonical_SMILES COc1ccc(c(c1)NC(=O)c1ccc(cc1)CNC(=O)OCc1cccnc1)N

InChI 1/C22H22N4O4/c1-29-18-8-9-19(23)20(11-18)26-21(27)17-6-4-15(5-7-17)13-25-22(28)30-14-16-3-2-10-24-12-16/h2-12H,13-14,23H2,1H3,(H,25,28)(H,26,27)/f/h25-26H

InChI_3D 1S/C22H22N4O4/c1-29-18-8-9-19(23)20(11-18)26-21(27)17-6-4-15(5-7-17)13-25-22(28)30-14-16-3-2-10-24-12-16/h2-12H,13-14,23H2,1H3,(H,25,28)(H,26,27)

AuxInfo 1/1/N:20,1,4,5,6,2,3,8,7,10,9,11,21,22,13,14,12,17,15,16,18,19,24,23,26,25,27,28,29,30/E:(4,5)(6,7)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;d7;;s1;;s2d3;s5d6;s4d11;s7;s9d15;s8d9;s12;;;s13;s14;d10s11;s15;s16s18;s19s21;d18;d19;s17s20;s19s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s22;s22;s24;s24;s25;s26;/rC:-.8675,.4975,0;4.3244,-5.5204,0;2.5894,-5.5179,0;;4.3258,-4.5152,0;2.5908,-4.5127,0;1.7146,-10.0154,0;2.5837,-10.5206,0;3.4555,-9.0205,0;-.8675,1.5027,0;.8675,1.5027,0;3.4561,-6.0167,0;3.459,-4.0063,0;.8675,.4975,0;1.7204,-9.0154,0;2.5865,-8.5154,0;3.4586,-10.0257,0;3.4547,-7.0167,0;2.5966,-1.505,0;4.3202,-11.5282,0;3.4605,-3.0063,0;1.7328,-.0038,0;0,2.0104,0;.8559,-8.5129,0;2.5879,-7.5154,0;3.4619,-2.0063,0;4.32,-7.5179,0;1.7299,-2.0038,0;4.3231,-10.5282,0;2.5981,-.505,0;-1.3001,.2469,0;4.7566,-5.7717,0;2.1563,-5.7679,0;0,-.5,0;4.7599,-4.2671,0;2.1574,-4.2634,0;1.2805,-10.2635,0;2.5808,-11.0205,0;3.8885,-8.7705,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.8202,-11.5267,0;4.8202,-11.5296,0;4.3188,-12.0282,0;3.9605,-3.007,0;2.9605,-3.0055,0;1.4822,-.4364,0;1.9834,.4289,0;.8573,-8.0129,0;.4221,-8.7617,0;2.1553,-7.2648,0;3.8953,-1.7569,0;

Duplicates CHEMBL100282

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100282.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100282.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100282.sdf

Formula	C₂₂H₂₂N₄O₄
MW	406.44
InChIKey	LFUVFFDTTGHLMD-SPEPDGBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.07
logP	4.3962
PSA	115.57
MR	112.89
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.43007
PM7_Total_Energy_ev	-4924.59221
PM7_Electronic_Energy_ev	-38024.41436
PM7_Dipole_Debye	3.70348
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.076
PM7_LUMO_Energy_ev	-0.801
PM7_COSMO_Area_square_ang	438.2
PM7_COSMO_Volue_cubic_ang	478.57
PM7_Electron_Affinity_ev	0.801
PM7_Ionization_Energy_ev	8.076
PM7_Energy_Gap_ev	7.275
PM7_Global_Hardness_ev	3.6375
PM7_Global_Softness_ev	0.27491408934707906
PM7_Chemical_Potential_ev	-4.4385
PM7_Electronigativity_ev	4.4385
PM7_Back_Donation_Energy_ev	-0.909375
PM7_Electrophilicity_ev	2.7079425773195878
OPENEYE_Name	3-pyridylmethyl ~{N}-[[4-[(2-amino-5-methoxy-phenyl)carbamoyl]phenyl]methyl]carbamate
SMILES	c1cc(cnc1)COC(=O)NCc2ccc(cc2)C(=O)Nc3cc(ccc3N)OC
Canonical_SMILES	COc1ccc(c(c1)NC(=O)c1ccc(cc1)CNC(=O)OCc1cccnc1)N
InChI	1/C22H22N4O4/c1-29-18-8-9-19(23)20(11-18)26-21(27)17-6-4-15(5-7-17)13-25-22(28)30-14-16-3-2-10-24-12-16/h2-12H,13-14,23H2,1H3,(H,25,28)(H,26,27)/f/h25-26H
InChI_3D	1S/C22H22N4O4/c1-29-18-8-9-19(23)20(11-18)26-21(27)17-6-4-15(5-7-17)13-25-22(28)30-14-16-3-2-10-24-12-16/h2-12H,13-14,23H2,1H3,(H,25,28)(H,26,27)
AuxInfo	1/1/N:20,1,4,5,6,2,3,8,7,10,9,11,21,22,13,14,12,17,15,16,18,19,24,23,26,25,27,28,29,30/E:(4,5)(6,7)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;d7;;s1;;s2d3;s5d6;s4d11;s7;s9d15;s8d9;s12;;;s13;s14;d10s11;s15;s16s18;s19s21;d18;d19;s17s20;s19s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s22;s22;s24;s24;s25;s26;/rC:-.8675,.4975,0;4.3244,-5.5204,0;2.5894,-5.5179,0;;4.3258,-4.5152,0;2.5908,-4.5127,0;1.7146,-10.0154,0;2.5837,-10.5206,0;3.4555,-9.0205,0;-.8675,1.5027,0;.8675,1.5027,0;3.4561,-6.0167,0;3.459,-4.0063,0;.8675,.4975,0;1.7204,-9.0154,0;2.5865,-8.5154,0;3.4586,-10.0257,0;3.4547,-7.0167,0;2.5966,-1.505,0;4.3202,-11.5282,0;3.4605,-3.0063,0;1.7328,-.0038,0;0,2.0104,0;.8559,-8.5129,0;2.5879,-7.5154,0;3.4619,-2.0063,0;4.32,-7.5179,0;1.7299,-2.0038,0;4.3231,-10.5282,0;2.5981,-.505,0;-1.3001,.2469,0;4.7566,-5.7717,0;2.1563,-5.7679,0;0,-.5,0;4.7599,-4.2671,0;2.1574,-4.2634,0;1.2805,-10.2635,0;2.5808,-11.0205,0;3.8885,-8.7705,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.8202,-11.5267,0;4.8202,-11.5296,0;4.3188,-12.0282,0;3.9605,-3.007,0;2.9605,-3.0055,0;1.4822,-.4364,0;1.9834,.4289,0;.8573,-8.0129,0;.4221,-8.7617,0;2.1553,-7.2648,0;3.8953,-1.7569,0;
Duplicates	CHEMBL100282
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100282.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100282.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100282.sdf