CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193979 (2536538)

Formula C₂₆H₂₈N₄O₄

MW 460.53

InChIKey KTQOJTSXCUAHNH-LKHHGCNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.38

logP 4.898

PSA 92.79

MR 133.128

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.56384

PM7_Total_Energy_ev -5496.71771

PM7_Electronic_Energy_ev -47767.61363

PM7_Dipole_Debye 6.83051

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.34

PM7_LUMO_Energy_ev -0.536

PM7_COSMO_Area_square_ang 485.42

PM7_COSMO_Volue_cubic_ang 556.98

PM7_Electron_Affinity_ev 0.536

PM7_Ionization_Energy_ev 8.34

PM7_Energy_Gap_ev 7.804

PM7_Global_Hardness_ev 3.902

PM7_Global_Softness_ev 0.25627883136852897

PM7_Chemical_Potential_ev -4.438

PM7_Electronigativity_ev 4.438

PM7_Back_Donation_Energy_ev -0.9755

PM7_Electrophilicity_ev 2.5238139415684264

OPENEYE_Name 3-pyridylmethyl ~{N}-[[4-[(5-methoxy-2-pyrrolidin-1-yl-benzoyl)amino]phenyl]methyl]carbamate

SMILES c1cc(cnc1)COC(=O)NCc2ccc(cc2)NC(=O)c3cc(ccc3N4CCCC4)OC

Canonical_SMILES COc1ccc(c(c1)C(=O)Nc1ccc(cc1)CNC(=O)OCc1cccnc1)N1CCCC1

InChI 1/C26H28N4O4/c1-33-22-10-11-24(30-13-2-3-14-30)23(15-22)25(31)29-21-8-6-19(7-9-21)17-28-26(32)34-18-20-5-4-12-27-16-20/h4-12,15-16H,2-3,13-14,17-18H2,1H3,(H,28,32)(H,29,31)/f/h28-29H

InChI_3D 1S/C26H28N4O4/c1-33-22-10-11-24(30-13-2-3-14-30)23(15-22)25(31)29-21-8-6-19(7-9-21)17-28-26(32)34-18-20-5-4-12-27-16-20/h4-12,15-16H,2-3,13-14,17-18H2,1H3,(H,28,32)(H,29,31)

AuxInfo 1/1/N:24,20,21,1,2,3,4,6,7,8,5,10,22,23,9,11,25,26,13,14,16,17,12,15,18,19,27,30,29,28,31,32,33,34/E:(2,3)(6,7)(8,9)(13,14)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s4;d5;;s1;;s9;s3d4;s2d11;s5d12;s6d7;s8d9;s12;;;s20;s20;s21;;s13;s14;d10s11;s15s22s23;s16s18;s19s25;d18;d19;s17s24;s19s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s26;s26;s29;s30;/rC:-.8675,.4975,0;;6.0622,1.49,0;6.9275,-.0138,0;10.4086,4.9927,0;6.9335,1.9913,0;7.7988,.4875,0;11.2791,4.4901,0;10.4116,2.9875,0;-.8675,1.5027,0;.8675,1.5027,0;9.5411,3.4901,0;6.0636,.49,0;.8675,.4975,0;9.544,4.4902,0;7.8062,1.4926,0;11.2851,3.485,0;8.6744,2.9914,0;3.4648,-.0063,0;6.9448,6.5718,0;6.4427,5.7053,0;7.922,6.3599,0;7.1099,4.9583,0;13.0171,3.485,0;5.1969,-.0088,0;1.7328,-.0038,0;0,2.0104,0;8.0285,5.3651,0;8.6729,1.9914,0;4.3301,-.5075,0;7.8091,3.4926,0;3.4663,.9937,0;12.1511,2.985,0;2.5981,-.505,0;-1.3001,.2469,0;0,-.5,0;5.6292,1.74,0;6.9261,-.5138,0;10.4079,5.4927,0;6.9327,2.4913,0;8.2307,.2356,0;11.7114,4.7414,0;10.4102,2.4875,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.4885,6.7763,0;7.1008,7.0468,0;6.107,5.3347,0;6.0389,6.0001,0;7.9753,6.857,0;8.422,6.3598,0;7.3588,4.5246,0;6.7045,4.6657,0;12.7671,3.918,0;13.2671,3.0519,0;13.4501,3.735,0;5.4463,-.4422,0;4.9475,.4246,0;1.9834,.4289,0;1.4822,-.4364,0;9.1056,1.7408,0;4.3294,-1.0075,0;

Duplicates CHEMBL5193979

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193979.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193979.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193979.sdf

Formula	C₂₆H₂₈N₄O₄
MW	460.53
InChIKey	KTQOJTSXCUAHNH-LKHHGCNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.38
logP	4.898
PSA	92.79
MR	133.128
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.56384
PM7_Total_Energy_ev	-5496.71771
PM7_Electronic_Energy_ev	-47767.61363
PM7_Dipole_Debye	6.83051
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.34
PM7_LUMO_Energy_ev	-0.536
PM7_COSMO_Area_square_ang	485.42
PM7_COSMO_Volue_cubic_ang	556.98
PM7_Electron_Affinity_ev	0.536
PM7_Ionization_Energy_ev	8.34
PM7_Energy_Gap_ev	7.804
PM7_Global_Hardness_ev	3.902
PM7_Global_Softness_ev	0.25627883136852897
PM7_Chemical_Potential_ev	-4.438
PM7_Electronigativity_ev	4.438
PM7_Back_Donation_Energy_ev	-0.9755
PM7_Electrophilicity_ev	2.5238139415684264
OPENEYE_Name	3-pyridylmethyl ~{N}-[[4-[(5-methoxy-2-pyrrolidin-1-yl-benzoyl)amino]phenyl]methyl]carbamate
SMILES	c1cc(cnc1)COC(=O)NCc2ccc(cc2)NC(=O)c3cc(ccc3N4CCCC4)OC
Canonical_SMILES	COc1ccc(c(c1)C(=O)Nc1ccc(cc1)CNC(=O)OCc1cccnc1)N1CCCC1
InChI	1/C26H28N4O4/c1-33-22-10-11-24(30-13-2-3-14-30)23(15-22)25(31)29-21-8-6-19(7-9-21)17-28-26(32)34-18-20-5-4-12-27-16-20/h4-12,15-16H,2-3,13-14,17-18H2,1H3,(H,28,32)(H,29,31)/f/h28-29H
InChI_3D	1S/C26H28N4O4/c1-33-22-10-11-24(30-13-2-3-14-30)23(15-22)25(31)29-21-8-6-19(7-9-21)17-28-26(32)34-18-20-5-4-12-27-16-20/h4-12,15-16H,2-3,13-14,17-18H2,1H3,(H,28,32)(H,29,31)
AuxInfo	1/1/N:24,20,21,1,2,3,4,6,7,8,5,10,22,23,9,11,25,26,13,14,16,17,12,15,18,19,27,30,29,28,31,32,33,34/E:(2,3)(6,7)(8,9)(13,14)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s4;d5;;s1;;s9;s3d4;s2d11;s5d12;s6d7;s8d9;s12;;;s20;s20;s21;;s13;s14;d10s11;s15s22s23;s16s18;s19s25;d18;d19;s17s24;s19s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s26;s26;s29;s30;/rC:-.8675,.4975,0;;6.0622,1.49,0;6.9275,-.0138,0;10.4086,4.9927,0;6.9335,1.9913,0;7.7988,.4875,0;11.2791,4.4901,0;10.4116,2.9875,0;-.8675,1.5027,0;.8675,1.5027,0;9.5411,3.4901,0;6.0636,.49,0;.8675,.4975,0;9.544,4.4902,0;7.8062,1.4926,0;11.2851,3.485,0;8.6744,2.9914,0;3.4648,-.0063,0;6.9448,6.5718,0;6.4427,5.7053,0;7.922,6.3599,0;7.1099,4.9583,0;13.0171,3.485,0;5.1969,-.0088,0;1.7328,-.0038,0;0,2.0104,0;8.0285,5.3651,0;8.6729,1.9914,0;4.3301,-.5075,0;7.8091,3.4926,0;3.4663,.9937,0;12.1511,2.985,0;2.5981,-.505,0;-1.3001,.2469,0;0,-.5,0;5.6292,1.74,0;6.9261,-.5138,0;10.4079,5.4927,0;6.9327,2.4913,0;8.2307,.2356,0;11.7114,4.7414,0;10.4102,2.4875,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.4885,6.7763,0;7.1008,7.0468,0;6.107,5.3347,0;6.0389,6.0001,0;7.9753,6.857,0;8.422,6.3598,0;7.3588,4.5246,0;6.7045,4.6657,0;12.7671,3.918,0;13.2671,3.0519,0;13.4501,3.735,0;5.4463,-.4422,0;4.9475,.4246,0;1.9834,.4289,0;1.4822,-.4364,0;9.1056,1.7408,0;4.3294,-1.0075,0;
Duplicates	CHEMBL5193979
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193979.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193979.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193979.sdf