CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196146 (2538900)

Formula C₂₅H₂₆N₄O₃

MW 430.51

InChIKey FWYLPRFSGVXQAI-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.52

logP 4.8894

PSA 83.56

MR 126.636

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.33245

PM7_Total_Energy_ev -5051.90831

PM7_Electronic_Energy_ev -43111.05785

PM7_Dipole_Debye 5.56217

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.687

PM7_LUMO_Energy_ev -0.505

PM7_COSMO_Area_square_ang 456.17

PM7_COSMO_Volue_cubic_ang 520.46

PM7_Electron_Affinity_ev 0.505

PM7_Ionization_Energy_ev 8.687

PM7_Energy_Gap_ev 8.182

PM7_Global_Hardness_ev 4.091

PM7_Global_Softness_ev 0.24443901246638963

PM7_Chemical_Potential_ev -4.596

PM7_Electronigativity_ev 4.596

PM7_Back_Donation_Energy_ev -1.02275

PM7_Electrophilicity_ev 2.5816690295771205

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

SMILES c1ccc(c(c1)C(=O)Nc2ccc(cc2)CNC(=O)OCc3cccnc3)N4CCCC4

Canonical_SMILES O=C(OCc1cccnc1)NCc1ccc(cc1)NC(=O)c1ccccc1N1CCCC1

InChI 1/C25H26N4O3/c30-24(22-7-1-2-8-23(22)29-14-3-4-15-29)28-21-11-9-19(10-12-21)17-27-25(31)32-18-20-6-5-13-26-16-20/h1-2,5-13,16H,3-4,14-15,17-18H2,(H,27,31)(H,28,30)/f/h27-28H

InChI_3D 1S/C25H26N4O3/c30-24(22-7-1-2-8-23(22)29-14-3-4-15-29)28-21-11-9-19(10-12-21)17-27-25(31)32-18-20-6-5-13-26-16-20/h1-2,5-13,16H,3-4,14-15,17-18H2,(H,27,31)(H,28,30)

AuxInfo 1/1/N:1,2,20,21,3,5,4,8,6,7,9,10,11,22,23,12,24,25,14,15,17,13,16,18,19,26,29,28,27,30,31,32/E:(3,4)(9,10)(11,12)(14,15)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2;d6;s7;s3;;d4;s6d7;s5d12;d8s13;s9d10;s13;;;s20;s20;s21;s14;s15;d11s12;s16s22s23;s17s18;s19s24;d18;d19;s19s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s28;s29;/rC:11.9263,3.8565,0;11.9336,4.8565,0;-.8675,.4975,0;11.0595,3.3578,0;;6.0622,1.49,0;6.9275,-.0138,0;11.0653,5.3629,0;6.9335,1.9913,0;7.7988,.4875,0;-.8675,1.5027,0;.8675,1.5027,0;10.1912,3.8642,0;6.0636,.49,0;.8675,.4975,0;10.1897,4.8693,0;7.8062,1.4926,0;8.6744,2.9914,0;3.4648,-.0063,0;7.7405,5.7153,0;8.2437,6.5812,0;8.4094,4.972,0;9.2233,6.3725,0;5.1969,-.0088,0;1.7328,-.0038,0;0,2.0104,0;9.3258,5.3731,0;8.6729,1.9914,0;4.3301,-.5075,0;7.8091,3.4926,0;3.4663,.9937,0;2.5981,-.505,0;12.3582,3.6046,0;12.3681,5.1039,0;-1.3001,.2469,0;11.058,2.8578,0;0,-.5,0;5.6292,1.74,0;6.9261,-.5138,0;11.069,5.8629,0;6.9327,2.4913,0;8.2307,.2356,0;-1.3012,1.7514,0;1.3012,1.7514,0;7.3366,6.01,0;7.4055,5.3441,0;8.3988,7.0565,0;7.7874,6.7855,0;8.0042,4.679,0;8.6575,4.5379,0;9.7233,6.3716,0;9.2761,6.8697,0;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 CHEMBL5196146

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196146.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196146.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196146.sdf

Formula	C₂₅H₂₆N₄O₃
MW	430.51
InChIKey	FWYLPRFSGVXQAI-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.52
logP	4.8894
PSA	83.56
MR	126.636
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.33245
PM7_Total_Energy_ev	-5051.90831
PM7_Electronic_Energy_ev	-43111.05785
PM7_Dipole_Debye	5.56217
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.687
PM7_LUMO_Energy_ev	-0.505
PM7_COSMO_Area_square_ang	456.17
PM7_COSMO_Volue_cubic_ang	520.46
PM7_Electron_Affinity_ev	0.505
PM7_Ionization_Energy_ev	8.687
PM7_Energy_Gap_ev	8.182
PM7_Global_Hardness_ev	4.091
PM7_Global_Softness_ev	0.24443901246638963
PM7_Chemical_Potential_ev	-4.596
PM7_Electronigativity_ev	4.596
PM7_Back_Donation_Energy_ev	-1.02275
PM7_Electrophilicity_ev	2.5816690295771205
OPENEYE_Name	3-pyridylmethyl ~{N}-[[4-[(2-pyrrolidin-1-ylbenzoyl)amino]phenyl]methyl]carbamate
SMILES	c1ccc(c(c1)C(=O)Nc2ccc(cc2)CNC(=O)OCc3cccnc3)N4CCCC4
Canonical_SMILES	O=C(OCc1cccnc1)NCc1ccc(cc1)NC(=O)c1ccccc1N1CCCC1
InChI	1/C25H26N4O3/c30-24(22-7-1-2-8-23(22)29-14-3-4-15-29)28-21-11-9-19(10-12-21)17-27-25(31)32-18-20-6-5-13-26-16-20/h1-2,5-13,16H,3-4,14-15,17-18H2,(H,27,31)(H,28,30)/f/h27-28H
InChI_3D	1S/C25H26N4O3/c30-24(22-7-1-2-8-23(22)29-14-3-4-15-29)28-21-11-9-19(10-12-21)17-27-25(31)32-18-20-6-5-13-26-16-20/h1-2,5-13,16H,3-4,14-15,17-18H2,(H,27,31)(H,28,30)
AuxInfo	1/1/N:1,2,20,21,3,5,4,8,6,7,9,10,11,22,23,12,24,25,14,15,17,13,16,18,19,26,29,28,27,30,31,32/E:(3,4)(9,10)(11,12)(14,15)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2;d6;s7;s3;;d4;s6d7;s5d12;d8s13;s9d10;s13;;;s20;s20;s21;s14;s15;d11s12;s16s22s23;s17s18;s19s24;d18;d19;s19s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s28;s29;/rC:11.9263,3.8565,0;11.9336,4.8565,0;-.8675,.4975,0;11.0595,3.3578,0;;6.0622,1.49,0;6.9275,-.0138,0;11.0653,5.3629,0;6.9335,1.9913,0;7.7988,.4875,0;-.8675,1.5027,0;.8675,1.5027,0;10.1912,3.8642,0;6.0636,.49,0;.8675,.4975,0;10.1897,4.8693,0;7.8062,1.4926,0;8.6744,2.9914,0;3.4648,-.0063,0;7.7405,5.7153,0;8.2437,6.5812,0;8.4094,4.972,0;9.2233,6.3725,0;5.1969,-.0088,0;1.7328,-.0038,0;0,2.0104,0;9.3258,5.3731,0;8.6729,1.9914,0;4.3301,-.5075,0;7.8091,3.4926,0;3.4663,.9937,0;2.5981,-.505,0;12.3582,3.6046,0;12.3681,5.1039,0;-1.3001,.2469,0;11.058,2.8578,0;0,-.5,0;5.6292,1.74,0;6.9261,-.5138,0;11.069,5.8629,0;6.9327,2.4913,0;8.2307,.2356,0;-1.3012,1.7514,0;1.3012,1.7514,0;7.3366,6.01,0;7.4055,5.3441,0;8.3988,7.0565,0;7.7874,6.7855,0;8.0042,4.679,0;8.6575,4.5379,0;9.7233,6.3716,0;9.2761,6.8697,0;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	CHEMBL5196146
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196146.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196146.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196146.sdf