CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196284 (2539049)

Formula C₂₇H₂₆N₄O₃

MW 454.53

InChIKey WWEHDYZVSRCTHM-CYSPOYASNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 11

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 4.09

logP 4.8707

PSA 83.56

MR 134.571

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.3118

PM7_Total_Energy_ev -5296.09875

PM7_Electronic_Energy_ev -45971.0346

PM7_Dipole_Debye 5.32156

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.703

PM7_LUMO_Energy_ev -0.677

PM7_COSMO_Area_square_ang 486.84

PM7_COSMO_Volue_cubic_ang 555

PM7_Electron_Affinity_ev 0.677

PM7_Ionization_Energy_ev 8.703

PM7_Energy_Gap_ev 8.026

PM7_Global_Hardness_ev 4.013

PM7_Global_Softness_ev 0.24919013207077

PM7_Chemical_Potential_ev -4.69

PM7_Electronigativity_ev 4.69

PM7_Back_Donation_Energy_ev -1.00325

PM7_Electrophilicity_ev 2.740605532020932

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

SMILES C#Cc1ccc(c(c1)C(=O)Nc2ccc(cc2)CNC(=O)OCc3cccnc3)N4CCCC4

Canonical_SMILES C#Cc1ccc(c(c1)C(=O)Nc1ccc(cc1)CNC(=O)OCc1cccnc1)N1CCCC1

InChI 1/C27H26N4O3/c1-2-20-9-12-25(31-14-3-4-15-31)24(16-20)26(32)30-23-10-7-21(8-11-23)18-29-27(33)34-19-22-6-5-13-28-17-22/h1,5-13,16-17H,3-4,14-15,18-19H2,(H,29,33)(H,30,32)/f/h29-30H

InChI_3D 1S/C27H26N4O3/c1-2-20-9-12-25(31-14-3-4-15-31)24(16-20)26(32)30-23-10-7-21(8-11-23)18-29-27(33)34-19-22-6-5-13-28-17-22/h1,5-13,16-17H,3-4,14-15,18-19H2,(H,29,33)(H,30,32)

AuxInfo 1/1/N:1,2,22,23,3,5,6,7,4,9,10,8,12,24,25,11,13,26,27,14,16,17,19,15,18,20,21,28,31,30,29,32,33,34/E:(3,4)(7,8)(10,11)(14,15)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;;;d4;d6;s7;;s3;;s2s4d11;s11;s6d7;s5d13;s8d15;s9d10;s15;;;s22;s22;s23;s16;s17;d12s13;s18s24s25;s19s20;s21s26;d20;d21;s21s27;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s30;s31;/rC:13.6539,2.8489,0;12.7901,3.3527,0;-.8675,.4975,0;11.9336,4.8565,0;;6.0622,1.49,0;6.9275,-.0138,0;11.0653,5.3629,0;6.9335,1.9913,0;7.7988,.4875,0;11.0595,3.3578,0;-.8675,1.5027,0;.8675,1.5027,0;11.9263,3.8565,0;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;14.0858,2.597,0;-1.3001,.2469,0;12.3681,5.1039,0;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;11.058,2.8578,0;-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 CHEMBL5196284

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196284.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196284.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196284.sdf

Formula	C₂₇H₂₆N₄O₃
MW	454.53
InChIKey	WWEHDYZVSRCTHM-CYSPOYASNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	11
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	4.09
logP	4.8707
PSA	83.56
MR	134.571
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.3118
PM7_Total_Energy_ev	-5296.09875
PM7_Electronic_Energy_ev	-45971.0346
PM7_Dipole_Debye	5.32156
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.703
PM7_LUMO_Energy_ev	-0.677
PM7_COSMO_Area_square_ang	486.84
PM7_COSMO_Volue_cubic_ang	555
PM7_Electron_Affinity_ev	0.677
PM7_Ionization_Energy_ev	8.703
PM7_Energy_Gap_ev	8.026
PM7_Global_Hardness_ev	4.013
PM7_Global_Softness_ev	0.24919013207077
PM7_Chemical_Potential_ev	-4.69
PM7_Electronigativity_ev	4.69
PM7_Back_Donation_Energy_ev	-1.00325
PM7_Electrophilicity_ev	2.740605532020932
OPENEYE_Name	3-pyridylmethyl ~{N}-[[4-[(5-ethynyl-2-pyrrolidin-1-yl-benzoyl)amino]phenyl]methyl]carbamate
SMILES	C#Cc1ccc(c(c1)C(=O)Nc2ccc(cc2)CNC(=O)OCc3cccnc3)N4CCCC4
Canonical_SMILES	C#Cc1ccc(c(c1)C(=O)Nc1ccc(cc1)CNC(=O)OCc1cccnc1)N1CCCC1
InChI	1/C27H26N4O3/c1-2-20-9-12-25(31-14-3-4-15-31)24(16-20)26(32)30-23-10-7-21(8-11-23)18-29-27(33)34-19-22-6-5-13-28-17-22/h1,5-13,16-17H,3-4,14-15,18-19H2,(H,29,33)(H,30,32)/f/h29-30H
InChI_3D	1S/C27H26N4O3/c1-2-20-9-12-25(31-14-3-4-15-31)24(16-20)26(32)30-23-10-7-21(8-11-23)18-29-27(33)34-19-22-6-5-13-28-17-22/h1,5-13,16-17H,3-4,14-15,18-19H2,(H,29,33)(H,30,32)
AuxInfo	1/1/N:1,2,22,23,3,5,6,7,4,9,10,8,12,24,25,11,13,26,27,14,16,17,19,15,18,20,21,28,31,30,29,32,33,34/E:(3,4)(7,8)(10,11)(14,15)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;;;d4;d6;s7;;s3;;s2s4d11;s11;s6d7;s5d13;s8d15;s9d10;s15;;;s22;s22;s23;s16;s17;d12s13;s18s24s25;s19s20;s21s26;d20;d21;s21s27;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s30;s31;/rC:13.6539,2.8489,0;12.7901,3.3527,0;-.8675,.4975,0;11.9336,4.8565,0;;6.0622,1.49,0;6.9275,-.0138,0;11.0653,5.3629,0;6.9335,1.9913,0;7.7988,.4875,0;11.0595,3.3578,0;-.8675,1.5027,0;.8675,1.5027,0;11.9263,3.8565,0;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;14.0858,2.597,0;-1.3001,.2469,0;12.3681,5.1039,0;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;11.058,2.8578,0;-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	CHEMBL5196284
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196284.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196284.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196284.sdf