CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198405 (2541326)

Formula C₂₅H₂₅ClN₄O₃

MW 464.95

InChIKey GLFJQJAVPXEXRT-LKHHGCNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 33

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 4.14

logP 5.5428

PSA 83.56

MR 131.646

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.59438

PM7_Total_Energy_ev -5305.41081

PM7_Electronic_Energy_ev -45284.14987

PM7_Dipole_Debye 5.17106

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.824

PM7_LUMO_Energy_ev -0.821

PM7_COSMO_Area_square_ang 475.7

PM7_COSMO_Volue_cubic_ang 545.64

PM7_Electron_Affinity_ev 0.821

PM7_Ionization_Energy_ev 8.824

PM7_Energy_Gap_ev 8.003

PM7_Global_Hardness_ev 4.0015

PM7_Global_Softness_ev 0.24990628514307134

PM7_Chemical_Potential_ev -4.8225

PM7_Electronigativity_ev 4.8225

PM7_Back_Donation_Energy_ev -1.000375

PM7_Electrophilicity_ev 2.9059735411720604

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

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

Canonical_SMILES O=C(OCc1cccnc1)NCc1ccc(cc1)NC(=O)c1cc(Cl)ccc1N1CCCC1

InChI 1/C25H25ClN4O3/c26-20-7-10-23(30-12-1-2-13-30)22(14-20)24(31)29-21-8-5-18(6-9-21)16-28-25(32)33-17-19-4-3-11-27-15-19/h3-11,14-15H,1-2,12-13,16-17H2,(H,28,32)(H,29,31)/f/h28-29H

InChI_3D 1S/C25H25ClN4O3/c26-20-7-10-23(30-12-1-2-13-30)22(14-20)24(31)29-21-8-5-18(6-9-21)16-28-25(32)33-17-19-4-3-11-27-15-19/h3-11,14-15H,1-2,12-13,16-17H2,(H,28,32)(H,29,31)

AuxInfo 1/1/N:20,21,1,2,3,4,8,6,7,5,10,22,23,9,11,24,25,13,14,17,16,12,15,18,19,33,26,29,28,27,30,31,32/E:(1,2)(5,6)(8,9)(12,13)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s4;d5;;s1;;s9;s3d4;s2d11;s5d12;s6d7;s8d9;s12;;;s20;s20;s21;s13;s14;d10s11;s15s22s23;s16s18;s19s24;d18;d19;s19s25;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s28;s29;/rC:-.8675,.4975,0;;6.0622,1.49,0;6.9275,-.0138,0;11.0587,5.3667,0;6.9335,1.9913,0;7.7988,.4875,0;11.9292,4.8641,0;11.0617,3.3616,0;-.8675,1.5027,0;.8675,1.5027,0;10.1912,3.8642,0;6.0636,.49,0;.8675,.4975,0;10.1941,4.8642,0;7.8062,1.4926,0;11.9351,3.859,0;8.6744,2.9914,0;3.4648,-.0063,0;8.2444,6.5709,0;7.7423,5.7043,0;9.2216,6.3589,0;8.4095,4.9574,0;5.1969,-.0088,0;1.7328,-.0038,0;0,2.0104,0;9.328,5.3642,0;8.6729,1.9914,0;4.3301,-.5075,0;7.8091,3.4926,0;3.4663,.9937,0;2.5981,-.505,0;12.8012,3.359,0;-1.3001,.2469,0;0,-.5,0;5.6292,1.74,0;6.9261,-.5138,0;11.0579,5.8667,0;6.9327,2.4913,0;8.2307,.2356,0;12.3615,5.1154,0;11.0602,2.8616,0;-1.3012,1.7514,0;1.3012,1.7514,0;7.7881,6.7753,0;8.4004,7.0459,0;7.4066,5.3338,0;7.3385,5.9991,0;9.2749,6.8561,0;9.7216,6.3589,0;8.6584,4.5237,0;8.0041,4.6648,0;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 CHEMBL5198405

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198405.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198405.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198405.sdf

Formula	C₂₅H₂₅ClN₄O₃
MW	464.95
InChIKey	GLFJQJAVPXEXRT-LKHHGCNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	33
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	4.14
logP	5.5428
PSA	83.56
MR	131.646
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.59438
PM7_Total_Energy_ev	-5305.41081
PM7_Electronic_Energy_ev	-45284.14987
PM7_Dipole_Debye	5.17106
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.824
PM7_LUMO_Energy_ev	-0.821
PM7_COSMO_Area_square_ang	475.7
PM7_COSMO_Volue_cubic_ang	545.64
PM7_Electron_Affinity_ev	0.821
PM7_Ionization_Energy_ev	8.824
PM7_Energy_Gap_ev	8.003
PM7_Global_Hardness_ev	4.0015
PM7_Global_Softness_ev	0.24990628514307134
PM7_Chemical_Potential_ev	-4.8225
PM7_Electronigativity_ev	4.8225
PM7_Back_Donation_Energy_ev	-1.000375
PM7_Electrophilicity_ev	2.9059735411720604
OPENEYE_Name	3-pyridylmethyl ~{N}-[[4-[(5-chloro-2-pyrrolidin-1-yl-benzoyl)amino]phenyl]methyl]carbamate
SMILES	c1cc(cnc1)COC(=O)NCc2ccc(cc2)NC(=O)c3cc(ccc3N4CCCC4)Cl
Canonical_SMILES	O=C(OCc1cccnc1)NCc1ccc(cc1)NC(=O)c1cc(Cl)ccc1N1CCCC1
InChI	1/C25H25ClN4O3/c26-20-7-10-23(30-12-1-2-13-30)22(14-20)24(31)29-21-8-5-18(6-9-21)16-28-25(32)33-17-19-4-3-11-27-15-19/h3-11,14-15H,1-2,12-13,16-17H2,(H,28,32)(H,29,31)/f/h28-29H
InChI_3D	1S/C25H25ClN4O3/c26-20-7-10-23(30-12-1-2-13-30)22(14-20)24(31)29-21-8-5-18(6-9-21)16-28-25(32)33-17-19-4-3-11-27-15-19/h3-11,14-15H,1-2,12-13,16-17H2,(H,28,32)(H,29,31)
AuxInfo	1/1/N:20,21,1,2,3,4,8,6,7,5,10,22,23,9,11,24,25,13,14,17,16,12,15,18,19,33,26,29,28,27,30,31,32/E:(1,2)(5,6)(8,9)(12,13)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s4;d5;;s1;;s9;s3d4;s2d11;s5d12;s6d7;s8d9;s12;;;s20;s20;s21;s13;s14;d10s11;s15s22s23;s16s18;s19s24;d18;d19;s19s25;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s28;s29;/rC:-.8675,.4975,0;;6.0622,1.49,0;6.9275,-.0138,0;11.0587,5.3667,0;6.9335,1.9913,0;7.7988,.4875,0;11.9292,4.8641,0;11.0617,3.3616,0;-.8675,1.5027,0;.8675,1.5027,0;10.1912,3.8642,0;6.0636,.49,0;.8675,.4975,0;10.1941,4.8642,0;7.8062,1.4926,0;11.9351,3.859,0;8.6744,2.9914,0;3.4648,-.0063,0;8.2444,6.5709,0;7.7423,5.7043,0;9.2216,6.3589,0;8.4095,4.9574,0;5.1969,-.0088,0;1.7328,-.0038,0;0,2.0104,0;9.328,5.3642,0;8.6729,1.9914,0;4.3301,-.5075,0;7.8091,3.4926,0;3.4663,.9937,0;2.5981,-.505,0;12.8012,3.359,0;-1.3001,.2469,0;0,-.5,0;5.6292,1.74,0;6.9261,-.5138,0;11.0579,5.8667,0;6.9327,2.4913,0;8.2307,.2356,0;12.3615,5.1154,0;11.0602,2.8616,0;-1.3012,1.7514,0;1.3012,1.7514,0;7.7881,6.7753,0;8.4004,7.0459,0;7.4066,5.3338,0;7.3385,5.9991,0;9.2749,6.8561,0;9.7216,6.3589,0;8.6584,4.5237,0;8.0041,4.6648,0;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	CHEMBL5198405
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198405.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198405.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198405.sdf