CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192081_p7 (2534450)

Formula C₂₉H₃₆N₅O₄

MW 518.63

InChIKey YLFZSOVLOJKOPG-AFKOPERNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 74

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 77

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.57

logP 4.5181

PSA 97.23

MR 154.882

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.03018

PM7_Total_Energy_ev -6153.41577

PM7_Electronic_Energy_ev -64580.67189

PM7_Dipole_Debye 14.54504

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.096

PM7_LUMO_Energy_ev -3.368

PM7_COSMO_Area_square_ang 481.61

PM7_COSMO_Volue_cubic_ang 655.56

PM7_Electron_Affinity_ev 3.368

PM7_Ionization_Energy_ev 11.096

PM7_Energy_Gap_ev 7.728

PM7_Global_Hardness_ev 3.864

PM7_Global_Softness_ev 0.2587991718426501

PM7_Chemical_Potential_ev -7.232

PM7_Electronigativity_ev 7.232

PM7_Back_Donation_Energy_ev -0.966

PM7_Electrophilicity_ev 6.76783436853002

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

SMILES c1cc(cnc1)COC(=O)NCc2ccc(cc2)NC(=O)c3cc(ccc3N4CC[NH+](CC4)CCOC)C

Canonical_SMILES COCC[NH+]1CCN(CC1)c1ccc(cc1C(=O)Nc1ccc(cc1)CNC(=O)OCc1cccnc1)C

InChI 1/C29H35N5O4/c1-22-5-10-27(34-14-12-33(13-15-34)16-17-37-2)26(18-22)28(35)32-25-8-6-23(7-9-25)20-31-29(36)38-21-24-4-3-11-30-19-24/h3-11,18-19H,12-17,20-21H2,1-2H3,(H,31,36)(H,32,35)/p+1/fC29H36N5O4/h31-33H/q+1

InChI_3D 1S/C29H35N5O4/c1-22-5-10-27(34-14-12-33(13-15-34)16-17-37-2)26(18-22)28(35)32-25-8-6-23(7-9-25)20-31-29(36)38-21-24-4-3-11-30-19-24/h3-11,18-19H,12-17,20-21H2,1-2H3,(H,31,36)(H,32,35)/p+1

AuxInfo 1/1/N:24,25,1,2,3,4,5,7,8,6,10,22,23,20,21,28,29,9,11,26,27,14,13,15,17,12,16,18,19,30,34,33,32,31,35,36,38,37/E:(6,7)(8,9)(12,13)(14,15)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4;s5;;s1;;s9;s4d5;s3d9;s2d11;s6d12;s7d8;s12;;;;s20;s21;s14;;s13;s15;;s28;d10s11;s16s20s21;s22s23s28;s17s18;s19s26;d18;d19;s19s27;s25s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s33;s34;s32;/rC:-.8675,.4975,0;;2.5925,-10.5205,0;2.5908,-4.5025,0;4.3258,-4.505,0;1.7212,-10.0193,0;2.5894,-5.5077,0;4.3244,-5.5102,0;3.4578,-9.0167,0;-.8675,1.5027,0;.8675,1.5027,0;2.5865,-8.5154,0;3.459,-4.0063,0;3.4564,-10.0167,0;.8675,.4975,0;1.7138,-9.0141,0;3.4561,-6.0167,0;2.5879,-7.5154,0;2.5966,-1.505,0;.1982,-7.1414,0;-.6669,-8.6451,0;-.673,-6.6402,0;-1.5381,-8.1439,0;4.3231,-10.5154,0;-3.1681,-2.6747,0;3.4605,-3.0063,0;1.7328,-.0038,0;-2.1433,-5.4942,0;-2.4849,-4.5544,0;0,2.0104,0;.1969,-8.1414,0;-1.5455,-7.1389,0;3.4547,-7.0167,0;3.4619,-2.0063,0;1.7226,-7.0141,0;1.7299,-2.0038,0;2.5981,-.505,0;-2.8265,-3.6145,0;-1.3001,.2469,0;0,-.5,0;2.594,-11.0205,0;2.1585,-4.2512,0;4.7588,-4.255,0;1.2893,-10.2712,0;2.1553,-5.7558,0;4.7578,-5.7596,0;3.8908,-8.7667,0;-1.3012,1.7514,0;1.3012,1.7514,0;.6906,-7.2284,0;.3689,-6.6715,0;-.9874,-9.0289,0;-.3443,-9.027,0;-.3514,-6.2573,0;-.9935,-6.2564,0;-2.031,-8.0597,0;-1.7075,-8.6143,0;4.5725,-10.082,0;4.0738,-10.9488,0;4.7565,-10.7648,0;-2.6982,-2.5039,0;-3.6381,-2.8455,0;-3.339,-2.2048,0;3.9605,-3.007,0;2.9605,-3.0055,0;1.4822,-.4364,0;1.9834,.4289,0;-2.6132,-5.665,0;-1.6734,-5.3234,0;-2.015,-4.3836,0;-2.9548,-4.7252,0;3.8873,-7.2673,0;3.8953,-1.7569,0;-2.0376,-7.2274,0;

Duplicates CHEMBL5192081_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192081_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192081_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192081_p7.sdf

Formula	C₂₉H₃₆N₅O₄
MW	518.63
InChIKey	YLFZSOVLOJKOPG-AFKOPERNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	74
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	77
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.57
logP	4.5181
PSA	97.23
MR	154.882
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.03018
PM7_Total_Energy_ev	-6153.41577
PM7_Electronic_Energy_ev	-64580.67189
PM7_Dipole_Debye	14.54504
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.096
PM7_LUMO_Energy_ev	-3.368
PM7_COSMO_Area_square_ang	481.61
PM7_COSMO_Volue_cubic_ang	655.56
PM7_Electron_Affinity_ev	3.368
PM7_Ionization_Energy_ev	11.096
PM7_Energy_Gap_ev	7.728
PM7_Global_Hardness_ev	3.864
PM7_Global_Softness_ev	0.2587991718426501
PM7_Chemical_Potential_ev	-7.232
PM7_Electronigativity_ev	7.232
PM7_Back_Donation_Energy_ev	-0.966
PM7_Electrophilicity_ev	6.76783436853002
OPENEYE_Name	3-pyridylmethyl ~{N}-[[4-[[2-[4-(2-methoxyethyl)piperazin-4-ium-1-yl]-5-methyl-benzoyl]amino]phenyl]methyl]carbamate
SMILES	c1cc(cnc1)COC(=O)NCc2ccc(cc2)NC(=O)c3cc(ccc3N4CC[NH+](CC4)CCOC)C
Canonical_SMILES	COCC[NH+]1CCN(CC1)c1ccc(cc1C(=O)Nc1ccc(cc1)CNC(=O)OCc1cccnc1)C
InChI	1/C29H35N5O4/c1-22-5-10-27(34-14-12-33(13-15-34)16-17-37-2)26(18-22)28(35)32-25-8-6-23(7-9-25)20-31-29(36)38-21-24-4-3-11-30-19-24/h3-11,18-19H,12-17,20-21H2,1-2H3,(H,31,36)(H,32,35)/p+1/fC29H36N5O4/h31-33H/q+1
InChI_3D	1S/C29H35N5O4/c1-22-5-10-27(34-14-12-33(13-15-34)16-17-37-2)26(18-22)28(35)32-25-8-6-23(7-9-25)20-31-29(36)38-21-24-4-3-11-30-19-24/h3-11,18-19H,12-17,20-21H2,1-2H3,(H,31,36)(H,32,35)/p+1
AuxInfo	1/1/N:24,25,1,2,3,4,5,7,8,6,10,22,23,20,21,28,29,9,11,26,27,14,13,15,17,12,16,18,19,30,34,33,32,31,35,36,38,37/E:(6,7)(8,9)(12,13)(14,15)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4;s5;;s1;;s9;s4d5;s3d9;s2d11;s6d12;s7d8;s12;;;;s20;s21;s14;;s13;s15;;s28;d10s11;s16s20s21;s22s23s28;s17s18;s19s26;d18;d19;s19s27;s25s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s33;s34;s32;/rC:-.8675,.4975,0;;2.5925,-10.5205,0;2.5908,-4.5025,0;4.3258,-4.505,0;1.7212,-10.0193,0;2.5894,-5.5077,0;4.3244,-5.5102,0;3.4578,-9.0167,0;-.8675,1.5027,0;.8675,1.5027,0;2.5865,-8.5154,0;3.459,-4.0063,0;3.4564,-10.0167,0;.8675,.4975,0;1.7138,-9.0141,0;3.4561,-6.0167,0;2.5879,-7.5154,0;2.5966,-1.505,0;.1982,-7.1414,0;-.6669,-8.6451,0;-.673,-6.6402,0;-1.5381,-8.1439,0;4.3231,-10.5154,0;-3.1681,-2.6747,0;3.4605,-3.0063,0;1.7328,-.0038,0;-2.1433,-5.4942,0;-2.4849,-4.5544,0;0,2.0104,0;.1969,-8.1414,0;-1.5455,-7.1389,0;3.4547,-7.0167,0;3.4619,-2.0063,0;1.7226,-7.0141,0;1.7299,-2.0038,0;2.5981,-.505,0;-2.8265,-3.6145,0;-1.3001,.2469,0;0,-.5,0;2.594,-11.0205,0;2.1585,-4.2512,0;4.7588,-4.255,0;1.2893,-10.2712,0;2.1553,-5.7558,0;4.7578,-5.7596,0;3.8908,-8.7667,0;-1.3012,1.7514,0;1.3012,1.7514,0;.6906,-7.2284,0;.3689,-6.6715,0;-.9874,-9.0289,0;-.3443,-9.027,0;-.3514,-6.2573,0;-.9935,-6.2564,0;-2.031,-8.0597,0;-1.7075,-8.6143,0;4.5725,-10.082,0;4.0738,-10.9488,0;4.7565,-10.7648,0;-2.6982,-2.5039,0;-3.6381,-2.8455,0;-3.339,-2.2048,0;3.9605,-3.007,0;2.9605,-3.0055,0;1.4822,-.4364,0;1.9834,.4289,0;-2.6132,-5.665,0;-1.6734,-5.3234,0;-2.015,-4.3836,0;-2.9548,-4.7252,0;3.8873,-7.2673,0;3.8953,-1.7569,0;-2.0376,-7.2274,0;
Duplicates	CHEMBL5192081_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192081_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192081_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192081_p7.sdf