CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191048_p0 (2533320)

Formula C₂₆H₂₉N₅O₃

MW 459.55

InChIKey VMBGOURPMZPQKK-LKHHGCNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.53

logP 3.9789

PSA 86.8

MR 138.254

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.44124

PM7_Total_Energy_ev -5401.14147

PM7_Electronic_Energy_ev -47940.88644

PM7_Dipole_Debye 5.7865

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.886

PM7_LUMO_Energy_ev -0.678

PM7_COSMO_Area_square_ang 481.84

PM7_COSMO_Volue_cubic_ang 556.93

PM7_Electron_Affinity_ev 0.678

PM7_Ionization_Energy_ev 8.886

PM7_Energy_Gap_ev 8.208

PM7_Global_Hardness_ev 4.104

PM7_Global_Softness_ev 0.24366471734892786

PM7_Chemical_Potential_ev -4.782

PM7_Electronigativity_ev 4.782

PM7_Back_Donation_Energy_ev -1.026

PM7_Electrophilicity_ev 2.786004385964912

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

SMILES c1ccc(c(c1)C(=O)Nc2ccc(cc2)CNC(=O)OCc3cccnc3)N4CCN(CC4)C

Canonical_SMILES CN1CCN(CC1)c1ccccc1C(=O)Nc1ccc(cc1)CNC(=O)OCc1cccnc1

InChI 1/C26H29N5O3/c1-30-13-15-31(16-14-30)24-7-3-2-6-23(24)25(32)29-22-10-8-20(9-11-22)18-28-26(33)34-19-21-5-4-12-27-17-21/h2-12,17H,13-16,18-19H2,1H3,(H,28,33)(H,29,32)/f/h28-29H

InChI_3D 1S/C26H29N5O3/c1-30-13-15-31(16-14-30)24-7-3-2-6-23(24)25(32)29-22-10-8-20(9-11-22)18-28-26(33)34-19-21-5-4-12-27-17-21/h2-12,17H,13-16,18-19H2,1H3,(H,28,33)(H,29,32)

AuxInfo 1/1/N:24,1,2,3,5,4,8,6,7,9,10,11,22,23,20,21,12,25,26,14,15,17,13,16,18,19,27,31,30,29,28,32,33,34/E:(8,9)(10,11)(13,14)(15,16)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2;d6;s7;s3;;d4;s6d7;s5d12;d8s13;s9d10;s13;;;;s20;s21;;s14;s15;d11s12;s16s20s21;s22s23s24;s17s18;s19s25;d18;d19;s19s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s26;s26;s30;s31;/rC:3.4553,-10.7667,0;2.5914,-11.2705,0;-.8675,.4975,0;3.4567,-9.7667,0;;2.5908,-4.5025,0;4.3258,-4.505,0;1.7201,-10.7693,0;2.5894,-5.5077,0;4.3244,-5.5102,0;-.8675,1.5027,0;.8675,1.5027,0;2.5854,-9.2654,0;3.459,-4.0063,0;.8675,.4975,0;1.7127,-9.7641,0;3.4561,-6.0167,0;2.5879,-7.5154,0;2.5966,-1.505,0;.8472,-8.2654,0;-.0179,-9.7691,0;-.024,-7.7642,0;-.8891,-9.2679,0;-1.7632,-7.7643,0;3.4605,-3.0063,0;1.7328,-.0038,0;0,2.0104,0;.8459,-9.2654,0;-.8965,-8.263,0;3.4547,-7.0167,0;3.4619,-2.0063,0;1.7226,-7.0141,0;1.7299,-2.0038,0;2.5981,-.505,0;3.8887,-11.0161,0;2.5929,-11.7705,0;-1.3001,.2469,0;3.8897,-9.5167,0;0,-.5,0;2.1585,-4.2512,0;4.7588,-4.255,0;1.2883,-11.0212,0;2.1553,-5.7558,0;4.7578,-5.7596,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3396,-8.3524,0;1.0179,-7.7955,0;-.3384,-10.1529,0;.3047,-10.1511,0;.2976,-7.3813,0;-.3445,-7.3804,0;-1.382,-9.1837,0;-1.0585,-9.7383,0;-1.5139,-7.3309,0;-2.0126,-8.1976,0;-2.1966,-7.5149,0;3.9605,-3.007,0;2.9605,-3.0055,0;1.4822,-.4364,0;1.9834,.4289,0;3.8873,-7.2673,0;3.8953,-1.7569,0;

Duplicates CHEMBL5191048_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191048_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191048_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191048_p0.sdf

Formula	C₂₆H₂₉N₅O₃
MW	459.55
InChIKey	VMBGOURPMZPQKK-LKHHGCNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.53
logP	3.9789
PSA	86.8
MR	138.254
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.44124
PM7_Total_Energy_ev	-5401.14147
PM7_Electronic_Energy_ev	-47940.88644
PM7_Dipole_Debye	5.7865
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.886
PM7_LUMO_Energy_ev	-0.678
PM7_COSMO_Area_square_ang	481.84
PM7_COSMO_Volue_cubic_ang	556.93
PM7_Electron_Affinity_ev	0.678
PM7_Ionization_Energy_ev	8.886
PM7_Energy_Gap_ev	8.208
PM7_Global_Hardness_ev	4.104
PM7_Global_Softness_ev	0.24366471734892786
PM7_Chemical_Potential_ev	-4.782
PM7_Electronigativity_ev	4.782
PM7_Back_Donation_Energy_ev	-1.026
PM7_Electrophilicity_ev	2.786004385964912
OPENEYE_Name	3-pyridylmethyl ~{N}-[[4-[[2-(4-methylpiperazin-1-yl)benzoyl]amino]phenyl]methyl]carbamate
SMILES	c1ccc(c(c1)C(=O)Nc2ccc(cc2)CNC(=O)OCc3cccnc3)N4CCN(CC4)C
Canonical_SMILES	CN1CCN(CC1)c1ccccc1C(=O)Nc1ccc(cc1)CNC(=O)OCc1cccnc1
InChI	1/C26H29N5O3/c1-30-13-15-31(16-14-30)24-7-3-2-6-23(24)25(32)29-22-10-8-20(9-11-22)18-28-26(33)34-19-21-5-4-12-27-17-21/h2-12,17H,13-16,18-19H2,1H3,(H,28,33)(H,29,32)/f/h28-29H
InChI_3D	1S/C26H29N5O3/c1-30-13-15-31(16-14-30)24-7-3-2-6-23(24)25(32)29-22-10-8-20(9-11-22)18-28-26(33)34-19-21-5-4-12-27-17-21/h2-12,17H,13-16,18-19H2,1H3,(H,28,33)(H,29,32)
AuxInfo	1/1/N:24,1,2,3,5,4,8,6,7,9,10,11,22,23,20,21,12,25,26,14,15,17,13,16,18,19,27,31,30,29,28,32,33,34/E:(8,9)(10,11)(13,14)(15,16)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2;d6;s7;s3;;d4;s6d7;s5d12;d8s13;s9d10;s13;;;;s20;s21;;s14;s15;d11s12;s16s20s21;s22s23s24;s17s18;s19s25;d18;d19;s19s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s26;s26;s30;s31;/rC:3.4553,-10.7667,0;2.5914,-11.2705,0;-.8675,.4975,0;3.4567,-9.7667,0;;2.5908,-4.5025,0;4.3258,-4.505,0;1.7201,-10.7693,0;2.5894,-5.5077,0;4.3244,-5.5102,0;-.8675,1.5027,0;.8675,1.5027,0;2.5854,-9.2654,0;3.459,-4.0063,0;.8675,.4975,0;1.7127,-9.7641,0;3.4561,-6.0167,0;2.5879,-7.5154,0;2.5966,-1.505,0;.8472,-8.2654,0;-.0179,-9.7691,0;-.024,-7.7642,0;-.8891,-9.2679,0;-1.7632,-7.7643,0;3.4605,-3.0063,0;1.7328,-.0038,0;0,2.0104,0;.8459,-9.2654,0;-.8965,-8.263,0;3.4547,-7.0167,0;3.4619,-2.0063,0;1.7226,-7.0141,0;1.7299,-2.0038,0;2.5981,-.505,0;3.8887,-11.0161,0;2.5929,-11.7705,0;-1.3001,.2469,0;3.8897,-9.5167,0;0,-.5,0;2.1585,-4.2512,0;4.7588,-4.255,0;1.2883,-11.0212,0;2.1553,-5.7558,0;4.7578,-5.7596,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3396,-8.3524,0;1.0179,-7.7955,0;-.3384,-10.1529,0;.3047,-10.1511,0;.2976,-7.3813,0;-.3445,-7.3804,0;-1.382,-9.1837,0;-1.0585,-9.7383,0;-1.5139,-7.3309,0;-2.0126,-8.1976,0;-2.1966,-7.5149,0;3.9605,-3.007,0;2.9605,-3.0055,0;1.4822,-.4364,0;1.9834,.4289,0;3.8873,-7.2673,0;3.8953,-1.7569,0;
Duplicates	CHEMBL5191048_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191048_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191048_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191048_p0.sdf