CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198901_p0 (2541853)

Formula C₂₈H₃₄N₆O₄

MW 518.61

InChIKey YNEHDLYTCXJMDF-WUSLAWIHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 75

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 1.5

logP 4.1589

PSA 122.05

MR 153.357

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.99522

PM7_Total_Energy_ev -6195.59805

PM7_Electronic_Energy_ev -63411.675

PM7_Dipole_Debye 3.51816

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.14

PM7_LUMO_Energy_ev -0.477

PM7_COSMO_Area_square_ang 484.08

PM7_COSMO_Volue_cubic_ang 652

PM7_Electron_Affinity_ev 0.477

PM7_Ionization_Energy_ev 8.14

PM7_Energy_Gap_ev 7.663

PM7_Global_Hardness_ev 3.8315

PM7_Global_Softness_ev 0.26099438862064467

PM7_Chemical_Potential_ev -4.3085

PM7_Electronigativity_ev 4.3085

PM7_Back_Donation_Energy_ev -0.957875

PM7_Electrophilicity_ev 2.422441896124233

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

SMILES c1cc(cnc1)COC(=O)NCc2ccc(cc2)NC(=O)c3cc(ccc3N4CCN(CC4)CCOC)N

Canonical_SMILES COCCN1CCN(CC1)c1ccc(cc1C(=O)Nc1ccc(cc1)CNC(=O)OCc1cccnc1)N

InChI 1/C28H34N6O4/c1-37-16-15-33-11-13-34(14-12-33)26-9-6-23(29)17-25(26)27(35)32-24-7-4-21(5-8-24)19-31-28(36)38-20-22-3-2-10-30-18-22/h2-10,17-18H,11-16,19-20,29H2,1H3,(H,31,36)(H,32,35)/f/h31-32H

InChI_3D 1S/C28H34N6O4/c1-37-16-15-33-11-13-34(14-12-33)26-9-6-23(29)17-25(26)27(35)32-24-7-4-21(5-8-24)19-31-28(36)38-20-22-3-2-10-30-18-22/h2-10,17-18H,11-16,19-20,29H2,1H3,(H,31,36)(H,32,35)

AuxInfo 1/1/N:24,1,2,3,4,8,6,7,5,10,22,23,20,21,27,28,9,11,25,26,13,14,17,16,12,15,18,19,32,29,34,33,31,30,35,36,38,37/E:(4,5)(7,8)(11,12)(13,14)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s4;d5;;s1;;s9;s3d4;s2d11;s5d12;s6d7;s8d9;s12;;;;s20;s21;;s13;s14;;s27;d10s11;s15s20s21;s22s23s27;s17;s16s18;s19s25;d18;d19;s19s26;s24s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s32;s32;s33;s34;/rC:-.8675,.4975,0;;6.0637,1.4874,0;5.1983,2.9912,0;11.9262,3.8591,0;6.9349,1.9888,0;6.0696,3.4926,0;11.9291,4.8643,0;10.1941,4.8694,0;-.8675,1.5027,0;.8675,1.5027,0;10.1912,3.8642,0;5.1998,1.9912,0;.8675,.4975,0;11.0572,3.3642,0;6.9423,2.9939,0;11.0631,5.3746,0;8.6744,2.9914,0;3.4648,-.0063,0;10.1855,1.8691,0;11.9203,1.8641,0;10.1826,.864,0;11.9174,.859,0;11.0369,-3.646,0;4.333,1.4925,0;1.7328,-.0038,0;11.0456,-.646,0;11.0427,-1.646,0;0,2.0104,0;11.0543,2.3642,0;11.0485,.354,0;11.066,6.3746,0;7.8091,3.4926,0;3.4663,.9937,0;8.6729,1.9914,0;4.3301,-.5075,0;2.5981,-.505,0;11.0398,-2.646,0;-1.3001,.2469,0;0,-.5,0;6.0622,.9874,0;4.7653,3.2412,0;12.3581,3.6073,0;7.3668,1.7369,0;6.0689,3.9926,0;12.3636,5.1118,0;9.7611,5.1194,0;-1.3012,1.7514,0;1.3012,1.7514,0;10.0167,2.3397,0;9.6928,1.7841,0;12.4125,1.7763,0;12.0918,2.3337,0;9.6906,.9532,0;10.0084,.3953,0;12.0888,.3893,0;12.4099,.9453,0;10.5369,-3.6446,0;11.5369,-3.6475,0;11.0354,-4.146,0;4.0837,1.9258,0;4.5824,1.0591,0;1.9834,.4289,0;1.4822,-.4364,0;11.5456,-.6475,0;10.5456,-.6446,0;10.5427,-1.6446,0;11.5427,-1.6475,0;10.6337,6.6258,0;11.4997,6.6233,0;7.8098,3.9926,0;3.0336,1.2444,0;

Duplicates CHEMBL5198901_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198901_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198901_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198901_p0.sdf

Formula	C₂₈H₃₄N₆O₄
MW	518.61
InChIKey	YNEHDLYTCXJMDF-WUSLAWIHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	75
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	1.5
logP	4.1589
PSA	122.05
MR	153.357
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.99522
PM7_Total_Energy_ev	-6195.59805
PM7_Electronic_Energy_ev	-63411.675
PM7_Dipole_Debye	3.51816
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.14
PM7_LUMO_Energy_ev	-0.477
PM7_COSMO_Area_square_ang	484.08
PM7_COSMO_Volue_cubic_ang	652
PM7_Electron_Affinity_ev	0.477
PM7_Ionization_Energy_ev	8.14
PM7_Energy_Gap_ev	7.663
PM7_Global_Hardness_ev	3.8315
PM7_Global_Softness_ev	0.26099438862064467
PM7_Chemical_Potential_ev	-4.3085
PM7_Electronigativity_ev	4.3085
PM7_Back_Donation_Energy_ev	-0.957875
PM7_Electrophilicity_ev	2.422441896124233
OPENEYE_Name	3-pyridylmethyl ~{N}-[[4-[[5-amino-2-[4-(2-methoxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate
SMILES	c1cc(cnc1)COC(=O)NCc2ccc(cc2)NC(=O)c3cc(ccc3N4CCN(CC4)CCOC)N
Canonical_SMILES	COCCN1CCN(CC1)c1ccc(cc1C(=O)Nc1ccc(cc1)CNC(=O)OCc1cccnc1)N
InChI	1/C28H34N6O4/c1-37-16-15-33-11-13-34(14-12-33)26-9-6-23(29)17-25(26)27(35)32-24-7-4-21(5-8-24)19-31-28(36)38-20-22-3-2-10-30-18-22/h2-10,17-18H,11-16,19-20,29H2,1H3,(H,31,36)(H,32,35)/f/h31-32H
InChI_3D	1S/C28H34N6O4/c1-37-16-15-33-11-13-34(14-12-33)26-9-6-23(29)17-25(26)27(35)32-24-7-4-21(5-8-24)19-31-28(36)38-20-22-3-2-10-30-18-22/h2-10,17-18H,11-16,19-20,29H2,1H3,(H,31,36)(H,32,35)
AuxInfo	1/1/N:24,1,2,3,4,8,6,7,5,10,22,23,20,21,27,28,9,11,25,26,13,14,17,16,12,15,18,19,32,29,34,33,31,30,35,36,38,37/E:(4,5)(7,8)(11,12)(13,14)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s4;d5;;s1;;s9;s3d4;s2d11;s5d12;s6d7;s8d9;s12;;;;s20;s21;;s13;s14;;s27;d10s11;s15s20s21;s22s23s27;s17;s16s18;s19s25;d18;d19;s19s26;s24s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s32;s32;s33;s34;/rC:-.8675,.4975,0;;6.0637,1.4874,0;5.1983,2.9912,0;11.9262,3.8591,0;6.9349,1.9888,0;6.0696,3.4926,0;11.9291,4.8643,0;10.1941,4.8694,0;-.8675,1.5027,0;.8675,1.5027,0;10.1912,3.8642,0;5.1998,1.9912,0;.8675,.4975,0;11.0572,3.3642,0;6.9423,2.9939,0;11.0631,5.3746,0;8.6744,2.9914,0;3.4648,-.0063,0;10.1855,1.8691,0;11.9203,1.8641,0;10.1826,.864,0;11.9174,.859,0;11.0369,-3.646,0;4.333,1.4925,0;1.7328,-.0038,0;11.0456,-.646,0;11.0427,-1.646,0;0,2.0104,0;11.0543,2.3642,0;11.0485,.354,0;11.066,6.3746,0;7.8091,3.4926,0;3.4663,.9937,0;8.6729,1.9914,0;4.3301,-.5075,0;2.5981,-.505,0;11.0398,-2.646,0;-1.3001,.2469,0;0,-.5,0;6.0622,.9874,0;4.7653,3.2412,0;12.3581,3.6073,0;7.3668,1.7369,0;6.0689,3.9926,0;12.3636,5.1118,0;9.7611,5.1194,0;-1.3012,1.7514,0;1.3012,1.7514,0;10.0167,2.3397,0;9.6928,1.7841,0;12.4125,1.7763,0;12.0918,2.3337,0;9.6906,.9532,0;10.0084,.3953,0;12.0888,.3893,0;12.4099,.9453,0;10.5369,-3.6446,0;11.5369,-3.6475,0;11.0354,-4.146,0;4.0837,1.9258,0;4.5824,1.0591,0;1.9834,.4289,0;1.4822,-.4364,0;11.5456,-.6475,0;10.5456,-.6446,0;10.5427,-1.6446,0;11.5427,-1.6475,0;10.6337,6.6258,0;11.4997,6.6233,0;7.8098,3.9926,0;3.0336,1.2444,0;
Duplicates	CHEMBL5198901_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198901_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198901_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198901_p0.sdf