CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190260_p7 (2532446)

Formula C₂₆H₂₉N₄O₄

MW 461.54

InChIKey KUAGAHSYEFSVRD-MORMOODENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.24

logP 3.7414

PSA 85.2

MR 137.932

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 68.9902

PM7_Total_Energy_ev -5503.75671

PM7_Electronic_Energy_ev -49428.00862

PM7_Dipole_Debye 13.72978

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.112

PM7_LUMO_Energy_ev -3.738

PM7_COSMO_Area_square_ang 475.71

PM7_COSMO_Volue_cubic_ang 555.66

PM7_Electron_Affinity_ev 3.738

PM7_Ionization_Energy_ev 11.112

PM7_Energy_Gap_ev 7.374

PM7_Global_Hardness_ev 3.687

PM7_Global_Softness_ev 0.27122321670735017

PM7_Chemical_Potential_ev -7.425

PM7_Electronigativity_ev 7.425

PM7_Back_Donation_Energy_ev -0.92175

PM7_Electrophilicity_ev 7.476352725793328

OPENEYE_Name methyl 2-[(2-methoxybenzoyl)amino]-5-[[4-(2-pyridyl)piperazin-1-ium-1-yl]methyl]benzoate

SMILES c1ccc(c(c1)C(=O)Nc2ccc(cc2C(=O)OC)C[NH+]3CCN(CC3)c4ccccn4)OC

Canonical_SMILES COC(=O)c1cc(ccc1NC(=O)c1ccccc1OC)C[NH+]1CCN(CC1)c1ccccn1

InChI 1/C26H28N4O4/c1-33-23-8-4-3-7-20(23)25(31)28-22-11-10-19(17-21(22)26(32)34-2)18-29-13-15-30(16-14-29)24-9-5-6-12-27-24/h3-12,17H,13-16,18H2,1-2H3,(H,28,31)/p+1/fC26H29N4O4/h28-29H/q+1

InChI_3D 1S/C26H28N4O4/c1-33-23-8-4-3-7-20(23)25(31)28-22-11-10-19(17-21(22)26(32)34-2)18-29-13-15-30(16-14-29)24-9-5-6-12-27-24/h3-12,17H,13-16,18H2,1-2H3,(H,28,31)/p+1

AuxInfo 1/1/N:24,25,1,2,3,4,5,8,9,6,7,11,22,23,20,21,10,26,14,12,13,15,16,17,18,19,27,30,29,28,31,32,33,34/E:(13,14)(15,16)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;d6;s2;s3;;s4;d5;s10;s6d10;s7d13;d8s12;d9;s12;s13;;;s20;s21;;;s14;d11s17;s17s20s21;s22s23s26;s15s18;d18;d19;s16s24;s19s25;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;s30;s29;/rC:12.8377,1.3089,0;13.1807,.3695,0;;-.8675,.4975,0;11.8537,1.4873,0;6.5194,1.567,0;7.5085,1.3876,0;12.5331,-.3993,0;.8675,.4975,0;6.829,3.2742,0;-.8675,1.5027,0;11.2061,.7185,0;7.8181,3.0948,0;6.1847,2.5094,0;8.1628,2.1506,0;11.5425,-.2287,0;.8675,1.5027,0;9.4842,1.0308,0;8.4623,3.8596,0;2.5981,1.4952,0;1.7352,3.0001,0;3.4701,1.9952,0;2.6071,3.5001,0;11.2385,-1.9338,0;8.7664,5.5647,0;5.2007,2.6878,0;0,2.0104,0;1.735,2.0001,0;3.4788,3.0001,0;9.1468,1.9722,0;8.8377,.2679,0;9.4468,3.6841,0;10.8982,-.9935,0;8.1221,4.7999,0;13.1599,1.6913,0;13.673,.2825,0;0,-.5,0;-1.3001,.2469,0;11.6843,1.9577,0;6.1956,1.186,0;7.6758,.9165,0;12.7046,-.8689,0;1.3001,.2469,0;6.6596,3.7446,0;-1.3012,1.7514,0;2.2749,1.1137,0;2.9181,1.1109,0;1.5651,3.4703,0;1.2427,2.9139,0;3.6388,1.5245,0;3.963,2.0787,0;2.9281,3.8834,0;2.2861,3.8835,0;11.7086,-1.7637,0;10.7683,-2.1039,0;11.4086,-2.404,0;8.384,5.8869,0;9.1488,5.2426,0;9.0885,5.9472,0;5.29,3.1798,0;5.1115,2.1958,0;9.47,2.3536,0;3.6503,3.4698,0;

Duplicates CHEMBL5190260_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190260_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190260_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190260_p7.sdf

Formula	C₂₆H₂₉N₄O₄
MW	461.54
InChIKey	KUAGAHSYEFSVRD-MORMOODENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.24
logP	3.7414
PSA	85.2
MR	137.932
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	68.9902
PM7_Total_Energy_ev	-5503.75671
PM7_Electronic_Energy_ev	-49428.00862
PM7_Dipole_Debye	13.72978
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.112
PM7_LUMO_Energy_ev	-3.738
PM7_COSMO_Area_square_ang	475.71
PM7_COSMO_Volue_cubic_ang	555.66
PM7_Electron_Affinity_ev	3.738
PM7_Ionization_Energy_ev	11.112
PM7_Energy_Gap_ev	7.374
PM7_Global_Hardness_ev	3.687
PM7_Global_Softness_ev	0.27122321670735017
PM7_Chemical_Potential_ev	-7.425
PM7_Electronigativity_ev	7.425
PM7_Back_Donation_Energy_ev	-0.92175
PM7_Electrophilicity_ev	7.476352725793328
OPENEYE_Name	methyl 2-[(2-methoxybenzoyl)amino]-5-[[4-(2-pyridyl)piperazin-1-ium-1-yl]methyl]benzoate
SMILES	c1ccc(c(c1)C(=O)Nc2ccc(cc2C(=O)OC)C[NH+]3CCN(CC3)c4ccccn4)OC
Canonical_SMILES	COC(=O)c1cc(ccc1NC(=O)c1ccccc1OC)C[NH+]1CCN(CC1)c1ccccn1
InChI	1/C26H28N4O4/c1-33-23-8-4-3-7-20(23)25(31)28-22-11-10-19(17-21(22)26(32)34-2)18-29-13-15-30(16-14-29)24-9-5-6-12-27-24/h3-12,17H,13-16,18H2,1-2H3,(H,28,31)/p+1/fC26H29N4O4/h28-29H/q+1
InChI_3D	1S/C26H28N4O4/c1-33-23-8-4-3-7-20(23)25(31)28-22-11-10-19(17-21(22)26(32)34-2)18-29-13-15-30(16-14-29)24-9-5-6-12-27-24/h3-12,17H,13-16,18H2,1-2H3,(H,28,31)/p+1
AuxInfo	1/1/N:24,25,1,2,3,4,5,8,9,6,7,11,22,23,20,21,10,26,14,12,13,15,16,17,18,19,27,30,29,28,31,32,33,34/E:(13,14)(15,16)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;d6;s2;s3;;s4;d5;s10;s6d10;s7d13;d8s12;d9;s12;s13;;;s20;s21;;;s14;d11s17;s17s20s21;s22s23s26;s15s18;d18;d19;s16s24;s19s25;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;s30;s29;/rC:12.8377,1.3089,0;13.1807,.3695,0;;-.8675,.4975,0;11.8537,1.4873,0;6.5194,1.567,0;7.5085,1.3876,0;12.5331,-.3993,0;.8675,.4975,0;6.829,3.2742,0;-.8675,1.5027,0;11.2061,.7185,0;7.8181,3.0948,0;6.1847,2.5094,0;8.1628,2.1506,0;11.5425,-.2287,0;.8675,1.5027,0;9.4842,1.0308,0;8.4623,3.8596,0;2.5981,1.4952,0;1.7352,3.0001,0;3.4701,1.9952,0;2.6071,3.5001,0;11.2385,-1.9338,0;8.7664,5.5647,0;5.2007,2.6878,0;0,2.0104,0;1.735,2.0001,0;3.4788,3.0001,0;9.1468,1.9722,0;8.8377,.2679,0;9.4468,3.6841,0;10.8982,-.9935,0;8.1221,4.7999,0;13.1599,1.6913,0;13.673,.2825,0;0,-.5,0;-1.3001,.2469,0;11.6843,1.9577,0;6.1956,1.186,0;7.6758,.9165,0;12.7046,-.8689,0;1.3001,.2469,0;6.6596,3.7446,0;-1.3012,1.7514,0;2.2749,1.1137,0;2.9181,1.1109,0;1.5651,3.4703,0;1.2427,2.9139,0;3.6388,1.5245,0;3.963,2.0787,0;2.9281,3.8834,0;2.2861,3.8835,0;11.7086,-1.7637,0;10.7683,-2.1039,0;11.4086,-2.404,0;8.384,5.8869,0;9.1488,5.2426,0;9.0885,5.9472,0;5.29,3.1798,0;5.1115,2.1958,0;9.47,2.3536,0;3.6503,3.4698,0;
Duplicates	CHEMBL5190260_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190260_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190260_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190260_p7.sdf