CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199657_p7 (2542645)

Formula C₂₉H₃₄N₅O₃

MW 500.62

InChIKey KOYLPNACSINQDI-QNXAGMBWNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 71

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.58

logP 5.1158

PSA 88

MR 151.524

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 113.38514

PM7_Total_Energy_ev -5830.72035

PM7_Electronic_Energy_ev -59757.01841

PM7_Dipole_Debye 14.74759

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.019

PM7_LUMO_Energy_ev -3.005

PM7_COSMO_Area_square_ang 476.84

PM7_COSMO_Volue_cubic_ang 640.74

PM7_Electron_Affinity_ev 3.005

PM7_Ionization_Energy_ev 11.019

PM7_Energy_Gap_ev 8.014

PM7_Global_Hardness_ev 4.007

PM7_Global_Softness_ev 0.2495632642874969

PM7_Chemical_Potential_ev -7.012

PM7_Electronigativity_ev 7.012

PM7_Back_Donation_Energy_ev -1.00175

PM7_Electrophilicity_ev 6.135281257798852

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

SMILES c1ccc(c(c1)C(=O)Nc2ccc(cc2)CNC(=O)OCc3cccnc3)N4CC[NH+](CC4)C5CCC5

Canonical_SMILES O=C(OCc1cccnc1)NCc1ccc(cc1)NC(=O)c1ccccc1N1CC[NH+](CC1)C1CCC1

InChI 1/C29H33N5O3/c35-28(26-8-1-2-9-27(26)34-17-15-33(16-18-34)25-6-3-7-25)32-24-12-10-22(11-13-24)20-31-29(36)37-21-23-5-4-14-30-19-23/h1-2,4-5,8-14,19,25H,3,6-7,15-18,20-21H2,(H,31,36)(H,32,35)/p+1/fC29H34N5O3/h31-33H/q+1

InChI_3D 1S/C29H33N5O3/c35-28(26-8-1-2-9-27(26)34-17-15-33(16-18-34)25-6-3-7-25)32-24-12-10-22(11-13-24)20-31-29(36)37-21-23-5-4-14-30-19-23/h1-2,4-5,8-14,19,25H,3,6-7,15-18,20-21H2,(H,31,36)(H,32,35)/p+1

AuxInfo 1/1/N:1,2,20,3,5,21,22,4,8,6,7,9,10,11,25,26,23,24,12,28,29,14,15,17,27,13,16,18,19,30,34,33,32,31,35,36,37/E:(6,7)(10,11)(12,13)(15,16)(17,18)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2;d6;s7;s3;;d4;s6d7;s5d12;d8s13;s9d10;s13;;;s20;s20;;;s23;s24;s21s22;s14;s15;d11s12;s16s23s24;s25s26s27;s17s18;s19s28;d18;d19;s19s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s29;s29;s33;s34;s32;/rC:11.9203,3.8669,0;12.7885,3.3707,0;-.8675,.4975,0;11.0535,3.3681,0;;6.9275,-.0138,0;6.0622,1.49,0;12.79,2.3655,0;7.7988,.4875,0;6.9335,1.9913,0;-.8675,1.5027,0;.8675,1.5027,0;11.055,2.3629,0;6.0636,.49,0;.8675,.4975,0;11.9233,1.8565,0;7.8062,1.4926,0;9.5382,1.4901,0;3.4648,-.0063,0;10.925,-3.9027,0;11.5681,-3.1369,0;10.1592,-3.2595,0;11.0581,.3576,0;12.7929,.3602,0;11.0596,-.6475,0;12.7944,-.6449,0;10.8024,-2.4938,0;5.1969,-.0088,0;1.7328,-.0038,0;0,2.0104,0;11.9248,.8565,0;11.9278,-1.1537,0;8.6729,1.9914,0;4.3301,-.5075,0;9.5368,.4901,0;3.4663,.9937,0;2.5981,-.505,0;11.9195,4.3669,0;13.2208,3.622,0;-1.3001,.2469,0;10.6205,3.6181,0;0,-.5,0;6.9261,-.5138,0;5.6292,1.74,0;13.2241,2.1175,0;8.2307,.2356,0;6.9327,2.4913,0;-1.3012,1.7514,0;1.3012,1.7514,0;10.6035,-4.2855,0;11.3079,-4.2242,0;11.951,-3.4584,0;11.8897,-2.754,0;9.7764,-2.938,0;9.8377,-3.6424,0;10.8873,.8275,0;10.5658,.2705,0;13.2855,.2746,0;12.9624,.8306,0;10.5673,-.5604,0;10.8875,-1.1169,0;12.968,-1.1138,0;13.2865,-.5564,0;10.4195,-2.1722,0;5.4463,-.4422,0;4.9475,.4246,0;1.4822,-.4364,0;1.9834,.4289,0;8.6736,2.4914,0;4.3294,-1.0075,0;12.2505,-1.5356,0;

Duplicates CHEMBL5199657_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199657_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199657_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199657_p7.sdf

Formula	C₂₉H₃₄N₅O₃
MW	500.62
InChIKey	KOYLPNACSINQDI-QNXAGMBWNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	71
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.58
logP	5.1158
PSA	88
MR	151.524
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	113.38514
PM7_Total_Energy_ev	-5830.72035
PM7_Electronic_Energy_ev	-59757.01841
PM7_Dipole_Debye	14.74759
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.019
PM7_LUMO_Energy_ev	-3.005
PM7_COSMO_Area_square_ang	476.84
PM7_COSMO_Volue_cubic_ang	640.74
PM7_Electron_Affinity_ev	3.005
PM7_Ionization_Energy_ev	11.019
PM7_Energy_Gap_ev	8.014
PM7_Global_Hardness_ev	4.007
PM7_Global_Softness_ev	0.2495632642874969
PM7_Chemical_Potential_ev	-7.012
PM7_Electronigativity_ev	7.012
PM7_Back_Donation_Energy_ev	-1.00175
PM7_Electrophilicity_ev	6.135281257798852
OPENEYE_Name	3-pyridylmethyl ~{N}-[[4-[[2-(4-cyclobutylpiperazin-4-ium-1-yl)benzoyl]amino]phenyl]methyl]carbamate
SMILES	c1ccc(c(c1)C(=O)Nc2ccc(cc2)CNC(=O)OCc3cccnc3)N4CC[NH+](CC4)C5CCC5
Canonical_SMILES	O=C(OCc1cccnc1)NCc1ccc(cc1)NC(=O)c1ccccc1N1CC[NH+](CC1)C1CCC1
InChI	1/C29H33N5O3/c35-28(26-8-1-2-9-27(26)34-17-15-33(16-18-34)25-6-3-7-25)32-24-12-10-22(11-13-24)20-31-29(36)37-21-23-5-4-14-30-19-23/h1-2,4-5,8-14,19,25H,3,6-7,15-18,20-21H2,(H,31,36)(H,32,35)/p+1/fC29H34N5O3/h31-33H/q+1
InChI_3D	1S/C29H33N5O3/c35-28(26-8-1-2-9-27(26)34-17-15-33(16-18-34)25-6-3-7-25)32-24-12-10-22(11-13-24)20-31-29(36)37-21-23-5-4-14-30-19-23/h1-2,4-5,8-14,19,25H,3,6-7,15-18,20-21H2,(H,31,36)(H,32,35)/p+1
AuxInfo	1/1/N:1,2,20,3,5,21,22,4,8,6,7,9,10,11,25,26,23,24,12,28,29,14,15,17,27,13,16,18,19,30,34,33,32,31,35,36,37/E:(6,7)(10,11)(12,13)(15,16)(17,18)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2;d6;s7;s3;;d4;s6d7;s5d12;d8s13;s9d10;s13;;;s20;s20;;;s23;s24;s21s22;s14;s15;d11s12;s16s23s24;s25s26s27;s17s18;s19s28;d18;d19;s19s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s29;s29;s33;s34;s32;/rC:11.9203,3.8669,0;12.7885,3.3707,0;-.8675,.4975,0;11.0535,3.3681,0;;6.9275,-.0138,0;6.0622,1.49,0;12.79,2.3655,0;7.7988,.4875,0;6.9335,1.9913,0;-.8675,1.5027,0;.8675,1.5027,0;11.055,2.3629,0;6.0636,.49,0;.8675,.4975,0;11.9233,1.8565,0;7.8062,1.4926,0;9.5382,1.4901,0;3.4648,-.0063,0;10.925,-3.9027,0;11.5681,-3.1369,0;10.1592,-3.2595,0;11.0581,.3576,0;12.7929,.3602,0;11.0596,-.6475,0;12.7944,-.6449,0;10.8024,-2.4938,0;5.1969,-.0088,0;1.7328,-.0038,0;0,2.0104,0;11.9248,.8565,0;11.9278,-1.1537,0;8.6729,1.9914,0;4.3301,-.5075,0;9.5368,.4901,0;3.4663,.9937,0;2.5981,-.505,0;11.9195,4.3669,0;13.2208,3.622,0;-1.3001,.2469,0;10.6205,3.6181,0;0,-.5,0;6.9261,-.5138,0;5.6292,1.74,0;13.2241,2.1175,0;8.2307,.2356,0;6.9327,2.4913,0;-1.3012,1.7514,0;1.3012,1.7514,0;10.6035,-4.2855,0;11.3079,-4.2242,0;11.951,-3.4584,0;11.8897,-2.754,0;9.7764,-2.938,0;9.8377,-3.6424,0;10.8873,.8275,0;10.5658,.2705,0;13.2855,.2746,0;12.9624,.8306,0;10.5673,-.5604,0;10.8875,-1.1169,0;12.968,-1.1138,0;13.2865,-.5564,0;10.4195,-2.1722,0;5.4463,-.4422,0;4.9475,.4246,0;1.4822,-.4364,0;1.9834,.4289,0;8.6736,2.4914,0;4.3294,-1.0075,0;12.2505,-1.5356,0;
Duplicates	CHEMBL5199657_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199657_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199657_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199657_p7.sdf