CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191048_p7 (2533321)

Formula C₂₆H₃₀N₅O₃

MW 460.55

InChIKey VMBGOURPMZPQKK-PFSJVMNGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 10

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 0

XLogP3 0

XLogP 2.53

logP 4.1931

PSA 88

MR 139.217

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 100.4104

PM7_Total_Energy_ev -5408.7625

PM7_Electronic_Energy_ev -52411.81661

PM7_Dipole_Debye 11.1816

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.099

PM7_LUMO_Energy_ev -3.183

PM7_COSMO_Area_square_ang 442.22

PM7_COSMO_Volue_cubic_ang 575.95

PM7_Electron_Affinity_ev 3.183

PM7_Ionization_Energy_ev 11.099

PM7_Energy_Gap_ev 7.916

PM7_Global_Hardness_ev 3.958

PM7_Global_Softness_ev 0.25265285497726125

PM7_Chemical_Potential_ev -7.141

PM7_Electronigativity_ev 7.141

PM7_Back_Donation_Energy_ev -0.9895

PM7_Electrophilicity_ev 6.441874810510359

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

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

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

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)/p+1/fC26H30N5O3/h28-30H/q+1

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)/p+1

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:64nCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/rC:12.5703,4.241,0;13.4386,3.7448,0;-.8675,.4975,0;11.7036,3.7422,0;;7.5776,.3602,0;6.7123,1.8641,0;13.4401,2.7396,0;8.4488,.8616,0;7.5835,2.3654,0;-.8675,1.5027,0;.8675,1.5027,0;11.7051,2.737,0;6.7137,.864,0;.8675,.4975,0;12.5733,2.2306,0;8.4562,1.8667,0;10.1883,1.8642,0;3.4648,-.0063,0;13.443,.7343,0;11.7082,.7317,0;13.4445,-.2708,0;11.7097,-.2734,0;13.7073,-2.1163,0;5.1969,-.0088,0;1.7328,-.0038,0;0,2.0104,0;12.5748,1.2306,0;12.5779,-.7796,0;9.323,2.3654,0;4.3301,-.5075,0;10.1868,.8642,0;3.4663,.9937,0;2.5981,-.505,0;12.5696,4.741,0;13.8708,3.9961,0;-1.3001,.2469,0;11.2705,3.9922,0;0,-.5,0;7.5761,-.1398,0;6.2792,2.1141,0;13.8742,2.4915,0;8.8807,.6097,0;7.5828,2.8654,0;-1.3012,1.7514,0;1.3012,1.7514,0;13.6124,1.2047,0;13.9356,.6487,0;11.2158,.6446,0;11.5373,1.2016,0;13.9366,-.1823,0;13.618,-.7397,0;11.5376,-.7429,0;11.2173,-.1864,0;14.0892,-1.7936,0;13.3254,-2.439,0;14.03,-2.4982,0;5.4463,-.4422,0;4.9475,.4246,0;1.9834,.4289,0;1.4822,-.4364,0;9.3237,2.8654,0;4.3294,-1.0075,0;12.2563,-1.1625,0;

Duplicates CHEMBL5191048_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191048_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191048_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191048_p7.sdf

Formula	C₂₆H₃₀N₅O₃
MW	460.55
InChIKey	VMBGOURPMZPQKK-PFSJVMNGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	10
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	0
XLogP3	0
XLogP	2.53
logP	4.1931
PSA	88
MR	139.217
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	100.4104
PM7_Total_Energy_ev	-5408.7625
PM7_Electronic_Energy_ev	-52411.81661
PM7_Dipole_Debye	11.1816
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.099
PM7_LUMO_Energy_ev	-3.183
PM7_COSMO_Area_square_ang	442.22
PM7_COSMO_Volue_cubic_ang	575.95
PM7_Electron_Affinity_ev	3.183
PM7_Ionization_Energy_ev	11.099
PM7_Energy_Gap_ev	7.916
PM7_Global_Hardness_ev	3.958
PM7_Global_Softness_ev	0.25265285497726125
PM7_Chemical_Potential_ev	-7.141
PM7_Electronigativity_ev	7.141
PM7_Back_Donation_Energy_ev	-0.9895
PM7_Electrophilicity_ev	6.441874810510359
OPENEYE_Name	3-pyridylmethyl ~{N}-[[4-[[2-(4-methylpiperazin-4-ium-1-yl)benzoyl]amino]phenyl]methyl]carbamate
SMILES	c1ccc(c(c1)C(=O)Nc2ccc(cc2)CNC(=O)OCc3cccnc3)N4CC[NH+](CC4)C
Canonical_SMILES	O=C(OCc1cccnc1)NCc1ccc(cc1)NC(=O)c1ccccc1N1CC[NH+](CC1)C
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)/p+1/fC26H30N5O3/h28-30H/q+1
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)/p+1
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:64nCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/rC:12.5703,4.241,0;13.4386,3.7448,0;-.8675,.4975,0;11.7036,3.7422,0;;7.5776,.3602,0;6.7123,1.8641,0;13.4401,2.7396,0;8.4488,.8616,0;7.5835,2.3654,0;-.8675,1.5027,0;.8675,1.5027,0;11.7051,2.737,0;6.7137,.864,0;.8675,.4975,0;12.5733,2.2306,0;8.4562,1.8667,0;10.1883,1.8642,0;3.4648,-.0063,0;13.443,.7343,0;11.7082,.7317,0;13.4445,-.2708,0;11.7097,-.2734,0;13.7073,-2.1163,0;5.1969,-.0088,0;1.7328,-.0038,0;0,2.0104,0;12.5748,1.2306,0;12.5779,-.7796,0;9.323,2.3654,0;4.3301,-.5075,0;10.1868,.8642,0;3.4663,.9937,0;2.5981,-.505,0;12.5696,4.741,0;13.8708,3.9961,0;-1.3001,.2469,0;11.2705,3.9922,0;0,-.5,0;7.5761,-.1398,0;6.2792,2.1141,0;13.8742,2.4915,0;8.8807,.6097,0;7.5828,2.8654,0;-1.3012,1.7514,0;1.3012,1.7514,0;13.6124,1.2047,0;13.9356,.6487,0;11.2158,.6446,0;11.5373,1.2016,0;13.9366,-.1823,0;13.618,-.7397,0;11.5376,-.7429,0;11.2173,-.1864,0;14.0892,-1.7936,0;13.3254,-2.439,0;14.03,-2.4982,0;5.4463,-.4422,0;4.9475,.4246,0;1.9834,.4289,0;1.4822,-.4364,0;9.3237,2.8654,0;4.3294,-1.0075,0;12.2563,-1.1625,0;
Duplicates	CHEMBL5191048_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191048_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191048_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191048_p7.sdf