CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103141_p0_t1 (3244)

Formula C₂₅H₃₀N₄O₁₂

MW 578.53

InChIKey WUGZTYZQQOUTNQ-BIODXZONNA-J

Entry_Date 2023-09-01

Net_Charge -4

Number_Atoms 76

Number_Heavy_Atoms 41

Number_Rings 2

Number_Bonds 77

Rotat_Bonds 22

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 16

HB_Donor 6

HB_Acceptor 12

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 14

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 16

Lipinski_Violations 2

XLogP3 0

XLogP -10.49

logP -0.7478

PSA 243.24

MR 143.447

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -300.28957

PM7_Total_Energy_ev -7757.68618

PM7_Electronic_Energy_ev -78015.62307

PM7_Dipole_Debye 6.52662

PM7_Point_Group C1

PM7_HOMO_Energy_ev 1.483

PM7_LUMO_Energy_ev 7.357

PM7_COSMO_Area_square_ang 487.99

PM7_COSMO_Volue_cubic_ang 667.81

PM7_Electron_Affinity_ev -7.357

PM7_Ionization_Energy_ev -1.483

PM7_Energy_Gap_ev 5.874

PM7_Global_Hardness_ev 2.937

PM7_Global_Softness_ev 0.34048348655090227

PM7_Chemical_Potential_ev 4.42

PM7_Electronigativity_ev -4.42

PM7_Back_Donation_Energy_ev -0.73425

PM7_Electrophilicity_ev 3.3259107933265235

OPENEYE_Name 2-[[(1~{R})-1-[[[(1~{R},2~{R})-2-[bis(carboxylatomethyl)amino]cyclohexyl]-(carboxylatomethyl)amino]methyl]-2-(4-nitrophenyl)ethyl]-(carboxylatomethyl)ammonio]acetate

SMILES c1cc(ccc1CC(CN(C2CCCCC2N(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)[O-])CC(=O)[O-])N(=O)=O

Canonical_SMILES OC(=O)C[NH+]([C@@H](CN([C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O)CC(=O)O)Cc1ccc(cc1)N(=O)=O)CC(=O)O

InChI 1/C25H34N4O12/c30-21(31)11-26(12-22(32)33)18(9-16-5-7-17(8-6-16)29(40)41)10-27(13-23(34)35)19-3-1-2-4-20(19)28(14-24(36)37)15-25(38)39/h5-8,18-20H,1-4,9-15H2,(H,30,31)(H,32,33)(H,34,35)(H,36,37)(H,38,39)/p-4/fC25H30N4O12/h26H/q-4

InChI_3D 1S/C25H34N4O12/c30-21(31)11-26(12-22(32)33)18(9-16-5-7-17(8-6-16)29(40)41)10-27(13-23(34)35)19-3-1-2-4-20(19)28(14-24(36)37)15-25(38)39/h5-8,18-20H,1-4,9-15H2,(H,30,31)(H,32,33)(H,34,35)(H,36,37)(H,38,39)/p+1/t18-,19-,20-/m1/s1

AuxInfo 1/1/N:13,12,15,14,1,2,3,4,18,24,22,23,21,19,20,5,6,25,17,16,10,11,9,7,8,29,28,27,26,33,38,34,39,32,37,30,35,31,36,40,41/E:(5,6)(7,8)(11,12)(14,15)(21,22)(24,25)(30,31,32,33)(34,35)(36,37,38,39)(40,41)/gE:(1,2)(4,5)/F:m/E:m/CRV:29.5/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-O-O-O-O-OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;s12;s12;s13;s14;s15s16;s5;s7;s8;s9;s10;s11;;s18s24;s6;s16s19s20;s17s21s24;s22s23s25;s7;s8;s9;s10;s11;d7;d8;d9;d10;d11;d26;d26;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s29;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;7.8191,-.2569,0;6.6215,2.9936,0;4,-3.4821,0;-1,-2.75,0;1,-4.75,0;3.522,1.7447,0;2.7553,1.1026,0;4.4634,1.4073,0;2.9318,.113,0;4.6399,.4177,0;3.875,-.2345,0;0,-1.75,0;7.0505,.3829,0;6.4517,2.0082,0;3.5,-2.616,0;0,-2.75,0;1,-3.75,0;2,-1.75,0;1,-1.75,0;0,3.0104,0;6.282,1.0227,0;3,-1.75,0;1,-2.75,0;7.6493,-1.2423,0;7.5599,3.3394,0;5,-3.482,0;-1.5,-1.884,0;.134,-5.25,0;8.7574,.0889,0;5.8529,3.6334,0;3.5,-4.3481,0;-1.5,-3.616,0;1.866,-5.25,0;-.866,3.5104,0;.866,3.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.7707,2.1785,0;3.1387,2.0657,0;2.5053,1.5356,0;2.2857,.9311,0;4.9634,1.4087,0;4.5483,1.9,0;2.4318,.113,0;2.844,-.3792,0;4.8924,-.0139,0;4.2593,-.5543,0;0,-2.25,0;-.5,-1.75,0;6.7307,-.0014,0;7.3704,.7672,0;5.959,2.093,0;6.9445,1.9233,0;3.067,-2.866,0;3.933,-2.366,0;0,-3.25,0;0,-2.25,0;1.5,-3.75,0;.5,-3.75,0;2,-1.25,0;2,-2.25,0;1,-1.25,0;1.5,-2.75,0;

Duplicates CHEMBL103141_p0_t1;CHEMBL103141_p7_t0;CHEMBL103141_p7_t1;CHEMBL118981_p0_t1;CHEMBL118981_p7_t0;CHEMBL118981_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103141_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103141_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103141_p0_t1.sdf

Formula	C₂₅H₃₀N₄O₁₂
MW	578.53
InChIKey	WUGZTYZQQOUTNQ-BIODXZONNA-J
Entry_Date	2023-09-01
Net_Charge	-4
Number_Atoms	76
Number_Heavy_Atoms	41
Number_Rings	2
Number_Bonds	77
Rotat_Bonds	22
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	16
HB_Donor	6
HB_Acceptor	12
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	14
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	16
Lipinski_Violations	2
XLogP3	0
XLogP	-10.49
logP	-0.7478
PSA	243.24
MR	143.447
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-300.28957
PM7_Total_Energy_ev	-7757.68618
PM7_Electronic_Energy_ev	-78015.62307
PM7_Dipole_Debye	6.52662
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	1.483
PM7_LUMO_Energy_ev	7.357
PM7_COSMO_Area_square_ang	487.99
PM7_COSMO_Volue_cubic_ang	667.81
PM7_Electron_Affinity_ev	-7.357
PM7_Ionization_Energy_ev	-1.483
PM7_Energy_Gap_ev	5.874
PM7_Global_Hardness_ev	2.937
PM7_Global_Softness_ev	0.34048348655090227
PM7_Chemical_Potential_ev	4.42
PM7_Electronigativity_ev	-4.42
PM7_Back_Donation_Energy_ev	-0.73425
PM7_Electrophilicity_ev	3.3259107933265235
OPENEYE_Name	2-[[(1~{R})-1-[[[(1~{R},2~{R})-2-[bis(carboxylatomethyl)amino]cyclohexyl]-(carboxylatomethyl)amino]methyl]-2-(4-nitrophenyl)ethyl]-(carboxylatomethyl)ammonio]acetate
SMILES	c1cc(ccc1CC(CN(C2CCCCC2N(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)[O-])CC(=O)[O-])N(=O)=O
Canonical_SMILES	OC(=O)C[NH+]([C@@H](CN([C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O)CC(=O)O)Cc1ccc(cc1)N(=O)=O)CC(=O)O
InChI	1/C25H34N4O12/c30-21(31)11-26(12-22(32)33)18(9-16-5-7-17(8-6-16)29(40)41)10-27(13-23(34)35)19-3-1-2-4-20(19)28(14-24(36)37)15-25(38)39/h5-8,18-20H,1-4,9-15H2,(H,30,31)(H,32,33)(H,34,35)(H,36,37)(H,38,39)/p-4/fC25H30N4O12/h26H/q-4
InChI_3D	1S/C25H34N4O12/c30-21(31)11-26(12-22(32)33)18(9-16-5-7-17(8-6-16)29(40)41)10-27(13-23(34)35)19-3-1-2-4-20(19)28(14-24(36)37)15-25(38)39/h5-8,18-20H,1-4,9-15H2,(H,30,31)(H,32,33)(H,34,35)(H,36,37)(H,38,39)/p+1/t18-,19-,20-/m1/s1
AuxInfo	1/1/N:13,12,15,14,1,2,3,4,18,24,22,23,21,19,20,5,6,25,17,16,10,11,9,7,8,29,28,27,26,33,38,34,39,32,37,30,35,31,36,40,41/E:(5,6)(7,8)(11,12)(14,15)(21,22)(24,25)(30,31,32,33)(34,35)(36,37,38,39)(40,41)/gE:(1,2)(4,5)/F:m/E:m/CRV:29.5/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-O-O-O-O-OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;s12;s12;s13;s14;s15s16;s5;s7;s8;s9;s10;s11;;s18s24;s6;s16s19s20;s17s21s24;s22s23s25;s7;s8;s9;s10;s11;d7;d8;d9;d10;d11;d26;d26;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s29;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;7.8191,-.2569,0;6.6215,2.9936,0;4,-3.4821,0;-1,-2.75,0;1,-4.75,0;3.522,1.7447,0;2.7553,1.1026,0;4.4634,1.4073,0;2.9318,.113,0;4.6399,.4177,0;3.875,-.2345,0;0,-1.75,0;7.0505,.3829,0;6.4517,2.0082,0;3.5,-2.616,0;0,-2.75,0;1,-3.75,0;2,-1.75,0;1,-1.75,0;0,3.0104,0;6.282,1.0227,0;3,-1.75,0;1,-2.75,0;7.6493,-1.2423,0;7.5599,3.3394,0;5,-3.482,0;-1.5,-1.884,0;.134,-5.25,0;8.7574,.0889,0;5.8529,3.6334,0;3.5,-4.3481,0;-1.5,-3.616,0;1.866,-5.25,0;-.866,3.5104,0;.866,3.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.7707,2.1785,0;3.1387,2.0657,0;2.5053,1.5356,0;2.2857,.9311,0;4.9634,1.4087,0;4.5483,1.9,0;2.4318,.113,0;2.844,-.3792,0;4.8924,-.0139,0;4.2593,-.5543,0;0,-2.25,0;-.5,-1.75,0;6.7307,-.0014,0;7.3704,.7672,0;5.959,2.093,0;6.9445,1.9233,0;3.067,-2.866,0;3.933,-2.366,0;0,-3.25,0;0,-2.25,0;1.5,-3.75,0;.5,-3.75,0;2,-1.25,0;2,-2.25,0;1,-1.25,0;1.5,-2.75,0;
Duplicates	CHEMBL103141_p0_t1;CHEMBL103141_p7_t0;CHEMBL103141_p7_t1;CHEMBL118981_p0_t1;CHEMBL118981_p7_t0;CHEMBL118981_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103141_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103141_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103141_p0_t1.sdf