CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103141_p0_t0 (3243)

Formula C₂₅H₃₄N₄O₁₂

MW 582.56

InChIKey WUGZTYZQQOUTNQ-OIWKOPERNA-N

Entry_Date 2023-09-01

Net_Charge 0

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 5

HB_Acceptor 12

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 16

Lipinski_Violations 2

XLogP3 0

XLogP -15.65

logP 0.5607

PSA 245.88

MR 140.609

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -401.29455

PM7_Total_Energy_ev -7815.29892

PM7_Electronic_Energy_ev -81346.82991

PM7_Dipole_Debye 3.2668

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.983

PM7_LUMO_Energy_ev -1.648

PM7_COSMO_Area_square_ang 483.99

PM7_COSMO_Volue_cubic_ang 684.5

PM7_Electron_Affinity_ev 1.648

PM7_Ionization_Energy_ev 8.983

PM7_Energy_Gap_ev 7.335

PM7_Global_Hardness_ev 3.6675

PM7_Global_Softness_ev 0.27266530334015

PM7_Chemical_Potential_ev -5.3155

PM7_Electronigativity_ev 5.3155

PM7_Back_Donation_Energy_ev -0.916875

PM7_Electrophilicity_ev 3.8520163940013634

OPENEYE_Name 2-[[(1~{R},2~{R})-2-[bis(carboxymethyl)amino]cyclohexyl]-[(2~{R})-2-[bis(carboxymethyl)amino]-3-(4-nitrophenyl)propyl]amino]acetic acid

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

Canonical_SMILES OC(=O)CN([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)/f/h30,32,34,36,38H

InChI_3D 1S/C25H35N4O12/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)(H,40,41)/t18-,19-,20-/m1/s1

AuxInfo 1/1/N:13,12,15,14,1,2,3,4,18,24,22,23,21,19,20,5,6,25,17,16,10,11,9,7,8,28,27,26,29,34,40,35,41,33,39,31,37,32,38,30,36/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:13,12,15,14,1,2,3,4,18,24,22,23,21,19,20,5,6,25,17,16,10,11,9,7,8,28,27,26,29,40,34,41,35,39,33,37,31,38,32,30,36/E:(5,6)(7,8)(11,12)(14,15)(21,22)(24,25)(30,32)(31,33)(36,38)(37,39)(40,41)/CRV:29.5/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;s12;s12;s13;s14;s15s16;s5;s7;s8;s9;s10;s11;;s18s24;s16s19s20;s17s21s24;s22s23s25;s6;s29;d7;d8;d9;d10;d11;d29;s7;s8;s9;s10;s11;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;s37;s38;s39;s40;s41;/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;.7321,-3.75,0;-2.7321,-3.75,0;-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;-.134,-3.25,0;-1.866,-3.25,0;-2,-1.75,0;-1,-1.75,0;-6.282,1.0227,0;-3,-1.75,0;-1,-2.75,0;0,3.0104,0;-.866,3.5104,0;-8.7574,.0889,0;-5.8529,3.6334,0;-5,-3.4821,0;1.5981,-3.25,0;-3.5981,-3.25,0;.866,3.5104,0;-7.6493,-1.2423,0;-7.5599,3.3394,0;-3.5,-4.3481,0;.7321,-4.75,0;-2.732,-4.75,0;-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;-7.3704,.7672,0;-6.7307,-.0014,0;-5.959,2.093,0;-6.9445,1.9233,0;-3.933,-2.366,0;-3.067,-2.866,0;-.384,-3.683,0;.116,-2.817,0;-2.116,-2.817,0;-1.616,-3.683,0;-2,-1.25,0;-2,-2.25,0;-1,-1.25,0;-8.0336,-1.5622,0;-7.6447,3.8321,0;-3.75,-4.7811,0;1.1651,-5,0;-2.299,-5,0;

Duplicates CHEMBL103141_p0_t0;CHEMBL118981_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103141_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103141_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103141_p0_t0.sdf

Formula	C₂₅H₃₄N₄O₁₂
MW	582.56
InChIKey	WUGZTYZQQOUTNQ-OIWKOPERNA-N
Entry_Date	2023-09-01
Net_Charge	0
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	5
HB_Acceptor	12
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	16
Lipinski_Violations	2
XLogP3	0
XLogP	-15.65
logP	0.5607
PSA	245.88
MR	140.609
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-401.29455
PM7_Total_Energy_ev	-7815.29892
PM7_Electronic_Energy_ev	-81346.82991
PM7_Dipole_Debye	3.2668
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.983
PM7_LUMO_Energy_ev	-1.648
PM7_COSMO_Area_square_ang	483.99
PM7_COSMO_Volue_cubic_ang	684.5
PM7_Electron_Affinity_ev	1.648
PM7_Ionization_Energy_ev	8.983
PM7_Energy_Gap_ev	7.335
PM7_Global_Hardness_ev	3.6675
PM7_Global_Softness_ev	0.27266530334015
PM7_Chemical_Potential_ev	-5.3155
PM7_Electronigativity_ev	5.3155
PM7_Back_Donation_Energy_ev	-0.916875
PM7_Electrophilicity_ev	3.8520163940013634
OPENEYE_Name	2-[[(1~{R},2~{R})-2-[bis(carboxymethyl)amino]cyclohexyl]-[(2~{R})-2-[bis(carboxymethyl)amino]-3-(4-nitrophenyl)propyl]amino]acetic acid
SMILES	c1cc(ccc1CC(CN(C2CCCCC2N(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)[N+](=O)[O-]
Canonical_SMILES	OC(=O)CN([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)/f/h30,32,34,36,38H
InChI_3D	1S/C25H35N4O12/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)(H,40,41)/t18-,19-,20-/m1/s1
AuxInfo	1/1/N:13,12,15,14,1,2,3,4,18,24,22,23,21,19,20,5,6,25,17,16,10,11,9,7,8,28,27,26,29,34,40,35,41,33,39,31,37,32,38,30,36/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:13,12,15,14,1,2,3,4,18,24,22,23,21,19,20,5,6,25,17,16,10,11,9,7,8,28,27,26,29,40,34,41,35,39,33,37,31,38,32,30,36/E:(5,6)(7,8)(11,12)(14,15)(21,22)(24,25)(30,32)(31,33)(36,38)(37,39)(40,41)/CRV:29.5/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;s12;s12;s13;s14;s15s16;s5;s7;s8;s9;s10;s11;;s18s24;s16s19s20;s17s21s24;s22s23s25;s6;s29;d7;d8;d9;d10;d11;d29;s7;s8;s9;s10;s11;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;s37;s38;s39;s40;s41;/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;.7321,-3.75,0;-2.7321,-3.75,0;-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;-.134,-3.25,0;-1.866,-3.25,0;-2,-1.75,0;-1,-1.75,0;-6.282,1.0227,0;-3,-1.75,0;-1,-2.75,0;0,3.0104,0;-.866,3.5104,0;-8.7574,.0889,0;-5.8529,3.6334,0;-5,-3.4821,0;1.5981,-3.25,0;-3.5981,-3.25,0;.866,3.5104,0;-7.6493,-1.2423,0;-7.5599,3.3394,0;-3.5,-4.3481,0;.7321,-4.75,0;-2.732,-4.75,0;-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;-7.3704,.7672,0;-6.7307,-.0014,0;-5.959,2.093,0;-6.9445,1.9233,0;-3.933,-2.366,0;-3.067,-2.866,0;-.384,-3.683,0;.116,-2.817,0;-2.116,-2.817,0;-1.616,-3.683,0;-2,-1.25,0;-2,-2.25,0;-1,-1.25,0;-8.0336,-1.5622,0;-7.6447,3.8321,0;-3.75,-4.7811,0;1.1651,-5,0;-2.299,-5,0;
Duplicates	CHEMBL103141_p0_t0;CHEMBL118981_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103141_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103141_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103141_p0_t0.sdf