CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101469_p7 (1551)

Formula C₂₄H₃₄N₃O₆

MW 460.55

InChIKey CKNHXDLZEFXBNR-KZEFJMTGNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 69

Number_Heavy_Atoms 33

Number_Rings 2

Number_Bonds 70

Rotat_Bonds 17

Unbranched_Chain 8

Chiral_Centers 3

ONatoms 9

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.7

logP 1.9355

PSA 131.83

MR 133.027

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -296.97863

PM7_Total_Energy_ev -5740.65147

PM7_Electronic_Energy_ev -51530.88776

PM7_Dipole_Debye 8.4953

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.767

PM7_LUMO_Energy_ev 1.666

PM7_COSMO_Area_square_ang 495.27

PM7_COSMO_Volue_cubic_ang 576.65

PM7_Electron_Affinity_ev -1.666

PM7_Ionization_Energy_ev 5.767

PM7_Energy_Gap_ev 7.433

PM7_Global_Hardness_ev 3.7165

PM7_Global_Softness_ev 0.26907036189963673

PM7_Chemical_Potential_ev -2.0505

PM7_Electronigativity_ev 2.0505

PM7_Back_Donation_Energy_ev -0.929125

PM7_Electrophilicity_ev 0.5656599286963541

OPENEYE_Name (4~{S})-1-benzyl-3-[(2~{S})-2-[[(1~{S})-1-carboxylatononyl]ammonio]propanoyl]-2-oxo-imidazolidine-4-carboxylate

SMILES c1ccc(cc1)CN2C(=O)N(C(C2)C(=O)[O-])C(=O)C(C)[NH2+]C(C(=O)[O-])CCCCCCCC

Canonical_SMILES CCCCCCCC[C@@H](C(=O)O)[NH2+][C@H](C(=O)N1[C@@H](CN(C1=O)Cc1ccccc1)C(=O)O)C

InChI 1/C24H35N3O6/c1-3-4-5-6-7-11-14-19(22(29)30)25-17(2)21(28)27-20(23(31)32)16-26(24(27)33)15-18-12-9-8-10-13-18/h8-10,12-13,17,19-20,25H,3-7,11,14-16H2,1-2H3,(H,29,30)(H,31,32)/p-1/fC24H34N3O6/h25H/q-1

InChI_3D 1S/C24H35N3O6/c1-3-4-5-6-7-11-14-19(22(29)30)25-17(2)21(28)27-20(23(31)32)16-26(24(27)33)15-18-12-9-8-10-13-18/h8-10,12-13,17,19-20,25H,3-7,11,14-16H2,1-2H3,(H,29,30)(H,31,32)/p+1/t17-,19-,20-/m0/s1

AuxInfo 1/1/N:13,14,16,17,18,19,20,1,2,3,21,4,5,22,15,11,23,6,24,12,9,10,8,7,27,26,25,30,31,33,29,32,28/E:(9,10)(12,13)(29,30)(31,32)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOO-O-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s8s11;;;s6;s13;s16;s17;s18;s19;s20;s21;s9s14;s10s22;s7s9s12;s7s11s15;s23s24;d7;d8;d9;d10;s8;s10;s1;s2;s3;s4;s5;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s27;s27;/rC:3.3549,-3.2472,0;2.3606,-3.3535,0;3.7654,-2.3353,0;1.7707,-2.5396,0;3.1755,-1.5214,0;2.1751,-1.6194,0;1.3131,.9519,0;-1.9057,.2411,0;.4992,2.5426,0;-2.5999,3.1718,0;;-.3065,.9519,0;-9.0355,8.028,0;.1311,3.9081,0;1.5883,-.8097,0;-8.1687,7.5294,0;-7.3019,7.0307,0;-6.4351,6.532,0;-5.5683,6.0333,0;-4.7016,5.5347,0;-3.8348,5.036,0;-2.968,4.5373,0;-.3676,3.0413,0;-2.1012,4.0386,0;.5007,1.5426,0;1.0014,0,0;-1.2344,3.54,0;2.2646,1.2597,0;-2.7143,.8294,0;1.3644,3.0439,0;-3.5999,3.1703,0;-2.0108,-.7533,0;-2.0985,2.3066,0;3.6484,-3.652,0;2.1573,-3.8103,0;4.2628,-2.2843,0;1.2735,-2.5927,0;3.3807,-1.0654,0;.0518,-.4973,0;-.4893,-.1031,0;-.5571,1.3846,0;-9.2848,7.5946,0;-8.7862,8.4614,0;-9.4689,8.2774,0;-.3023,4.1574,0;.5645,3.6587,0;.3804,4.3415,0;1.1834,-1.1031,0;1.9931,-.5163,0;-7.9194,7.9628,0;-8.4181,7.096,0;-7.0526,7.4641,0;-7.5513,6.5973,0;-6.1858,6.9654,0;-6.6845,6.0986,0;-5.319,6.4667,0;-5.8177,5.5999,0;-4.4522,5.968,0;-4.9509,5.1013,0;-3.5854,5.4694,0;-4.0841,4.6026,0;-2.7186,4.9707,0;-3.2173,4.1039,0;-.617,2.6079,0;-1.8519,4.472,0;-1.4837,3.1066,0;-.9851,3.9733,0;

Duplicates CHEMBL101469_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101469_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101469_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101469_p7.sdf

Formula	C₂₄H₃₄N₃O₆
MW	460.55
InChIKey	CKNHXDLZEFXBNR-KZEFJMTGNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	69
Number_Heavy_Atoms	33
Number_Rings	2
Number_Bonds	70
Rotat_Bonds	17
Unbranched_Chain	8
Chiral_Centers	3
ONatoms	9
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.7
logP	1.9355
PSA	131.83
MR	133.027
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-296.97863
PM7_Total_Energy_ev	-5740.65147
PM7_Electronic_Energy_ev	-51530.88776
PM7_Dipole_Debye	8.4953
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.767
PM7_LUMO_Energy_ev	1.666
PM7_COSMO_Area_square_ang	495.27
PM7_COSMO_Volue_cubic_ang	576.65
PM7_Electron_Affinity_ev	-1.666
PM7_Ionization_Energy_ev	5.767
PM7_Energy_Gap_ev	7.433
PM7_Global_Hardness_ev	3.7165
PM7_Global_Softness_ev	0.26907036189963673
PM7_Chemical_Potential_ev	-2.0505
PM7_Electronigativity_ev	2.0505
PM7_Back_Donation_Energy_ev	-0.929125
PM7_Electrophilicity_ev	0.5656599286963541
OPENEYE_Name	(4~{S})-1-benzyl-3-[(2~{S})-2-[[(1~{S})-1-carboxylatononyl]ammonio]propanoyl]-2-oxo-imidazolidine-4-carboxylate
SMILES	c1ccc(cc1)CN2C(=O)N(C(C2)C(=O)[O-])C(=O)C(C)[NH2+]C(C(=O)[O-])CCCCCCCC
Canonical_SMILES	CCCCCCCC[C@@H](C(=O)O)[NH2+][C@H](C(=O)N1[C@@H](CN(C1=O)Cc1ccccc1)C(=O)O)C
InChI	1/C24H35N3O6/c1-3-4-5-6-7-11-14-19(22(29)30)25-17(2)21(28)27-20(23(31)32)16-26(24(27)33)15-18-12-9-8-10-13-18/h8-10,12-13,17,19-20,25H,3-7,11,14-16H2,1-2H3,(H,29,30)(H,31,32)/p-1/fC24H34N3O6/h25H/q-1
InChI_3D	1S/C24H35N3O6/c1-3-4-5-6-7-11-14-19(22(29)30)25-17(2)21(28)27-20(23(31)32)16-26(24(27)33)15-18-12-9-8-10-13-18/h8-10,12-13,17,19-20,25H,3-7,11,14-16H2,1-2H3,(H,29,30)(H,31,32)/p+1/t17-,19-,20-/m0/s1
AuxInfo	1/1/N:13,14,16,17,18,19,20,1,2,3,21,4,5,22,15,11,23,6,24,12,9,10,8,7,27,26,25,30,31,33,29,32,28/E:(9,10)(12,13)(29,30)(31,32)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOO-O-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s8s11;;;s6;s13;s16;s17;s18;s19;s20;s21;s9s14;s10s22;s7s9s12;s7s11s15;s23s24;d7;d8;d9;d10;s8;s10;s1;s2;s3;s4;s5;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s27;s27;/rC:3.3549,-3.2472,0;2.3606,-3.3535,0;3.7654,-2.3353,0;1.7707,-2.5396,0;3.1755,-1.5214,0;2.1751,-1.6194,0;1.3131,.9519,0;-1.9057,.2411,0;.4992,2.5426,0;-2.5999,3.1718,0;;-.3065,.9519,0;-9.0355,8.028,0;.1311,3.9081,0;1.5883,-.8097,0;-8.1687,7.5294,0;-7.3019,7.0307,0;-6.4351,6.532,0;-5.5683,6.0333,0;-4.7016,5.5347,0;-3.8348,5.036,0;-2.968,4.5373,0;-.3676,3.0413,0;-2.1012,4.0386,0;.5007,1.5426,0;1.0014,0,0;-1.2344,3.54,0;2.2646,1.2597,0;-2.7143,.8294,0;1.3644,3.0439,0;-3.5999,3.1703,0;-2.0108,-.7533,0;-2.0985,2.3066,0;3.6484,-3.652,0;2.1573,-3.8103,0;4.2628,-2.2843,0;1.2735,-2.5927,0;3.3807,-1.0654,0;.0518,-.4973,0;-.4893,-.1031,0;-.5571,1.3846,0;-9.2848,7.5946,0;-8.7862,8.4614,0;-9.4689,8.2774,0;-.3023,4.1574,0;.5645,3.6587,0;.3804,4.3415,0;1.1834,-1.1031,0;1.9931,-.5163,0;-7.9194,7.9628,0;-8.4181,7.096,0;-7.0526,7.4641,0;-7.5513,6.5973,0;-6.1858,6.9654,0;-6.6845,6.0986,0;-5.319,6.4667,0;-5.8177,5.5999,0;-4.4522,5.968,0;-4.9509,5.1013,0;-3.5854,5.4694,0;-4.0841,4.6026,0;-2.7186,4.9707,0;-3.2173,4.1039,0;-.617,2.6079,0;-1.8519,4.472,0;-1.4837,3.1066,0;-.9851,3.9733,0;
Duplicates	CHEMBL101469_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101469_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101469_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101469_p7.sdf