CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100413_p7 (437)

Formula C₂₄H₂₆N₃O₆

MW 452.49

InChIKey JUKHDGIMURKPAP-HTWCZKTKNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 61

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 13

Unbranched_Chain 2

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 -2.28

logP 0.8177

PSA 131.83

MR 128.672

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -240.75693

PM7_Total_Energy_ev -5631.57612

PM7_Electronic_Energy_ev -49224.64837

PM7_Dipole_Debye 8.03874

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.805

PM7_LUMO_Energy_ev 1.629

PM7_COSMO_Area_square_ang 455.37

PM7_COSMO_Volue_cubic_ang 541.72

PM7_Electron_Affinity_ev -1.629

PM7_Ionization_Energy_ev 5.805

PM7_Energy_Gap_ev 7.434

PM7_Global_Hardness_ev 3.717

PM7_Global_Softness_ev 0.26903416733925206

PM7_Chemical_Potential_ev -2.088

PM7_Electronigativity_ev 2.088

PM7_Back_Donation_Energy_ev -0.92925

PM7_Electrophilicity_ev 0.5864600484261501

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

SMILES c1ccc(cc1)CCC(C(=O)[O-])[NH2+]C(C(=O)N2C(=O)N(CC2C(=O)[O-])Cc3ccccc3)C

Canonical_SMILES OC(=O)[C@@H]([NH2+][C@H](C(=O)N1[C@@H](CN(C1=O)Cc1ccccc1)C(=O)O)C)CCc1ccccc1

InChI 1/C24H27N3O6/c1-16(25-19(22(29)30)13-12-17-8-4-2-5-9-17)21(28)27-20(23(31)32)15-26(24(27)33)14-18-10-6-3-7-11-18/h2-11,16,19-20,25H,12-15H2,1H3,(H,29,30)(H,31,32)/p-1/fC24H26N3O6/h25H/q-1

InChI_3D 1S/C24H27N3O6/c1-16(25-19(22(29)30)13-12-17-8-4-2-5-9-17)21(28)27-20(23(31)32)15-26(24(27)33)14-18-10-6-3-7-11-18/h2-11,16,19-20,25H,12-15H2,1H3,(H,29,30)(H,31,32)/p+1/t16-,19-,20-/m0/s1

AuxInfo 1/1/N:19,1,2,3,4,5,6,7,8,9,10,20,22,21,17,23,11,12,24,18,15,16,14,13,27,26,25,30,31,33,29,32,28/E:(4,5)(6,7)(8,9)(10,11)(29,30)(31,32)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOO-O-HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;s14s17;;s11;s12;s20;s15s19;s16s22;s13s15s18;s13s17s21;s23s24;d13;d14;d15;d16;s14;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s27;s27;/rC:-6.4442,6.5372,0;3.3549,-3.2472,0;-5.5803,7.041,0;-6.4455,5.5372,0;2.3606,-3.3535,0;3.7654,-2.3353,0;-4.709,6.5398,0;-5.5742,5.0359,0;1.7707,-2.5396,0;3.1755,-1.5214,0;-4.7016,5.5347,0;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;.1311,3.9081,0;-3.8348,5.036,0;1.5883,-.8097,0;-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;-6.8775,6.7865,0;3.6484,-3.652,0;-5.5818,7.541,0;-6.8785,5.2871,0;2.1573,-3.8103,0;4.2628,-2.2843,0;-4.2771,6.7917,0;-5.5749,4.5359,0;1.2735,-2.5927,0;3.3807,-1.0654,0;.0518,-.4973,0;-.4893,-.1031,0;-.5571,1.3846,0;-.3023,4.1574,0;.5645,3.6587,0;.3804,4.3415,0;-3.5854,5.4694,0;-4.0841,4.6026,0;1.1834,-1.1031,0;1.9931,-.5163,0;-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 CHEMBL100413_p7;CHEMBL100586_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100413_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100413_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100413_p7.sdf

Formula	C₂₄H₂₆N₃O₆
MW	452.49
InChIKey	JUKHDGIMURKPAP-HTWCZKTKNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	61
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	13
Unbranched_Chain	2
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	-2.28
logP	0.8177
PSA	131.83
MR	128.672
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-240.75693
PM7_Total_Energy_ev	-5631.57612
PM7_Electronic_Energy_ev	-49224.64837
PM7_Dipole_Debye	8.03874
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.805
PM7_LUMO_Energy_ev	1.629
PM7_COSMO_Area_square_ang	455.37
PM7_COSMO_Volue_cubic_ang	541.72
PM7_Electron_Affinity_ev	-1.629
PM7_Ionization_Energy_ev	5.805
PM7_Energy_Gap_ev	7.434
PM7_Global_Hardness_ev	3.717
PM7_Global_Softness_ev	0.26903416733925206
PM7_Chemical_Potential_ev	-2.088
PM7_Electronigativity_ev	2.088
PM7_Back_Donation_Energy_ev	-0.92925
PM7_Electrophilicity_ev	0.5864600484261501
OPENEYE_Name	(4~{S})-1-benzyl-3-[(2~{S})-2-[[(1~{S})-1-carboxylato-3-phenyl-propyl]ammonio]propanoyl]-2-oxo-imidazolidine-4-carboxylate
SMILES	c1ccc(cc1)CCC(C(=O)[O-])[NH2+]C(C(=O)N2C(=O)N(CC2C(=O)[O-])Cc3ccccc3)C
Canonical_SMILES	OC(=O)[C@@H]([NH2+][C@H](C(=O)N1[C@@H](CN(C1=O)Cc1ccccc1)C(=O)O)C)CCc1ccccc1
InChI	1/C24H27N3O6/c1-16(25-19(22(29)30)13-12-17-8-4-2-5-9-17)21(28)27-20(23(31)32)15-26(24(27)33)14-18-10-6-3-7-11-18/h2-11,16,19-20,25H,12-15H2,1H3,(H,29,30)(H,31,32)/p-1/fC24H26N3O6/h25H/q-1
InChI_3D	1S/C24H27N3O6/c1-16(25-19(22(29)30)13-12-17-8-4-2-5-9-17)21(28)27-20(23(31)32)15-26(24(27)33)14-18-10-6-3-7-11-18/h2-11,16,19-20,25H,12-15H2,1H3,(H,29,30)(H,31,32)/p+1/t16-,19-,20-/m0/s1
AuxInfo	1/1/N:19,1,2,3,4,5,6,7,8,9,10,20,22,21,17,23,11,12,24,18,15,16,14,13,27,26,25,30,31,33,29,32,28/E:(4,5)(6,7)(8,9)(10,11)(29,30)(31,32)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOO-O-HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;s14s17;;s11;s12;s20;s15s19;s16s22;s13s15s18;s13s17s21;s23s24;d13;d14;d15;d16;s14;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s27;s27;/rC:-6.4442,6.5372,0;3.3549,-3.2472,0;-5.5803,7.041,0;-6.4455,5.5372,0;2.3606,-3.3535,0;3.7654,-2.3353,0;-4.709,6.5398,0;-5.5742,5.0359,0;1.7707,-2.5396,0;3.1755,-1.5214,0;-4.7016,5.5347,0;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;.1311,3.9081,0;-3.8348,5.036,0;1.5883,-.8097,0;-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;-6.8775,6.7865,0;3.6484,-3.652,0;-5.5818,7.541,0;-6.8785,5.2871,0;2.1573,-3.8103,0;4.2628,-2.2843,0;-4.2771,6.7917,0;-5.5749,4.5359,0;1.2735,-2.5927,0;3.3807,-1.0654,0;.0518,-.4973,0;-.4893,-.1031,0;-.5571,1.3846,0;-.3023,4.1574,0;.5645,3.6587,0;.3804,4.3415,0;-3.5854,5.4694,0;-4.0841,4.6026,0;1.1834,-1.1031,0;1.9931,-.5163,0;-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	CHEMBL100413_p7;CHEMBL100586_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100413_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100413_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100413_p7.sdf