CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101409_p7 (1488)

Formula C₂₃H₂₄N₃O₆

MW 438.46

InChIKey CKJXIEFPECQCPK-PNYDPGFGNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 58

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 12

Unbranched_Chain 1

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 -2.78

logP 0.4276

PSA 131.83

MR 123.865

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -241.3859

PM7_Total_Energy_ev -5481.57316

PM7_Electronic_Energy_ev -50132.71497

PM7_Dipole_Debye 17.82994

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.7

PM7_LUMO_Energy_ev 1.551

PM7_COSMO_Area_square_ang 390.84

PM7_COSMO_Volue_cubic_ang 529.33

PM7_Electron_Affinity_ev -1.551

PM7_Ionization_Energy_ev 5.7

PM7_Energy_Gap_ev 7.251

PM7_Global_Hardness_ev 3.6255

PM7_Global_Softness_ev 0.2758240242725141

PM7_Chemical_Potential_ev -2.0745

PM7_Electronigativity_ev 2.0745

PM7_Back_Donation_Energy_ev -0.906375

PM7_Electrophilicity_ev 0.5935112743069921

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

SMILES c1ccc(cc1)CC(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)Cc1ccccc1

InChI 1/C23H25N3O6/c1-15(24-18(21(28)29)12-16-8-4-2-5-9-16)20(27)26-19(22(30)31)14-25(23(26)32)13-17-10-6-3-7-11-17/h2-11,15,18-19,24H,12-14H2,1H3,(H,28,29)(H,30,31)/p-1/fC23H24N3O6/h24H/q-1

InChI_3D 1S/C23H25N3O6/c1-15(24-18(21(28)29)12-16-8-4-2-5-9-16)20(27)26-19(22(30)31)14-25(23(26)32)13-17-10-6-3-7-11-17/h2-11,15,18-19,24H,12-14H2,1H3,(H,28,29)(H,30,31)/p+1/t15-,18-,19-/m0/s1

AuxInfo 1/1/N:19,1,2,3,4,5,6,7,8,9,10,20,21,17,22,11,12,23,18,15,16,14,13,26,25,24,29,30,32,28,31,27/E:(4,5)(6,7)(8,9)(10,11)(28,29)(30,31)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOO-O-HHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;s14s17;;s11;s12;s15s19;s16s20;s13s15s18;s13s17s21;s22s23;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;s23;s26;s26;/rC:-5.5774,6.0385,0;3.3549,-3.2472,0;-4.7135,6.5424,0;-5.5787,5.0385,0;2.3606,-3.3535,0;3.7654,-2.3353,0;-3.8422,6.0411,0;-4.7074,4.5372,0;1.7707,-2.5396,0;3.1755,-1.5214,0;-3.8348,5.036,0;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;-2.968,4.5373,0;1.5883,-.8097,0;-.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;-6.0108,6.2879,0;3.6484,-3.652,0;-4.715,7.0424,0;-6.0117,4.7885,0;2.1573,-3.8103,0;4.2628,-2.2843,0;-3.4103,6.293,0;-4.7082,4.0372,0;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;-2.7186,4.9707,0;-3.2173,4.1039,0;1.1834,-1.1031,0;1.9931,-.5163,0;-.617,2.6079,0;-1.8519,4.472,0;-1.4837,3.1066,0;-.9851,3.9733,0;

Duplicates CHEMBL101409_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101409_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101409_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101409_p7.sdf

Formula	C₂₃H₂₄N₃O₆
MW	438.46
InChIKey	CKJXIEFPECQCPK-PNYDPGFGNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	58
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	12
Unbranched_Chain	1
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	-2.78
logP	0.4276
PSA	131.83
MR	123.865
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-241.3859
PM7_Total_Energy_ev	-5481.57316
PM7_Electronic_Energy_ev	-50132.71497
PM7_Dipole_Debye	17.82994
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.7
PM7_LUMO_Energy_ev	1.551
PM7_COSMO_Area_square_ang	390.84
PM7_COSMO_Volue_cubic_ang	529.33
PM7_Electron_Affinity_ev	-1.551
PM7_Ionization_Energy_ev	5.7
PM7_Energy_Gap_ev	7.251
PM7_Global_Hardness_ev	3.6255
PM7_Global_Softness_ev	0.2758240242725141
PM7_Chemical_Potential_ev	-2.0745
PM7_Electronigativity_ev	2.0745
PM7_Back_Donation_Energy_ev	-0.906375
PM7_Electrophilicity_ev	0.5935112743069921
OPENEYE_Name	(4~{S})-1-benzyl-3-[(2~{S})-2-[[(1~{S})-1-carboxylato-2-phenyl-ethyl]ammonio]propanoyl]-2-oxo-imidazolidine-4-carboxylate
SMILES	c1ccc(cc1)CC(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)Cc1ccccc1
InChI	1/C23H25N3O6/c1-15(24-18(21(28)29)12-16-8-4-2-5-9-16)20(27)26-19(22(30)31)14-25(23(26)32)13-17-10-6-3-7-11-17/h2-11,15,18-19,24H,12-14H2,1H3,(H,28,29)(H,30,31)/p-1/fC23H24N3O6/h24H/q-1
InChI_3D	1S/C23H25N3O6/c1-15(24-18(21(28)29)12-16-8-4-2-5-9-16)20(27)26-19(22(30)31)14-25(23(26)32)13-17-10-6-3-7-11-17/h2-11,15,18-19,24H,12-14H2,1H3,(H,28,29)(H,30,31)/p+1/t15-,18-,19-/m0/s1
AuxInfo	1/1/N:19,1,2,3,4,5,6,7,8,9,10,20,21,17,22,11,12,23,18,15,16,14,13,26,25,24,29,30,32,28,31,27/E:(4,5)(6,7)(8,9)(10,11)(28,29)(30,31)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOO-O-HHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;s14s17;;s11;s12;s15s19;s16s20;s13s15s18;s13s17s21;s22s23;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;s23;s26;s26;/rC:-5.5774,6.0385,0;3.3549,-3.2472,0;-4.7135,6.5424,0;-5.5787,5.0385,0;2.3606,-3.3535,0;3.7654,-2.3353,0;-3.8422,6.0411,0;-4.7074,4.5372,0;1.7707,-2.5396,0;3.1755,-1.5214,0;-3.8348,5.036,0;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;-2.968,4.5373,0;1.5883,-.8097,0;-.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;-6.0108,6.2879,0;3.6484,-3.652,0;-4.715,7.0424,0;-6.0117,4.7885,0;2.1573,-3.8103,0;4.2628,-2.2843,0;-3.4103,6.293,0;-4.7082,4.0372,0;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;-2.7186,4.9707,0;-3.2173,4.1039,0;1.1834,-1.1031,0;1.9931,-.5163,0;-.617,2.6079,0;-1.8519,4.472,0;-1.4837,3.1066,0;-.9851,3.9733,0;
Duplicates	CHEMBL101409_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101409_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101409_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101409_p7.sdf