CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100826_p7 (872)

Formula C₂₅H₂₈N₃O₆

MW 466.51

InChIKey YSRVQAHAXCLQNP-CYDMLJCNNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 64

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 66

Rotat_Bonds 14

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 -1.79

logP 1.2078

PSA 131.83

MR 133.479

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -246.14989

PM7_Total_Energy_ev -5781.51567

PM7_Electronic_Energy_ev -52209.58538

PM7_Dipole_Debye 7.24125

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.801

PM7_LUMO_Energy_ev 1.633

PM7_COSMO_Area_square_ang 470.08

PM7_COSMO_Volue_cubic_ang 564.96

PM7_Electron_Affinity_ev -1.633

PM7_Ionization_Energy_ev 5.801

PM7_Energy_Gap_ev 7.434

PM7_Global_Hardness_ev 3.717

PM7_Global_Softness_ev 0.26903416733925206

PM7_Chemical_Potential_ev -2.084

PM7_Electronigativity_ev 2.084

PM7_Back_Donation_Energy_ev -0.92925

PM7_Electrophilicity_ev 0.5842152273338714

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

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

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

InChI 1/C25H29N3O6/c1-2-19(26-20(23(30)31)14-13-17-9-5-3-6-10-17)22(29)28-21(24(32)33)16-27(25(28)34)15-18-11-7-4-8-12-18/h3-12,19-21,26H,2,13-16H2,1H3,(H,30,31)(H,32,33)/p-1/fC25H28N3O6/h26H/q-1

InChI_3D 1S/C25H29N3O6/c1-2-19(26-20(23(30)31)14-13-17-9-5-3-6-10-17)22(29)28-21(24(32)33)16-27(25(28)34)15-18-11-7-4-8-12-18/h3-12,19-21,26H,2,13-16H2,1H3,(H,30,31)(H,32,33)/p+1/t19-,20-,21-/m0/s1

AuxInfo 1/1/N:19,22,1,2,3,4,5,6,7,8,9,10,20,23,21,17,11,12,24,25,18,15,16,14,13,28,27,26,31,32,34,30,33,29/E:(5,6)(7,8)(9,10)(11,12)(30,31)(32,33)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOO-O-HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;s14s17;;s11;s12;s19;s20;s15s22;s16s23;s13s15s18;s13s17s21;s24s25;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;s23;s24;s25;s28;s28;/rC:-2.1512,9.8597,0;3.3549,-3.2472,0;-2.6524,8.9944,0;-1.1512,9.8642,0;2.3606,-3.3535,0;3.7654,-2.3353,0;-2.1485,8.1246,0;-.6472,8.9944,0;1.7707,-2.5396,0;3.1755,-1.5214,0;-1.1433,8.1202,0;2.1751,-1.6194,0;1.3131,.9519,0;-1.9057,.2411,0;.498,3.2926,0;1.2259,6.0258,0;;-.3065,.9519,0;2.7299,3.43,0;-.642,7.255,0;1.5883,-.8097,0;1.8646,2.9287,0;-.1407,6.3897,0;1.3633,3.7939,0;.3606,5.5244,0;.5007,1.5426,0;1.0014,0,0;.862,4.6592,0;2.2646,1.2597,0;-2.7143,.8294,0;-.3688,3.7913,0;1.2244,7.0258,0;-2.0108,-.7533,0;2.0927,5.5271,0;-2.4019,10.2924,0;3.6484,-3.652,0;-3.1524,8.9943,0;-.9025,10.2979,0;2.1573,-3.8103,0;4.2628,-2.2843,0;-2.3991,7.692,0;-.1472,8.9967,0;1.2735,-2.5927,0;3.3807,-1.0654,0;.0518,-.4973,0;-.4893,-.1031,0;-.5571,1.3846,0;2.9805,2.9974,0;2.4792,3.8626,0;3.1625,3.6806,0;-1.0746,7.0043,0;-.2094,7.5056,0;1.1834,-1.1031,0;1.9931,-.5163,0;1.432,2.678,0;2.1153,2.496,0;-.5733,6.139,0;.2919,6.6404,0;1.7959,4.0446,0;-.072,5.2738,0;1.2946,4.9098,0;.4293,4.4085,0;

Duplicates CHEMBL100826_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100826_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100826_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100826_p7.sdf

Formula	C₂₅H₂₈N₃O₆
MW	466.51
InChIKey	YSRVQAHAXCLQNP-CYDMLJCNNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	64
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	66
Rotat_Bonds	14
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	-1.79
logP	1.2078
PSA	131.83
MR	133.479
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-246.14989
PM7_Total_Energy_ev	-5781.51567
PM7_Electronic_Energy_ev	-52209.58538
PM7_Dipole_Debye	7.24125
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.801
PM7_LUMO_Energy_ev	1.633
PM7_COSMO_Area_square_ang	470.08
PM7_COSMO_Volue_cubic_ang	564.96
PM7_Electron_Affinity_ev	-1.633
PM7_Ionization_Energy_ev	5.801
PM7_Energy_Gap_ev	7.434
PM7_Global_Hardness_ev	3.717
PM7_Global_Softness_ev	0.26903416733925206
PM7_Chemical_Potential_ev	-2.084
PM7_Electronigativity_ev	2.084
PM7_Back_Donation_Energy_ev	-0.92925
PM7_Electrophilicity_ev	0.5842152273338714
OPENEYE_Name	(4~{S})-1-benzyl-3-[(2~{S})-2-[[(1~{S})-1-carboxylato-3-phenyl-propyl]ammonio]butanoyl]-2-oxo-imidazolidine-4-carboxylate
SMILES	c1ccc(cc1)CCC(C(=O)[O-])[NH2+]C(C(=O)N2C(=O)N(CC2C(=O)[O-])Cc3ccccc3)CC
Canonical_SMILES	CC[C@@H](C(=O)N1[C@@H](CN(C1=O)Cc1ccccc1)C(=O)O)[NH2+][C@H](C(=O)O)CCc1ccccc1
InChI	1/C25H29N3O6/c1-2-19(26-20(23(30)31)14-13-17-9-5-3-6-10-17)22(29)28-21(24(32)33)16-27(25(28)34)15-18-11-7-4-8-12-18/h3-12,19-21,26H,2,13-16H2,1H3,(H,30,31)(H,32,33)/p-1/fC25H28N3O6/h26H/q-1
InChI_3D	1S/C25H29N3O6/c1-2-19(26-20(23(30)31)14-13-17-9-5-3-6-10-17)22(29)28-21(24(32)33)16-27(25(28)34)15-18-11-7-4-8-12-18/h3-12,19-21,26H,2,13-16H2,1H3,(H,30,31)(H,32,33)/p+1/t19-,20-,21-/m0/s1
AuxInfo	1/1/N:19,22,1,2,3,4,5,6,7,8,9,10,20,23,21,17,11,12,24,25,18,15,16,14,13,28,27,26,31,32,34,30,33,29/E:(5,6)(7,8)(9,10)(11,12)(30,31)(32,33)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOO-O-HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;s14s17;;s11;s12;s19;s20;s15s22;s16s23;s13s15s18;s13s17s21;s24s25;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;s23;s24;s25;s28;s28;/rC:-2.1512,9.8597,0;3.3549,-3.2472,0;-2.6524,8.9944,0;-1.1512,9.8642,0;2.3606,-3.3535,0;3.7654,-2.3353,0;-2.1485,8.1246,0;-.6472,8.9944,0;1.7707,-2.5396,0;3.1755,-1.5214,0;-1.1433,8.1202,0;2.1751,-1.6194,0;1.3131,.9519,0;-1.9057,.2411,0;.498,3.2926,0;1.2259,6.0258,0;;-.3065,.9519,0;2.7299,3.43,0;-.642,7.255,0;1.5883,-.8097,0;1.8646,2.9287,0;-.1407,6.3897,0;1.3633,3.7939,0;.3606,5.5244,0;.5007,1.5426,0;1.0014,0,0;.862,4.6592,0;2.2646,1.2597,0;-2.7143,.8294,0;-.3688,3.7913,0;1.2244,7.0258,0;-2.0108,-.7533,0;2.0927,5.5271,0;-2.4019,10.2924,0;3.6484,-3.652,0;-3.1524,8.9943,0;-.9025,10.2979,0;2.1573,-3.8103,0;4.2628,-2.2843,0;-2.3991,7.692,0;-.1472,8.9967,0;1.2735,-2.5927,0;3.3807,-1.0654,0;.0518,-.4973,0;-.4893,-.1031,0;-.5571,1.3846,0;2.9805,2.9974,0;2.4792,3.8626,0;3.1625,3.6806,0;-1.0746,7.0043,0;-.2094,7.5056,0;1.1834,-1.1031,0;1.9931,-.5163,0;1.432,2.678,0;2.1153,2.496,0;-.5733,6.139,0;.2919,6.6404,0;1.7959,4.0446,0;-.072,5.2738,0;1.2946,4.9098,0;.4293,4.4085,0;
Duplicates	CHEMBL100826_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100826_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100826_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100826_p7.sdf