CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4786_p7 (1957)

Formula C₁₈H₂₃N₂O₅

MW 347.39

InChIKey LZFZMUMEGBBDTC-DLOYXYMSNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 50

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.89

logP 0.0378

PSA 111.52

MR 96.785

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -230.18313

PM7_Total_Energy_ev -4372.62798

PM7_Electronic_Energy_ev -33680.833

PM7_Dipole_Debye 11.64802

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.226

PM7_LUMO_Energy_ev 1.865

PM7_COSMO_Area_square_ang 365.94

PM7_COSMO_Volue_cubic_ang 423.43

PM7_Electron_Affinity_ev -1.865

PM7_Ionization_Energy_ev 5.226

PM7_Energy_Gap_ev 7.091

PM7_Global_Hardness_ev 3.5455

PM7_Global_Softness_ev 0.2820476660555634

PM7_Chemical_Potential_ev -1.6805

PM7_Electronigativity_ev 1.6805

PM7_Back_Donation_Energy_ev -0.886375

PM7_Electrophilicity_ev 0.398262621633056

OPENEYE_Name (2~{S})-1-[(2~{S})-2-[[(1~{S})-1-carboxylato-3-phenyl-propyl]ammonio]propanoyl]pyrrolidine-2-carboxylate

SMILES c1ccc(cc1)CCC(C(=O)[O-])[NH2+]C(C(=O)N2CCCC2C(=O)[O-])C

Canonical_SMILES OC(=O)[C@@H]([NH2+][C@H](C(=O)N1CCC[C@H]1C(=O)O)C)CCc1ccccc1

InChI 1/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/p-1/fC18H23N2O5/h19H/q-1

InChI_3D 1S/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/p+1/t12-,14-,15-/m0/s1

AuxInfo 1/1/N:14,1,2,3,10,4,5,11,15,16,12,17,6,18,13,8,9,7,20,19,22,23,25,21,24/E:(3,4)(6,7)(22,23)(24,25)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCNN+OOOO-O-HHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s10;s10;s7s11;;s6;s15;s8s14;s9s16;s8s12s13;s17s18;d7;d8;d9;s7;s9;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;s20;s20;/rC:3.1284,9.1178,0;3.6322,8.254,0;2.1284,9.1192,0;3.131,7.3827,0;1.6271,8.2479,0;2.1259,7.3752,0;2.9108,.2372,0;.4993,2.5426,0;-.237,5.2735,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.2343,3.54,0;1.6272,6.5084,0;1.1285,5.6416,0;-.3675,3.0413,0;.6298,4.7749,0;.5008,1.5426,0;.1312,3.9081,0;3.0136,-.7575,0;1.3645,3.0439,0;-.2385,6.2735,0;3.7208,.8236,0;-1.1022,4.7722,0;3.3777,9.5512,0;4.1322,8.2555,0;1.8783,9.5522,0;3.3829,6.9508,0;1.1271,8.2486,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;-1.4836,3.1066,0;-.985,3.9733,0;-1.6677,3.7893,0;2.0606,6.2591,0;1.1938,6.7578,0;1.5619,5.3923,0;.6951,5.891,0;-.6169,2.6079,0;1.0632,4.5255,0;-.3022,4.1574,0;.5646,3.6587,0;

Duplicates ChEBI4786_p7;ChEBI59877_m1_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4786_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4786_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4786_p7.sdf

Formula	C₁₈H₂₃N₂O₅
MW	347.39
InChIKey	LZFZMUMEGBBDTC-DLOYXYMSNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	50
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.89
logP	0.0378
PSA	111.52
MR	96.785
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-230.18313
PM7_Total_Energy_ev	-4372.62798
PM7_Electronic_Energy_ev	-33680.833
PM7_Dipole_Debye	11.64802
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.226
PM7_LUMO_Energy_ev	1.865
PM7_COSMO_Area_square_ang	365.94
PM7_COSMO_Volue_cubic_ang	423.43
PM7_Electron_Affinity_ev	-1.865
PM7_Ionization_Energy_ev	5.226
PM7_Energy_Gap_ev	7.091
PM7_Global_Hardness_ev	3.5455
PM7_Global_Softness_ev	0.2820476660555634
PM7_Chemical_Potential_ev	-1.6805
PM7_Electronigativity_ev	1.6805
PM7_Back_Donation_Energy_ev	-0.886375
PM7_Electrophilicity_ev	0.398262621633056
OPENEYE_Name	(2~{S})-1-[(2~{S})-2-[[(1~{S})-1-carboxylato-3-phenyl-propyl]ammonio]propanoyl]pyrrolidine-2-carboxylate
SMILES	c1ccc(cc1)CCC(C(=O)[O-])[NH2+]C(C(=O)N2CCCC2C(=O)[O-])C
Canonical_SMILES	OC(=O)[C@@H]([NH2+][C@H](C(=O)N1CCC[C@H]1C(=O)O)C)CCc1ccccc1
InChI	1/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/p-1/fC18H23N2O5/h19H/q-1
InChI_3D	1S/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/p+1/t12-,14-,15-/m0/s1
AuxInfo	1/1/N:14,1,2,3,10,4,5,11,15,16,12,17,6,18,13,8,9,7,20,19,22,23,25,21,24/E:(3,4)(6,7)(22,23)(24,25)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCNN+OOOO-O-HHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s10;s10;s7s11;;s6;s15;s8s14;s9s16;s8s12s13;s17s18;d7;d8;d9;s7;s9;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;s20;s20;/rC:3.1284,9.1178,0;3.6322,8.254,0;2.1284,9.1192,0;3.131,7.3827,0;1.6271,8.2479,0;2.1259,7.3752,0;2.9108,.2372,0;.4993,2.5426,0;-.237,5.2735,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.2343,3.54,0;1.6272,6.5084,0;1.1285,5.6416,0;-.3675,3.0413,0;.6298,4.7749,0;.5008,1.5426,0;.1312,3.9081,0;3.0136,-.7575,0;1.3645,3.0439,0;-.2385,6.2735,0;3.7208,.8236,0;-1.1022,4.7722,0;3.3777,9.5512,0;4.1322,8.2555,0;1.8783,9.5522,0;3.3829,6.9508,0;1.1271,8.2486,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;-1.4836,3.1066,0;-.985,3.9733,0;-1.6677,3.7893,0;2.0606,6.2591,0;1.1938,6.7578,0;1.5619,5.3923,0;.6951,5.891,0;-.6169,2.6079,0;1.0632,4.5255,0;-.3022,4.1574,0;.5646,3.6587,0;
Duplicates	ChEBI4786_p7;ChEBI59877_m1_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4786_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4786_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4786_p7.sdf