CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189878_p7 (103992)

Formula C₁₆H₁₉N₃O₄

MW 317.34

InChIKey XMEUQXQNFRSXLF-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.82

logP -0.6948

PSA 121.27

MR 88.7094

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.90228

PM7_Total_Energy_ev -3959.71111

PM7_Electronic_Energy_ev -31115.42971

PM7_Dipole_Debye 17.19202

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.78

PM7_LUMO_Energy_ev -0.873

PM7_COSMO_Area_square_ang 299.32

PM7_COSMO_Volue_cubic_ang 370.27

PM7_Electron_Affinity_ev 0.873

PM7_Ionization_Energy_ev 7.78

PM7_Energy_Gap_ev 6.907

PM7_Global_Hardness_ev 3.4535

PM7_Global_Softness_ev 0.2895613146083683

PM7_Chemical_Potential_ev -4.3265

PM7_Electronigativity_ev 4.3265

PM7_Back_Donation_Energy_ev -0.863375

PM7_Electrophilicity_ev 2.7100915375705807

OPENEYE_Name (2~{S},4~{R})-1-[(2~{S})-2-azaniumyl-3-(1~{H}-indol-3-yl)propanoyl]-4-hydroxy-pyrrolidine-2-carboxylate

SMILES c1ccc2c(c1)c(c[nH]2)CC(C(=O)N3CC(CC3C(=O)[O-])O)[NH3+]

Canonical_SMILES O[C@H]1CN([C@@H](C1)C(=O)O)C(=O)[C@H](Cc1c[nH]c2c1cccc2)[NH3+]

InChI 1/C16H19N3O4/c17-12(5-9-7-18-13-4-2-1-3-11(9)13)15(21)19-8-10(20)6-14(19)16(22)23/h1-4,7,10,12,14,18,20H,5-6,8,17H2,(H,22,23)/f/h17H

InChI_3D 1S/C16H19N3O4/c17-12(5-9-7-18-13-4-2-1-3-11(9)13)15(21)19-8-10(20)6-14(19)16(22)23/h1-4,7,10,12,14,18,20H,5-6,8,17H2,(H,22,23)/p+1/t10-,12+,14+/m1/s1

AuxInfo 1/1/N:1,2,3,4,15,11,5,12,7,14,6,16,8,13,10,9,19,17,18,23,21,20,22/E:(22,23)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCNNN+OOO-OHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;;;s9s11;s11s12;s7;s10s15;s5s8;s10s12s13;s16;d9;d10;s9;s14;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s14;s15;s15;s16;s17;s19;s19;s23;s19;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;7.5821,-1.6537,0;4.2628,-1.9057,0;6.4884,-3.2327,0;4.9028,-3.5741,0;5.9849,-2.3688,0;5.8193,-3.9779,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;5.0059,-2.5748,0;2.3607,-2.5236,0;7.6845,-.6589,0;4.4708,-.9275,0;8.3923,-2.2398,0;4.949,-5.4962,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;6.8238,-3.6035,0;6.8919,-2.9375,0;4.4134,-3.4714,0;4.7498,-4.0501,0;5.8303,-1.8933,0;6.2245,-4.2709,0;2.5272,-1.4181,0;3.4783,-1.1091,0;3.4662,-2.6902,0;2.8483,1.7924,0;2.2062,-2.0481,0;2.5152,-2.9992,0;5.2004,-5.9284,0;1.8851,-2.6781,0;

Duplicates ChEBI189878_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189878_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189878_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189878_p7.sdf

Formula	C₁₆H₁₉N₃O₄
MW	317.34
InChIKey	XMEUQXQNFRSXLF-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.82
logP	-0.6948
PSA	121.27
MR	88.7094
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.90228
PM7_Total_Energy_ev	-3959.71111
PM7_Electronic_Energy_ev	-31115.42971
PM7_Dipole_Debye	17.19202
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.78
PM7_LUMO_Energy_ev	-0.873
PM7_COSMO_Area_square_ang	299.32
PM7_COSMO_Volue_cubic_ang	370.27
PM7_Electron_Affinity_ev	0.873
PM7_Ionization_Energy_ev	7.78
PM7_Energy_Gap_ev	6.907
PM7_Global_Hardness_ev	3.4535
PM7_Global_Softness_ev	0.2895613146083683
PM7_Chemical_Potential_ev	-4.3265
PM7_Electronigativity_ev	4.3265
PM7_Back_Donation_Energy_ev	-0.863375
PM7_Electrophilicity_ev	2.7100915375705807
OPENEYE_Name	(2~{S},4~{R})-1-[(2~{S})-2-azaniumyl-3-(1~{H}-indol-3-yl)propanoyl]-4-hydroxy-pyrrolidine-2-carboxylate
SMILES	c1ccc2c(c1)c(c[nH]2)CC(C(=O)N3CC(CC3C(=O)[O-])O)[NH3+]
Canonical_SMILES	O[C@H]1CN([C@@H](C1)C(=O)O)C(=O)[C@H](Cc1c[nH]c2c1cccc2)[NH3+]
InChI	1/C16H19N3O4/c17-12(5-9-7-18-13-4-2-1-3-11(9)13)15(21)19-8-10(20)6-14(19)16(22)23/h1-4,7,10,12,14,18,20H,5-6,8,17H2,(H,22,23)/f/h17H
InChI_3D	1S/C16H19N3O4/c17-12(5-9-7-18-13-4-2-1-3-11(9)13)15(21)19-8-10(20)6-14(19)16(22)23/h1-4,7,10,12,14,18,20H,5-6,8,17H2,(H,22,23)/p+1/t10-,12+,14+/m1/s1
AuxInfo	1/1/N:1,2,3,4,15,11,5,12,7,14,6,16,8,13,10,9,19,17,18,23,21,20,22/E:(22,23)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCNNN+OOO-OHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;;;s9s11;s11s12;s7;s10s15;s5s8;s10s12s13;s16;d9;d10;s9;s14;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s14;s15;s15;s16;s17;s19;s19;s23;s19;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;7.5821,-1.6537,0;4.2628,-1.9057,0;6.4884,-3.2327,0;4.9028,-3.5741,0;5.9849,-2.3688,0;5.8193,-3.9779,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;5.0059,-2.5748,0;2.3607,-2.5236,0;7.6845,-.6589,0;4.4708,-.9275,0;8.3923,-2.2398,0;4.949,-5.4962,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;6.8238,-3.6035,0;6.8919,-2.9375,0;4.4134,-3.4714,0;4.7498,-4.0501,0;5.8303,-1.8933,0;6.2245,-4.2709,0;2.5272,-1.4181,0;3.4783,-1.1091,0;3.4662,-2.6902,0;2.8483,1.7924,0;2.2062,-2.0481,0;2.5152,-2.9992,0;5.2004,-5.9284,0;1.8851,-2.6781,0;
Duplicates	ChEBI189878_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189878_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189878_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189878_p7.sdf