CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189878_p0 (103991)

Formula C₁₆H₁₉N₃O₄

MW 317.34

InChIKey XMEUQXQNFRSXLF-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 44

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 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -3.53

logP 0.7223

PSA 119.65

MR 87.4517

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.9294

PM7_Total_Energy_ev -3961.60013

PM7_Electronic_Energy_ev -30989.21339

PM7_Dipole_Debye 5.0549

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.47

PM7_LUMO_Energy_ev -0.153

PM7_COSMO_Area_square_ang 304.03

PM7_COSMO_Volue_cubic_ang 375.66

PM7_Electron_Affinity_ev 0.153

PM7_Ionization_Energy_ev 8.47

PM7_Energy_Gap_ev 8.317

PM7_Global_Hardness_ev 4.1585

PM7_Global_Softness_ev 0.24047132379463748

PM7_Chemical_Potential_ev -4.3115

PM7_Electronigativity_ev 4.3115

PM7_Back_Donation_Energy_ev -1.039625

PM7_Electrophilicity_ev 2.2350645966093543

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

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

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

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/h22H

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)/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:1,2,3,4,15,11,5,12,7,14,6,16,8,13,10,9,19,17,18,23,21,22,20/rA:42cCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHH/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;s22;s23;/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;5.3676,-5.9994,0;3.6207,-3.1657,0;6.0023,-4.1865,0;5.3467,-2.7029,0;5.0075,-4.2868,0;6.2121,-3.2072,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;4.5988,-3.3737,0;2.3607,-2.5236,0;4.623,-6.6669,0;2.9515,-3.9088,0;6.3179,-6.3104,0;6.929,-1.6108,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;6.4995,-4.24,0;6.0007,-4.6865,0;4.976,-2.3674,0;5.642,-2.2994,0;4.5319,-4.4412,0;6.6873,-3.3628,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.7873,-2.0602,0;2.8483,1.7924,0;2.2567,-3.0127,0;1.9891,-2.189,0;6.4208,-6.7997,0;7.4264,-1.5601,0;

Duplicates ChEBI189878_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189878_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189878_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189878_p0.sdf

Formula	C₁₆H₁₉N₃O₄
MW	317.34
InChIKey	XMEUQXQNFRSXLF-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	44
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	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-3.53
logP	0.7223
PSA	119.65
MR	87.4517
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.9294
PM7_Total_Energy_ev	-3961.60013
PM7_Electronic_Energy_ev	-30989.21339
PM7_Dipole_Debye	5.0549
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.47
PM7_LUMO_Energy_ev	-0.153
PM7_COSMO_Area_square_ang	304.03
PM7_COSMO_Volue_cubic_ang	375.66
PM7_Electron_Affinity_ev	0.153
PM7_Ionization_Energy_ev	8.47
PM7_Energy_Gap_ev	8.317
PM7_Global_Hardness_ev	4.1585
PM7_Global_Softness_ev	0.24047132379463748
PM7_Chemical_Potential_ev	-4.3115
PM7_Electronigativity_ev	4.3115
PM7_Back_Donation_Energy_ev	-1.039625
PM7_Electrophilicity_ev	2.2350645966093543
OPENEYE_Name	(2~{S},4~{R})-1-[(2~{S})-2-amino-3-(1~{H}-indol-3-yl)propanoyl]-4-hydroxy-pyrrolidine-2-carboxylic acid
SMILES	c1ccc2c(c1)c(c[nH]2)CC(C(=O)N3CC(CC3C(=O)O)O)N
Canonical_SMILES	O[C@H]1CN([C@@H](C1)C(=O)O)C(=O)[C@H](Cc1c[nH]c2c1cccc2)N
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/h22H
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)/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:1,2,3,4,15,11,5,12,7,14,6,16,8,13,10,9,19,17,18,23,21,22,20/rA:42cCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHH/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;s22;s23;/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;5.3676,-5.9994,0;3.6207,-3.1657,0;6.0023,-4.1865,0;5.3467,-2.7029,0;5.0075,-4.2868,0;6.2121,-3.2072,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;4.5988,-3.3737,0;2.3607,-2.5236,0;4.623,-6.6669,0;2.9515,-3.9088,0;6.3179,-6.3104,0;6.929,-1.6108,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;6.4995,-4.24,0;6.0007,-4.6865,0;4.976,-2.3674,0;5.642,-2.2994,0;4.5319,-4.4412,0;6.6873,-3.3628,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.7873,-2.0602,0;2.8483,1.7924,0;2.2567,-3.0127,0;1.9891,-2.189,0;6.4208,-6.7997,0;7.4264,-1.5601,0;
Duplicates	ChEBI189878_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189878_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189878_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189878_p0.sdf