CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193457_s0_p7 (106796)

Formula C₁₈H₂₁NO₅

MW 331.37

InChIKey KFMXDICDNMVTJN-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 6

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.91

logP 0.2167

PSA 114.6

MR 90.1078

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.46938

PM7_Total_Energy_ev -4154.8189

PM7_Electronic_Energy_ev -33240.31471

PM7_Dipole_Debye 21.26462

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.713

PM7_LUMO_Energy_ev -1.043

PM7_COSMO_Area_square_ang 326.11

PM7_COSMO_Volue_cubic_ang 397.46

PM7_Electron_Affinity_ev 1.043

PM7_Ionization_Energy_ev 7.713

PM7_Energy_Gap_ev 6.67

PM7_Global_Hardness_ev 3.335

PM7_Global_Softness_ev 0.29985007496251875

PM7_Chemical_Potential_ev -4.378

PM7_Electronigativity_ev 4.378

PM7_Back_Donation_Energy_ev -0.83375

PM7_Electrophilicity_ev 2.8735958020989507

OPENEYE_Name (2~{R},3~{R},4~{S},5~{R})-2,5-dihydroxy-4-(2-hydroxyphenyl)-5-(methylammonio)-3-phenyl-pentanoate

SMILES c1ccc(cc1)C(C(c2ccccc2O)C([NH2+]C)O)C(C(=O)[O-])O

Canonical_SMILES C[NH2+][C@@H]([C@H](c1ccccc1O)[C@@H]([C@H](C(=O)O)O)c1ccccc1)O

InChI 1/C18H21NO5/c1-19-17(22)15(12-9-5-6-10-13(12)20)14(16(21)18(23)24)11-7-3-2-4-8-11/h2-10,14-17,19-22H,1H3,(H,23,24)/f/h19H

InChI_3D 1S/C18H21NO5/c1-19-17(22)15(12-9-5-6-10-13(12)20)14(16(21)18(23)24)11-7-3-2-4-8-11/h2-10,14-17,19-22H,1H3,(H,23,24)/p+1/t14-,15+,16+,17+/m0/s1

AuxInfo 1/1/N:14,1,2,3,4,5,6,7,8,9,10,11,12,15,16,17,18,13,19,21,23,24,20,22/E:(3,4)(7,8)(23,24)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCN+OOO-OOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;;s10;s11s15;s13s15;s16;s14s18;d13;s12;s13;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s14;s15;s16;s17;s18;s19;s21;s23;s24;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.1279,7.0105,0;-.9911,7.5155,0;-.8675,1.5027,0;.8675,1.5027,0;-.128,6.0104,0;-1.8631,7.0155,0;0,2.0104,0;-1,5.5104,0;-1.872,6.0104,0;2,3.7604,0;-4,3.7604,0;0,3.7604,0;-1,3.7604,0;1,3.7604,0;-2,3.7604,0;-3,3.7604,0;2.5,4.6264,0;-2.7395,5.513,0;2.5,2.8944,0;1,4.7604,0;-2,2.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;.3058,7.2592,0;-.9889,8.0155,0;-1.3012,1.7514,0;1.3012,1.7514,0;.3046,5.7598,0;-2.2946,7.2681,0;-4,3.2604,0;-4,4.2604,0;-4.5,3.7604,0;0,4.2604,0;-1,3.2604,0;1,3.2604,0;-2,4.2604,0;-3,4.2604,0;-3.1717,5.7642,0;1.433,5.0104,0;-2.433,2.5104,0;-3,3.2604,0;

Duplicates ChEBI193457_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193457_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193457_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193457_s0_p7.sdf

Formula	C₁₈H₂₁NO₅
MW	331.37
InChIKey	KFMXDICDNMVTJN-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	6
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.91
logP	0.2167
PSA	114.6
MR	90.1078
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.46938
PM7_Total_Energy_ev	-4154.8189
PM7_Electronic_Energy_ev	-33240.31471
PM7_Dipole_Debye	21.26462
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.713
PM7_LUMO_Energy_ev	-1.043
PM7_COSMO_Area_square_ang	326.11
PM7_COSMO_Volue_cubic_ang	397.46
PM7_Electron_Affinity_ev	1.043
PM7_Ionization_Energy_ev	7.713
PM7_Energy_Gap_ev	6.67
PM7_Global_Hardness_ev	3.335
PM7_Global_Softness_ev	0.29985007496251875
PM7_Chemical_Potential_ev	-4.378
PM7_Electronigativity_ev	4.378
PM7_Back_Donation_Energy_ev	-0.83375
PM7_Electrophilicity_ev	2.8735958020989507
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{R})-2,5-dihydroxy-4-(2-hydroxyphenyl)-5-(methylammonio)-3-phenyl-pentanoate
SMILES	c1ccc(cc1)C(C(c2ccccc2O)C([NH2+]C)O)C(C(=O)[O-])O
Canonical_SMILES	C[NH2+][C@@H]([C@H](c1ccccc1O)[C@@H]([C@H](C(=O)O)O)c1ccccc1)O
InChI	1/C18H21NO5/c1-19-17(22)15(12-9-5-6-10-13(12)20)14(16(21)18(23)24)11-7-3-2-4-8-11/h2-10,14-17,19-22H,1H3,(H,23,24)/f/h19H
InChI_3D	1S/C18H21NO5/c1-19-17(22)15(12-9-5-6-10-13(12)20)14(16(21)18(23)24)11-7-3-2-4-8-11/h2-10,14-17,19-22H,1H3,(H,23,24)/p+1/t14-,15+,16+,17+/m0/s1
AuxInfo	1/1/N:14,1,2,3,4,5,6,7,8,9,10,11,12,15,16,17,18,13,19,21,23,24,20,22/E:(3,4)(7,8)(23,24)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCN+OOO-OOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;;s10;s11s15;s13s15;s16;s14s18;d13;s12;s13;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s14;s15;s16;s17;s18;s19;s21;s23;s24;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.1279,7.0105,0;-.9911,7.5155,0;-.8675,1.5027,0;.8675,1.5027,0;-.128,6.0104,0;-1.8631,7.0155,0;0,2.0104,0;-1,5.5104,0;-1.872,6.0104,0;2,3.7604,0;-4,3.7604,0;0,3.7604,0;-1,3.7604,0;1,3.7604,0;-2,3.7604,0;-3,3.7604,0;2.5,4.6264,0;-2.7395,5.513,0;2.5,2.8944,0;1,4.7604,0;-2,2.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;.3058,7.2592,0;-.9889,8.0155,0;-1.3012,1.7514,0;1.3012,1.7514,0;.3046,5.7598,0;-2.2946,7.2681,0;-4,3.2604,0;-4,4.2604,0;-4.5,3.7604,0;0,4.2604,0;-1,3.2604,0;1,3.2604,0;-2,4.2604,0;-3,4.2604,0;-3.1717,5.7642,0;1.433,5.0104,0;-2.433,2.5104,0;-3,3.2604,0;
Duplicates	ChEBI193457_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193457_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193457_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193457_s0_p7.sdf