CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193457_s0_p0 (106795)

Formula C₁₈H₂₁NO₅

MW 331.37

InChIKey KFMXDICDNMVTJN-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 46

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 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.42

logP 1.6338

PSA 110.02

MR 88.8501

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -173.08244

PM7_Total_Energy_ev -4156.79373

PM7_Electronic_Energy_ev -33042.35921

PM7_Dipole_Debye 2.72921

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.036

PM7_LUMO_Energy_ev 0.042

PM7_COSMO_Area_square_ang 328.13

PM7_COSMO_Volue_cubic_ang 402.11

PM7_Electron_Affinity_ev -0.042

PM7_Ionization_Energy_ev 9.036

PM7_Energy_Gap_ev 9.078

PM7_Global_Hardness_ev 4.539

PM7_Global_Softness_ev 0.2203128442388191

PM7_Chemical_Potential_ev -4.497

PM7_Electronigativity_ev 4.497

PM7_Back_Donation_Energy_ev -1.13475

PM7_Electrophilicity_ev 2.2276943159286184

OPENEYE_Name (2~{R},3~{R},4~{S},5~{R})-2,5-dihydroxy-4-(2-hydroxyphenyl)-5-(methylamino)-3-phenyl-pentanoic acid

SMILES c1ccc(cc1)C(C(c2ccccc2O)C(NC)O)C(C(=O)O)O

Canonical_SMILES CN[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/h23H

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)/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:14,1,2,3,4,5,6,7,8,9,10,11,12,15,16,17,18,13,19,21,23,24,22,20/E:(3,4)(7,8)/rA:45cCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHH/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;s22;s23;s24;/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;2.866,2.2604,0;0,3.7604,0;1,3.7604,0;-1,3.7604,0;2,3.7604,0;2,2.7604,0;-2.5,4.6264,0;2.7395,5.513,0;-2.5,2.8944,0;-1,4.7604,0;3,3.7604,0;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;3.116,2.6934,0;2.616,1.8274,0;3.299,2.0104,0;0,4.2604,0;1,3.2604,0;-1,3.2604,0;2,4.2604,0;1.567,2.5104,0;3.1717,5.7642,0;-3,2.8944,0;-1.433,5.0104,0;3.25,4.1934,0;

Duplicates ChEBI193457_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193457_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193457_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193457_s0_p0.sdf

Formula	C₁₈H₂₁NO₅
MW	331.37
InChIKey	KFMXDICDNMVTJN-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	46
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	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.42
logP	1.6338
PSA	110.02
MR	88.8501
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-173.08244
PM7_Total_Energy_ev	-4156.79373
PM7_Electronic_Energy_ev	-33042.35921
PM7_Dipole_Debye	2.72921
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.036
PM7_LUMO_Energy_ev	0.042
PM7_COSMO_Area_square_ang	328.13
PM7_COSMO_Volue_cubic_ang	402.11
PM7_Electron_Affinity_ev	-0.042
PM7_Ionization_Energy_ev	9.036
PM7_Energy_Gap_ev	9.078
PM7_Global_Hardness_ev	4.539
PM7_Global_Softness_ev	0.2203128442388191
PM7_Chemical_Potential_ev	-4.497
PM7_Electronigativity_ev	4.497
PM7_Back_Donation_Energy_ev	-1.13475
PM7_Electrophilicity_ev	2.2276943159286184
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{R})-2,5-dihydroxy-4-(2-hydroxyphenyl)-5-(methylamino)-3-phenyl-pentanoic acid
SMILES	c1ccc(cc1)C(C(c2ccccc2O)C(NC)O)C(C(=O)O)O
Canonical_SMILES	CN[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/h23H
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)/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:14,1,2,3,4,5,6,7,8,9,10,11,12,15,16,17,18,13,19,21,23,24,22,20/E:(3,4)(7,8)/rA:45cCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHH/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;s22;s23;s24;/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;2.866,2.2604,0;0,3.7604,0;1,3.7604,0;-1,3.7604,0;2,3.7604,0;2,2.7604,0;-2.5,4.6264,0;2.7395,5.513,0;-2.5,2.8944,0;-1,4.7604,0;3,3.7604,0;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;3.116,2.6934,0;2.616,1.8274,0;3.299,2.0104,0;0,4.2604,0;1,3.2604,0;-1,3.2604,0;2,4.2604,0;1.567,2.5104,0;3.1717,5.7642,0;-3,2.8944,0;-1.433,5.0104,0;3.25,4.1934,0;
Duplicates	ChEBI193457_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193457_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193457_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193457_s0_p0.sdf