CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188341 (2530315)

Formula C₁₅H₁₉NO₅

MW 293.32

InChIKey MPKPBKDIGSQFSD-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.46

logP 0.0344

PSA 99.02

MR 75.6401

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -181.29682

PM7_Total_Energy_ev -3761.29876

PM7_Electronic_Energy_ev -25787.39108

PM7_Dipole_Debye 6.87385

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.659

PM7_LUMO_Energy_ev -0.797

PM7_COSMO_Area_square_ang 314.3

PM7_COSMO_Volue_cubic_ang 344.12

PM7_Electron_Affinity_ev 0.797

PM7_Ionization_Energy_ev 9.659

PM7_Energy_Gap_ev 8.862

PM7_Global_Hardness_ev 4.431

PM7_Global_Softness_ev 0.22568269013766645

PM7_Chemical_Potential_ev -5.228

PM7_Electronigativity_ev 5.228

PM7_Back_Donation_Energy_ev -1.10775

PM7_Electrophilicity_ev 3.0841778379598286

OPENEYE_Name (~{E})-3-phenyl-~{N}-[(2~{S},3~{S},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]prop-2-enamide

SMILES c1ccc(cc1)C=CC(=O)NC2C(C(C(C(O2)C)O)O)O

Canonical_SMILES O=C(N[C@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O)/C=C/c1ccccc1

InChI 1/C15H19NO5/c1-9-12(18)13(19)14(20)15(21-9)16-11(17)8-7-10-5-3-2-4-6-10/h2-9,12-15,18-20H,1H3,(H,16,17)/f/h16H

InChI_3D 1S/C15H19NO5/c1-9-12(18)13(19)14(20)15(21-9)16-11(17)8-7-10-5-3-2-4-6-10/h2-9,12-15,18-20H,1H3,(H,16,17)/b8-7+/t9-,12+,13+,14-,15-/m0/s1

AuxInfo 1/1/N:15,1,2,3,4,5,7,8,13,6,9,11,10,12,14,16,17,20,19,21,18/E:(3,4)(5,6)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;w7;s8;;s10;s10;s11;s12;s13;s9s14;d9;s13s14;s10;s11;s12;s1;s2;s3;s4;s5;s7;s8;s10;s11;s12;s13;s14;s15;s15;s15;s16;s19;s20;s21;/rC:1.3201,7.7413,0;1.9621,6.9746,0;.3341,7.5744,0;1.6146,6.0313,0;-.0134,6.6312,0;.6251,5.8549,0;.2794,4.9165,0;.9192,4.1479,0;.5734,3.2096,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5903,1.1954,0;1.2132,2.441,0;-.412,3.0398,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.493,8.2105,0;2.4548,7.0602,0;.0148,7.9591,0;1.9356,5.648,0;-.5064,6.5477,0;-.2134,4.8316,0;1.4119,4.2328,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-2.6781,1.6877,0;-2.5025,.7032,0;-3.0825,1.1076,0;1.706,2.5259,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;

Duplicates CHEMBL5188341

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188341.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188341.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188341.sdf

Formula	C₁₅H₁₉NO₅
MW	293.32
InChIKey	MPKPBKDIGSQFSD-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.46
logP	0.0344
PSA	99.02
MR	75.6401
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-181.29682
PM7_Total_Energy_ev	-3761.29876
PM7_Electronic_Energy_ev	-25787.39108
PM7_Dipole_Debye	6.87385
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.659
PM7_LUMO_Energy_ev	-0.797
PM7_COSMO_Area_square_ang	314.3
PM7_COSMO_Volue_cubic_ang	344.12
PM7_Electron_Affinity_ev	0.797
PM7_Ionization_Energy_ev	9.659
PM7_Energy_Gap_ev	8.862
PM7_Global_Hardness_ev	4.431
PM7_Global_Softness_ev	0.22568269013766645
PM7_Chemical_Potential_ev	-5.228
PM7_Electronigativity_ev	5.228
PM7_Back_Donation_Energy_ev	-1.10775
PM7_Electrophilicity_ev	3.0841778379598286
OPENEYE_Name	(~{E})-3-phenyl-~{N}-[(2~{S},3~{S},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]prop-2-enamide
SMILES	c1ccc(cc1)C=CC(=O)NC2C(C(C(C(O2)C)O)O)O
Canonical_SMILES	O=C(N[C@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O)/C=C/c1ccccc1
InChI	1/C15H19NO5/c1-9-12(18)13(19)14(20)15(21-9)16-11(17)8-7-10-5-3-2-4-6-10/h2-9,12-15,18-20H,1H3,(H,16,17)/f/h16H
InChI_3D	1S/C15H19NO5/c1-9-12(18)13(19)14(20)15(21-9)16-11(17)8-7-10-5-3-2-4-6-10/h2-9,12-15,18-20H,1H3,(H,16,17)/b8-7+/t9-,12+,13+,14-,15-/m0/s1
AuxInfo	1/1/N:15,1,2,3,4,5,7,8,13,6,9,11,10,12,14,16,17,20,19,21,18/E:(3,4)(5,6)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;w7;s8;;s10;s10;s11;s12;s13;s9s14;d9;s13s14;s10;s11;s12;s1;s2;s3;s4;s5;s7;s8;s10;s11;s12;s13;s14;s15;s15;s15;s16;s19;s20;s21;/rC:1.3201,7.7413,0;1.9621,6.9746,0;.3341,7.5744,0;1.6146,6.0313,0;-.0134,6.6312,0;.6251,5.8549,0;.2794,4.9165,0;.9192,4.1479,0;.5734,3.2096,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5903,1.1954,0;1.2132,2.441,0;-.412,3.0398,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.493,8.2105,0;2.4548,7.0602,0;.0148,7.9591,0;1.9356,5.648,0;-.5064,6.5477,0;-.2134,4.8316,0;1.4119,4.2328,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-2.6781,1.6877,0;-2.5025,.7032,0;-3.0825,1.1076,0;1.706,2.5259,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;
Duplicates	CHEMBL5188341
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188341.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188341.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188341.sdf