CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190739 (2532993)

Formula C₁₀H₁₉NO₅

MW 233.26

InChIKey ZWGUEJFVRGUTSD-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 6

Unbranched_Chain 1

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 -1.06

logP -1.023

PSA 99.02

MR 55.6421

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -239.07539

PM7_Total_Energy_ev -3148.35633

PM7_Electronic_Energy_ev -20447.11511

PM7_Dipole_Debye 7.19626

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.774

PM7_LUMO_Energy_ev 0.902

PM7_COSMO_Area_square_ang 256.26

PM7_COSMO_Volue_cubic_ang 278.68

PM7_Electron_Affinity_ev -0.902

PM7_Ionization_Energy_ev 9.774

PM7_Energy_Gap_ev 10.676

PM7_Global_Hardness_ev 5.338

PM7_Global_Softness_ev 0.18733608092918697

PM7_Chemical_Potential_ev -4.436

PM7_Electronigativity_ev 4.436

PM7_Back_Donation_Energy_ev -1.3345

PM7_Electrophilicity_ev 1.843208692394155

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

SMILES C(=O)(C(C)C)NC1C(C(C(C(O1)C)O)O)O

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

InChI 1/C10H19NO5/c1-4(2)9(15)11-10-8(14)7(13)6(12)5(3)16-10/h4-8,10,12-14H,1-3H3,(H,11,15)/f/h11H

InChI_3D 1S/C10H19NO5/c1-4(2)9(15)11-10-8(14)7(13)6(12)5(3)16-10/h4-8,10,12-14H,1-3H3,(H,11,15)/t5-,6+,7+,8-,10-/m0/s1

AuxInfo 1/1/N:8,9,7,10,5,3,2,4,1,6,11,15,14,16,12,13/E:(1,2)/F:m/E:m/rA:35cCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;;;s1s8s9;s1s6;d1;s5s6;s2;s3;s4;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s14;s15;s16;/rC:.8327,3.9134,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5903,1.1954,0;2.1168,4.506,0;.2401,5.1974,0;1.1784,4.8517,0;1.4725,3.1448,0;-.1528,3.7436,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-.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;1.9439,4.0368,0;2.2896,4.9752,0;2.586,4.3331,0;.413,5.6666,0;-.2291,5.3703,0;.0672,4.7282,0;1.3513,5.3209,0;1.9652,3.2297,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;

Duplicates CHEMBL5190739

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190739.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190739.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190739.sdf

Formula	C₁₀H₁₉NO₅
MW	233.26
InChIKey	ZWGUEJFVRGUTSD-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	6
Unbranched_Chain	1
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	-1.06
logP	-1.023
PSA	99.02
MR	55.6421
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-239.07539
PM7_Total_Energy_ev	-3148.35633
PM7_Electronic_Energy_ev	-20447.11511
PM7_Dipole_Debye	7.19626
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.774
PM7_LUMO_Energy_ev	0.902
PM7_COSMO_Area_square_ang	256.26
PM7_COSMO_Volue_cubic_ang	278.68
PM7_Electron_Affinity_ev	-0.902
PM7_Ionization_Energy_ev	9.774
PM7_Energy_Gap_ev	10.676
PM7_Global_Hardness_ev	5.338
PM7_Global_Softness_ev	0.18733608092918697
PM7_Chemical_Potential_ev	-4.436
PM7_Electronigativity_ev	4.436
PM7_Back_Donation_Energy_ev	-1.3345
PM7_Electrophilicity_ev	1.843208692394155
OPENEYE_Name	2-methyl-~{N}-[(2~{S},3~{S},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]propanamide
SMILES	C(=O)(C(C)C)NC1C(C(C(C(O1)C)O)O)O
Canonical_SMILES	O=C(C(C)C)N[C@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C10H19NO5/c1-4(2)9(15)11-10-8(14)7(13)6(12)5(3)16-10/h4-8,10,12-14H,1-3H3,(H,11,15)/f/h11H
InChI_3D	1S/C10H19NO5/c1-4(2)9(15)11-10-8(14)7(13)6(12)5(3)16-10/h4-8,10,12-14H,1-3H3,(H,11,15)/t5-,6+,7+,8-,10-/m0/s1
AuxInfo	1/1/N:8,9,7,10,5,3,2,4,1,6,11,15,14,16,12,13/E:(1,2)/F:m/E:m/rA:35cCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;;;s1s8s9;s1s6;d1;s5s6;s2;s3;s4;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s14;s15;s16;/rC:.8327,3.9134,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5903,1.1954,0;2.1168,4.506,0;.2401,5.1974,0;1.1784,4.8517,0;1.4725,3.1448,0;-.1528,3.7436,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-.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;1.9439,4.0368,0;2.2896,4.9752,0;2.586,4.3331,0;.413,5.6666,0;-.2291,5.3703,0;.0672,4.7282,0;1.3513,5.3209,0;1.9652,3.2297,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;
Duplicates	CHEMBL5190739
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190739.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190739.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190739.sdf