CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15553 (12507)

Formula C₁₃H₁₅NO₅

MW 265.27

InChIKey HYNVCGWXNJDHLB-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0

logP 0.1973

PSA 99.35

MR 71.1886

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -179.16453

PM7_Total_Energy_ev -3461.84903

PM7_Electronic_Energy_ev -22630.1448

PM7_Dipole_Debye 1.8685

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.275

PM7_LUMO_Energy_ev -0.455

PM7_COSMO_Area_square_ang 277.75

PM7_COSMO_Volue_cubic_ang 306.54

PM7_Electron_Affinity_ev 0.455

PM7_Ionization_Energy_ev 9.275

PM7_Energy_Gap_ev 8.82

PM7_Global_Hardness_ev 4.41

PM7_Global_Softness_ev 0.22675736961451248

PM7_Chemical_Potential_ev -4.865

PM7_Electronigativity_ev 4.865

PM7_Back_Donation_Energy_ev -1.1025

PM7_Electrophilicity_ev 2.683472222222222

OPENEYE_Name (3~{R})-3-hydroxy-3-[(4~{S},5~{S})-2-(2-hydroxyphenyl)-5-methyl-4,5-dihydrooxazol-4-yl]propanoic acid

SMILES c1ccc(c(c1)C2=NC(C(O2)C)C(CC(=O)O)O)O

Canonical_SMILES OC(=O)C[C@H]([C@@H]1N=C(O[C@H]1C)c1ccccc1O)O

InChI 1/C13H15NO5/c1-7-12(10(16)6-11(17)18)14-13(19-7)8-4-2-3-5-9(8)15/h2-5,7,10,12,15-16H,6H2,1H3,(H,17,18)/f/h17H

InChI_3D 1S/C13H15NO5/c1-7-12(10(16)6-11(17)18)14-13(19-7)8-4-2-3-5-9(8)15/h2-5,7,10,12,15-16H,6H2,1H3,(H,17,18)/t7-,10+,12+/m0/s1

AuxInfo 1/1/N:11,1,2,3,4,12,10,5,6,13,8,9,7,14,17,19,15,18,16/E:(17,18)/F:11,1,2,3,4,12,10,5,6,13,8,9,7,14,17,19,18,15,16/rA:34cCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;s9;s10;s8;s9s12;d7s9;d8;s7s10;s6;s8;s13;s1;s2;s3;s4;s9;s10;s11;s11;s11;s12;s12;s13;s17;s18;s19;/rC:3.4234,2.551,0;4.1696,1.8853,0;2.472,2.2432,0;3.9622,.9017,0;2.2646,1.2597,0;3.0087,.5839,0;1.3131,.9519,0;.3109,-2.9838,0;;-.3065,.9519,0;-.8077,1.8172,0;.2073,-1.9892,0;.1036,-.9946,0;1.0014,0,0;1.2241,-3.3914,0;.5007,1.5426,0;2.8023,-.3946,0;-.4986,-3.5709,0;-.891,-1.0983,0;3.5266,3.0403,0;4.6447,2.0412,0;2.1003,2.5777,0;4.3353,.5688,0;-.4893,-.1031,0;-.7634,.7488,0;-1.2404,1.5666,0;-.375,2.0678,0;-1.0583,2.2499,0;.7046,-1.9374,0;-.29,-2.0411,0;.601,-.9428,0;3.1744,-.7286,0;-.4468,-4.0682,0;-1.0947,-1.5549,0;

Duplicates DB15553

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15553.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15553.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15553.sdf

Formula	C₁₃H₁₅NO₅
MW	265.27
InChIKey	HYNVCGWXNJDHLB-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0
logP	0.1973
PSA	99.35
MR	71.1886
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-179.16453
PM7_Total_Energy_ev	-3461.84903
PM7_Electronic_Energy_ev	-22630.1448
PM7_Dipole_Debye	1.8685
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.275
PM7_LUMO_Energy_ev	-0.455
PM7_COSMO_Area_square_ang	277.75
PM7_COSMO_Volue_cubic_ang	306.54
PM7_Electron_Affinity_ev	0.455
PM7_Ionization_Energy_ev	9.275
PM7_Energy_Gap_ev	8.82
PM7_Global_Hardness_ev	4.41
PM7_Global_Softness_ev	0.22675736961451248
PM7_Chemical_Potential_ev	-4.865
PM7_Electronigativity_ev	4.865
PM7_Back_Donation_Energy_ev	-1.1025
PM7_Electrophilicity_ev	2.683472222222222
OPENEYE_Name	(3~{R})-3-hydroxy-3-[(4~{S},5~{S})-2-(2-hydroxyphenyl)-5-methyl-4,5-dihydrooxazol-4-yl]propanoic acid
SMILES	c1ccc(c(c1)C2=NC(C(O2)C)C(CC(=O)O)O)O
Canonical_SMILES	OC(=O)C[C@H]([C@@H]1N=C(O[C@H]1C)c1ccccc1O)O
InChI	1/C13H15NO5/c1-7-12(10(16)6-11(17)18)14-13(19-7)8-4-2-3-5-9(8)15/h2-5,7,10,12,15-16H,6H2,1H3,(H,17,18)/f/h17H
InChI_3D	1S/C13H15NO5/c1-7-12(10(16)6-11(17)18)14-13(19-7)8-4-2-3-5-9(8)15/h2-5,7,10,12,15-16H,6H2,1H3,(H,17,18)/t7-,10+,12+/m0/s1
AuxInfo	1/1/N:11,1,2,3,4,12,10,5,6,13,8,9,7,14,17,19,15,18,16/E:(17,18)/F:11,1,2,3,4,12,10,5,6,13,8,9,7,14,17,19,18,15,16/rA:34cCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;s9;s10;s8;s9s12;d7s9;d8;s7s10;s6;s8;s13;s1;s2;s3;s4;s9;s10;s11;s11;s11;s12;s12;s13;s17;s18;s19;/rC:3.4234,2.551,0;4.1696,1.8853,0;2.472,2.2432,0;3.9622,.9017,0;2.2646,1.2597,0;3.0087,.5839,0;1.3131,.9519,0;.3109,-2.9838,0;;-.3065,.9519,0;-.8077,1.8172,0;.2073,-1.9892,0;.1036,-.9946,0;1.0014,0,0;1.2241,-3.3914,0;.5007,1.5426,0;2.8023,-.3946,0;-.4986,-3.5709,0;-.891,-1.0983,0;3.5266,3.0403,0;4.6447,2.0412,0;2.1003,2.5777,0;4.3353,.5688,0;-.4893,-.1031,0;-.7634,.7488,0;-1.2404,1.5666,0;-.375,2.0678,0;-1.0583,2.2499,0;.7046,-1.9374,0;-.29,-2.0411,0;.601,-.9428,0;3.1744,-.7286,0;-.4468,-4.0682,0;-1.0947,-1.5549,0;
Duplicates	DB15553
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15553.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15553.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15553.sdf