CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191636 (105414)

Formula C₁₄H₁₇NO₅

MW 279.29

InChIKey OBJREHLZEIEGDU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.36

logP -0.04102

PSA 102.94

MR 68.9474

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.84945

PM7_Total_Energy_ev -3611.09381

PM7_Electronic_Energy_ev -24451.11814

PM7_Dipole_Debye 1.32035

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.599

PM7_LUMO_Energy_ev -0.349

PM7_COSMO_Area_square_ang 299.47

PM7_COSMO_Volue_cubic_ang 330.66

PM7_Electron_Affinity_ev 0.349

PM7_Ionization_Energy_ev 9.599

PM7_Energy_Gap_ev 9.25

PM7_Global_Hardness_ev 4.625

PM7_Global_Softness_ev 0.21621621621621623

PM7_Chemical_Potential_ev -4.974

PM7_Electronigativity_ev 4.974

PM7_Back_Donation_Energy_ev -1.15625

PM7_Electrophilicity_ev 2.6746676756756758

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

SMILES C(#N)Cc1ccc(cc1)OC2C(C(C(C(O2)C)O)O)O

Canonical_SMILES N#CCc1ccc(cc1)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O

InChI 1/C14H17NO5/c1-8-11(16)12(17)13(18)14(19-8)20-10-4-2-9(3-5-10)6-7-15/h2-5,8,11-14,16-18H,6H2,1H3

InChI_3D 1S/C14H17NO5/c1-8-11(16)12(17)13(18)14(19-8)20-10-4-2-9(3-5-10)6-7-15/h2-5,8,11-14,16-18H,6H2,1H3/t8-,11-,12+,13+,14-/m0/s1

AuxInfo 1/0/N:13,2,3,4,5,14,1,11,6,7,9,8,10,12,15,18,17,19,16,20/E:(2,3)(4,5)/rA:37cCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHH/rB:;;d2;s3;s2d3;s4d5;;s8;s8;s9;s10;s11;s1s6;t1;s11s12;s8;s9;s10;s7s12;s2;s3;s4;s5;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s17;s18;s19;/rC:6.1509,3.2917,0;3.8369,2.0128,0;3.5424,3.7226,0;2.8463,1.8421,0;2.5517,3.5519,0;4.1799,2.9521,0;2.1987,2.6108,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;5.1654,3.1219,0;7.1364,3.4614,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;1.2132,2.441,0;4.1574,1.6289,0;3.7159,4.1915,0;2.6748,1.3724,0;2.233,3.9371,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;5.2503,2.6292,0;5.0805,3.6146,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;

Duplicates ChEBI191636

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191636.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191636.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191636.sdf

Formula	C₁₄H₁₇NO₅
MW	279.29
InChIKey	OBJREHLZEIEGDU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.36
logP	-0.04102
PSA	102.94
MR	68.9474
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.84945
PM7_Total_Energy_ev	-3611.09381
PM7_Electronic_Energy_ev	-24451.11814
PM7_Dipole_Debye	1.32035
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.599
PM7_LUMO_Energy_ev	-0.349
PM7_COSMO_Area_square_ang	299.47
PM7_COSMO_Volue_cubic_ang	330.66
PM7_Electron_Affinity_ev	0.349
PM7_Ionization_Energy_ev	9.599
PM7_Energy_Gap_ev	9.25
PM7_Global_Hardness_ev	4.625
PM7_Global_Softness_ev	0.21621621621621623
PM7_Chemical_Potential_ev	-4.974
PM7_Electronigativity_ev	4.974
PM7_Back_Donation_Energy_ev	-1.15625
PM7_Electrophilicity_ev	2.6746676756756758
OPENEYE_Name	2-[4-[(2~{S},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxyphenyl]acetonitrile
SMILES	C(#N)Cc1ccc(cc1)OC2C(C(C(C(O2)C)O)O)O
Canonical_SMILES	N#CCc1ccc(cc1)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
InChI	1/C14H17NO5/c1-8-11(16)12(17)13(18)14(19-8)20-10-4-2-9(3-5-10)6-7-15/h2-5,8,11-14,16-18H,6H2,1H3
InChI_3D	1S/C14H17NO5/c1-8-11(16)12(17)13(18)14(19-8)20-10-4-2-9(3-5-10)6-7-15/h2-5,8,11-14,16-18H,6H2,1H3/t8-,11-,12+,13+,14-/m0/s1
AuxInfo	1/0/N:13,2,3,4,5,14,1,11,6,7,9,8,10,12,15,18,17,19,16,20/E:(2,3)(4,5)/rA:37cCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHH/rB:;;d2;s3;s2d3;s4d5;;s8;s8;s9;s10;s11;s1s6;t1;s11s12;s8;s9;s10;s7s12;s2;s3;s4;s5;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s17;s18;s19;/rC:6.1509,3.2917,0;3.8369,2.0128,0;3.5424,3.7226,0;2.8463,1.8421,0;2.5517,3.5519,0;4.1799,2.9521,0;2.1987,2.6108,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;5.1654,3.1219,0;7.1364,3.4614,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;1.2132,2.441,0;4.1574,1.6289,0;3.7159,4.1915,0;2.6748,1.3724,0;2.233,3.9371,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;5.2503,2.6292,0;5.0805,3.6146,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;
Duplicates	ChEBI191636
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191636.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191636.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191636.sdf