CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38345 (12303)

Formula C₁₂H₁₇NO₅

MW 255.27

InChIKey CITVZWPAGDTXQI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 6

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.26

logP 0.0563

PSA 105.17

MR 63.8298

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -190.15454

PM7_Total_Energy_ev -3365.88657

PM7_Electronic_Energy_ev -22357.22474

PM7_Dipole_Debye 5.79804

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.184

PM7_LUMO_Energy_ev 0.029

PM7_COSMO_Area_square_ang 267.41

PM7_COSMO_Volue_cubic_ang 296.37

PM7_Electron_Affinity_ev -0.029

PM7_Ionization_Energy_ev 8.184

PM7_Energy_Gap_ev 8.213

PM7_Global_Hardness_ev 4.1065

PM7_Global_Softness_ev 0.24351637647631802

PM7_Chemical_Potential_ev -4.0775

PM7_Electronigativity_ev 4.0775

PM7_Back_Donation_Energy_ev -1.026625

PM7_Electrophilicity_ev 2.0243523986363083

OPENEYE_Name (2~{S},3~{S},4~{R},5~{S},6~{S})-2-(4-aminophenoxy)-6-methyl-tetrahydropyran-3,4,5-triol

SMILES c1cc(ccc1N)OC2C(C(C(C(O2)C)O)O)O

Canonical_SMILES O[C@@H]1[C@@H](O[C@H]([C@H]([C@H]1O)O)C)Oc1ccc(cc1)N

InChI 1/C12H17NO5/c1-6-9(14)10(15)11(16)12(17-6)18-8-4-2-7(13)3-5-8/h2-6,9-12,14-16H,13H2,1H3

InChI_3D 1S/C12H17NO5/c1-6-9(14)10(15)11(16)12(17-6)18-8-4-2-7(13)3-5-8/h2-6,9-12,14-16H,13H2,1H3/t6-,9+,10+,11-,12-/m0/s1

AuxInfo 1/0/N:12,1,2,3,4,10,5,6,8,7,9,11,13,16,15,17,14,18/E:(2,3)(4,5)/rA:35cCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;s8;s9;s10;s5;s10s11;s7;s8;s9;s6s11;s1;s2;s3;s4;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s15;s16;s17;/rC: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;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;5.4853,2.7376,0;5.3383,3.5911,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;

Duplicates ChEBI38345

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38345.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38345.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38345.sdf

Formula	C₁₂H₁₇NO₅
MW	255.27
InChIKey	CITVZWPAGDTXQI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	6
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.26
logP	0.0563
PSA	105.17
MR	63.8298
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-190.15454
PM7_Total_Energy_ev	-3365.88657
PM7_Electronic_Energy_ev	-22357.22474
PM7_Dipole_Debye	5.79804
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.184
PM7_LUMO_Energy_ev	0.029
PM7_COSMO_Area_square_ang	267.41
PM7_COSMO_Volue_cubic_ang	296.37
PM7_Electron_Affinity_ev	-0.029
PM7_Ionization_Energy_ev	8.184
PM7_Energy_Gap_ev	8.213
PM7_Global_Hardness_ev	4.1065
PM7_Global_Softness_ev	0.24351637647631802
PM7_Chemical_Potential_ev	-4.0775
PM7_Electronigativity_ev	4.0775
PM7_Back_Donation_Energy_ev	-1.026625
PM7_Electrophilicity_ev	2.0243523986363083
OPENEYE_Name	(2~{S},3~{S},4~{R},5~{S},6~{S})-2-(4-aminophenoxy)-6-methyl-tetrahydropyran-3,4,5-triol
SMILES	c1cc(ccc1N)OC2C(C(C(C(O2)C)O)O)O
Canonical_SMILES	O[C@@H]1[C@@H](O[C@H]([C@H]([C@H]1O)O)C)Oc1ccc(cc1)N
InChI	1/C12H17NO5/c1-6-9(14)10(15)11(16)12(17-6)18-8-4-2-7(13)3-5-8/h2-6,9-12,14-16H,13H2,1H3
InChI_3D	1S/C12H17NO5/c1-6-9(14)10(15)11(16)12(17-6)18-8-4-2-7(13)3-5-8/h2-6,9-12,14-16H,13H2,1H3/t6-,9+,10+,11-,12-/m0/s1
AuxInfo	1/0/N:12,1,2,3,4,10,5,6,8,7,9,11,13,16,15,17,14,18/E:(2,3)(4,5)/rA:35cCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;s8;s9;s10;s5;s10s11;s7;s8;s9;s6s11;s1;s2;s3;s4;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s15;s16;s17;/rC: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;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;5.4853,2.7376,0;5.3383,3.5911,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;
Duplicates	ChEBI38345
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38345.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38345.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38345.sdf