CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32636 (10363)

Formula C₁₄H₁₇NO₈

MW 327.29

InChIKey IPROLSVTVHAQLE-SFACTUDRNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.79

logP -1.011

PSA 145.55

MR 75.5099

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -306.62645

PM7_Total_Energy_ev -4497.63684

PM7_Electronic_Energy_ev -30821.67285

PM7_Dipole_Debye 3.65426

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.697

PM7_LUMO_Energy_ev -0.24

PM7_COSMO_Area_square_ang 326.12

PM7_COSMO_Volue_cubic_ang 358.93

PM7_Electron_Affinity_ev 0.24

PM7_Ionization_Energy_ev 8.697

PM7_Energy_Gap_ev 8.457

PM7_Global_Hardness_ev 4.2285

PM7_Global_Softness_ev 0.23649048125812935

PM7_Chemical_Potential_ev -4.4685

PM7_Electronigativity_ev 4.4685

PM7_Back_Donation_Energy_ev -1.057125

PM7_Electrophilicity_ev 2.361060925860234

OPENEYE_Name (2~{S},3~{S},4~{S},5~{R},6~{S})-6-(4-acetamidophenoxy)-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

SMILES c1cc(ccc1NC(=O)C)OC2C(C(C(C(O2)C(=O)O)O)O)O

Canonical_SMILES CC(=O)Nc1ccc(cc1)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O

InChI 1/C14H17NO8/c1-6(16)15-7-2-4-8(5-3-7)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h2-5,9-12,14,17-19H,1H3,(H,15,16)(H,20,21)/f/h15,20H

InChI_3D 1S/C14H17NO8/c1-6(16)15-7-2-4-8(5-3-7)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h2-5,9-12,14,17-19H,1H3,(H,15,16)(H,20,21)/t9-,10-,11+,12-,14+/m0/s1

AuxInfo 1/1/N:14,1,2,3,4,8,5,6,11,10,12,9,7,13,15,17,21,20,22,16,19,23,18/E:(2,3)(4,5)(20,21)/F:14,1,2,3,4,8,5,6,11,10,12,9,7,13,15,17,21,20,22,19,16,23,18/E:(2,3)(4,5)/rA:40cCCCCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;s9;s10;s11;s12;s8;s5s8;d7;d8;s9s13;s7;s10;s11;s12;s6s13;s1;s2;s3;s4;s9;s10;s11;s12;s13;s14;s14;s14;s15;s19;s20;s21;s22;/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;-1.2132,2.441,0;6.2502,4.1876,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;5.6105,4.9561,0;5.9045,3.2492,0;-.5734,3.2096,0;7.2357,4.3573,0;0,2.0104,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;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;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;5.9947,5.276,0;5.2262,4.6362,0;5.2906,5.3404,0;6.2244,2.8649,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;

Duplicates ChEBI32636

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32636.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32636.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32636.sdf

Formula	C₁₄H₁₇NO₈
MW	327.29
InChIKey	IPROLSVTVHAQLE-SFACTUDRNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.79
logP	-1.011
PSA	145.55
MR	75.5099
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-306.62645
PM7_Total_Energy_ev	-4497.63684
PM7_Electronic_Energy_ev	-30821.67285
PM7_Dipole_Debye	3.65426
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.697
PM7_LUMO_Energy_ev	-0.24
PM7_COSMO_Area_square_ang	326.12
PM7_COSMO_Volue_cubic_ang	358.93
PM7_Electron_Affinity_ev	0.24
PM7_Ionization_Energy_ev	8.697
PM7_Energy_Gap_ev	8.457
PM7_Global_Hardness_ev	4.2285
PM7_Global_Softness_ev	0.23649048125812935
PM7_Chemical_Potential_ev	-4.4685
PM7_Electronigativity_ev	4.4685
PM7_Back_Donation_Energy_ev	-1.057125
PM7_Electrophilicity_ev	2.361060925860234
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{R},6~{S})-6-(4-acetamidophenoxy)-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1cc(ccc1NC(=O)C)OC2C(C(C(C(O2)C(=O)O)O)O)O
Canonical_SMILES	CC(=O)Nc1ccc(cc1)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C14H17NO8/c1-6(16)15-7-2-4-8(5-3-7)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h2-5,9-12,14,17-19H,1H3,(H,15,16)(H,20,21)/f/h15,20H
InChI_3D	1S/C14H17NO8/c1-6(16)15-7-2-4-8(5-3-7)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h2-5,9-12,14,17-19H,1H3,(H,15,16)(H,20,21)/t9-,10-,11+,12-,14+/m0/s1
AuxInfo	1/1/N:14,1,2,3,4,8,5,6,11,10,12,9,7,13,15,17,21,20,22,16,19,23,18/E:(2,3)(4,5)(20,21)/F:14,1,2,3,4,8,5,6,11,10,12,9,7,13,15,17,21,20,22,19,16,23,18/E:(2,3)(4,5)/rA:40cCCCCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;s9;s10;s11;s12;s8;s5s8;d7;d8;s9s13;s7;s10;s11;s12;s6s13;s1;s2;s3;s4;s9;s10;s11;s12;s13;s14;s14;s14;s15;s19;s20;s21;s22;/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;-1.2132,2.441,0;6.2502,4.1876,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;5.6105,4.9561,0;5.9045,3.2492,0;-.5734,3.2096,0;7.2357,4.3573,0;0,2.0104,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;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;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;5.9947,5.276,0;5.2262,4.6362,0;5.2906,5.3404,0;6.2244,2.8649,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;
Duplicates	ChEBI32636
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32636.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32636.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32636.sdf