CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9283_p7 (4210)

Formula C₁₃H₂₄NO₉

MW 338.33

InChIKey UNTJYOFZBHSHIU-ZEGTWJOANA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 47

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 10

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -3.1

logP -5.1179

PSA 170.36

MR 74.9674

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -223.62442

PM7_Total_Energy_ev -4757.48235

PM7_Electronic_Energy_ev -37300.84975

PM7_Dipole_Debye 5.38248

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.793

PM7_LUMO_Energy_ev -3.46

PM7_COSMO_Area_square_ang 313.37

PM7_COSMO_Volue_cubic_ang 389.79

PM7_Electron_Affinity_ev 3.46

PM7_Ionization_Energy_ev 12.793

PM7_Energy_Gap_ev 9.333

PM7_Global_Hardness_ev 4.6665

PM7_Global_Softness_ev 0.21429336762027215

PM7_Chemical_Potential_ev -8.1265

PM7_Electronigativity_ev 8.1265

PM7_Back_Donation_Energy_ev -1.166625

PM7_Electrophilicity_ev 7.075967239901425

OPENEYE_Name [(2~{S},3~{S},4~{S},5~{R},6~{S})-2-[(1~{R},2~{R},3~{S})-1,2-diformyl-2,3-dihydroxy-butoxy]-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]-methyl-ammonium

SMILES C(=O)C(C(C=O)(C(C)O)O)OC1C(C(C(C(O1)CO)O)O)[NH2+]C

Canonical_SMILES O=C[C@@H]([C@]([C@@H](O)C)(C=O)O)O[C@@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1[NH2+]C)O)O

InChI 1/C13H23NO9/c1-6(18)13(21,5-17)8(4-16)23-12-9(14-2)11(20)10(19)7(3-15)22-12/h4-12,14-15,18-21H,3H2,1-2H3/p+1/fC13H24NO9/h14H/q+1

InChI_3D 1S/C13H23NO9/c1-6(18)13(21,5-17)8(4-16)23-12-9(14-2)11(20)10(19)7(3-15)22-12/h4-12,14-15,18-21H,3H2,1-2H3/p+1/t6-,7-,8-,9-,10-,11-,12-,13+/m0/s1

AuxInfo 1/1/N:8,9,10,1,2,12,6,11,3,5,4,7,13,14,20,15,16,21,19,18,22,17,23/F:m/rA:47cCCCCCCCCCCCCCN+OOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;;;s6;s1;s8;s2s11s12;s3s9;d1;d2;s6s7;s4;s5;s10;s12;s13;s7s11;s1;s2;s3;s4;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s14;s18;s19;s20;s21;s22;s14;/rC:-3.3992,.0354,0;-4.7348,1.8287,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-4.1015,3.9732,0;-1.5479,-1.3832,0;1.4725,3.1448,0;-3.5748,1.0198,0;-3.9259,2.9888,0;-3.7504,2.0043,0;-1.2077,-.4429,0;-4.164,-.6089,0;-5.075,.8884,0;0,2.0104,0;1.1236,-1.3417,0;2.5912,.7997,0;1.8182,4.0831,0;-4.9104,2.8132,0;-2.7659,2.1799,0;-2.5903,1.1954,0;-2.929,-.1347,0;-5.057,2.2111,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;-4.5938,3.8854,0;-3.6093,4.061,0;-4.1893,4.4655,0;-1.0777,-1.5533,0;-2.0181,-1.2131,0;-1.718,-1.8534,0;1.0033,3.3177,0;1.9417,2.9719,0;-4.067,.932,0;-3.4337,3.0766,0;-.7375,-.613,0;.9521,-1.8113,0;2.9122,.4164,0;1.4983,4.4674,0;-5.2326,3.1956,0;-2.5958,2.6501,0;-1.6779,-.2728,0;

Duplicates ChEBI9283_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9283_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9283_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9283_p7.sdf

Formula	C₁₃H₂₄NO₉
MW	338.33
InChIKey	UNTJYOFZBHSHIU-ZEGTWJOANA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	47
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	10
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-3.1
logP	-5.1179
PSA	170.36
MR	74.9674
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-223.62442
PM7_Total_Energy_ev	-4757.48235
PM7_Electronic_Energy_ev	-37300.84975
PM7_Dipole_Debye	5.38248
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.793
PM7_LUMO_Energy_ev	-3.46
PM7_COSMO_Area_square_ang	313.37
PM7_COSMO_Volue_cubic_ang	389.79
PM7_Electron_Affinity_ev	3.46
PM7_Ionization_Energy_ev	12.793
PM7_Energy_Gap_ev	9.333
PM7_Global_Hardness_ev	4.6665
PM7_Global_Softness_ev	0.21429336762027215
PM7_Chemical_Potential_ev	-8.1265
PM7_Electronigativity_ev	8.1265
PM7_Back_Donation_Energy_ev	-1.166625
PM7_Electrophilicity_ev	7.075967239901425
OPENEYE_Name	[(2~{S},3~{S},4~{S},5~{R},6~{S})-2-[(1~{R},2~{R},3~{S})-1,2-diformyl-2,3-dihydroxy-butoxy]-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]-methyl-ammonium
SMILES	C(=O)C(C(C=O)(C(C)O)O)OC1C(C(C(C(O1)CO)O)O)[NH2+]C
Canonical_SMILES	O=C[C@@H]([C@]([C@@H](O)C)(C=O)O)O[C@@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1[NH2+]C)O)O
InChI	1/C13H23NO9/c1-6(18)13(21,5-17)8(4-16)23-12-9(14-2)11(20)10(19)7(3-15)22-12/h4-12,14-15,18-21H,3H2,1-2H3/p+1/fC13H24NO9/h14H/q+1
InChI_3D	1S/C13H23NO9/c1-6(18)13(21,5-17)8(4-16)23-12-9(14-2)11(20)10(19)7(3-15)22-12/h4-12,14-15,18-21H,3H2,1-2H3/p+1/t6-,7-,8-,9-,10-,11-,12-,13+/m0/s1
AuxInfo	1/1/N:8,9,10,1,2,12,6,11,3,5,4,7,13,14,20,15,16,21,19,18,22,17,23/F:m/rA:47cCCCCCCCCCCCCCN+OOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;;;s6;s1;s8;s2s11s12;s3s9;d1;d2;s6s7;s4;s5;s10;s12;s13;s7s11;s1;s2;s3;s4;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s14;s18;s19;s20;s21;s22;s14;/rC:-3.3992,.0354,0;-4.7348,1.8287,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-4.1015,3.9732,0;-1.5479,-1.3832,0;1.4725,3.1448,0;-3.5748,1.0198,0;-3.9259,2.9888,0;-3.7504,2.0043,0;-1.2077,-.4429,0;-4.164,-.6089,0;-5.075,.8884,0;0,2.0104,0;1.1236,-1.3417,0;2.5912,.7997,0;1.8182,4.0831,0;-4.9104,2.8132,0;-2.7659,2.1799,0;-2.5903,1.1954,0;-2.929,-.1347,0;-5.057,2.2111,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;-4.5938,3.8854,0;-3.6093,4.061,0;-4.1893,4.4655,0;-1.0777,-1.5533,0;-2.0181,-1.2131,0;-1.718,-1.8534,0;1.0033,3.3177,0;1.9417,2.9719,0;-4.067,.932,0;-3.4337,3.0766,0;-.7375,-.613,0;.9521,-1.8113,0;2.9122,.4164,0;1.4983,4.4674,0;-5.2326,3.1956,0;-2.5958,2.6501,0;-1.6779,-.2728,0;
Duplicates	ChEBI9283_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9283_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9283_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9283_p7.sdf