CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180609 (96408)

Formula C₁₁H₁₇NO₉

MW 307.26

InChIKey FDONZIZJWIPGCO-FDAGJLGCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 38

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 10

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -4.61

logP -3.7033

PSA 176.78

MR 64.0705

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -365.50887

PM7_Total_Energy_ev -4424.23731

PM7_Electronic_Energy_ev -30058.31659

PM7_Dipole_Debye 2.98739

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.957

PM7_LUMO_Energy_ev -0.749

PM7_COSMO_Area_square_ang 298.69

PM7_COSMO_Volue_cubic_ang 328.15

PM7_Electron_Affinity_ev 0.749

PM7_Ionization_Energy_ev 9.957

PM7_Energy_Gap_ev 9.208

PM7_Global_Hardness_ev 4.604

PM7_Global_Softness_ev 0.21720243266724587

PM7_Chemical_Potential_ev -5.353

PM7_Electronigativity_ev 5.353

PM7_Back_Donation_Energy_ev -1.151

PM7_Electrophilicity_ev 3.111925390964379

OPENEYE_Name (2~{R},3~{R},4~{S})-4-hydroxy-3-[(2-hydroxyacetyl)amino]-2-[(1~{R},2~{R})-1,2,3-trihydroxypropyl]-3,4-dihydro-2~{H}-pyran-6-carboxylic acid

SMILES C1=C(OC(C(C1O)NC(=O)CO)C(C(CO)O)O)C(=O)O

Canonical_SMILES OCC(=O)N[C@@H]1[C@@H](O)C=C(O[C@H]1[C@@H]([C@@H](CO)O)O)C(=O)O

InChI 1/C11H17NO9/c13-2-5(16)9(18)10-8(12-7(17)3-14)4(15)1-6(21-10)11(19)20/h1,4-5,8-10,13-16,18H,2-3H2,(H,12,17)(H,19,20)/f/h12,19H

InChI_3D 1S/C11H17NO9/c13-2-5(16)9(18)10-8(12-7(17)3-14)4(15)1-6(21-10)11(19)20/h1,4-5,8-10,13-16,18H,2-3H2,(H,12,17)(H,19,20)/t4-,5+,8+,9+,10+/m0/s1

AuxInfo 1/1/N:1,9,8,5,11,2,4,6,10,7,3,12,19,18,17,21,14,20,13,16,15/E:(19,20)/F:1,9,8,5,11,2,4,6,10,7,3,12,19,18,17,21,14,20,16,13,15/rA:38cCCCCCCCCCCCNOOOOOOOOOHHHHHHHHHHHHHHHHH/rB:d1;s2;;s1;s5;s6;s4;;s7;s9s10;s4s6;d3;d4;s2s7;s3;s5;s8;s9;s10;s11;s1;s5;s6;s7;s8;s8;s9;s9;s10;s11;s12;s16;s17;s18;s19;s20;s21;/rC:-.8675,.4975,0;-.8675,1.5027,0;-1.735,2.0001,0;3.2333,.0331,0;;.8675,.4975,0;.8675,1.5027,0;4.2182,.2057,0;2.1639,5.0215,0;1.4725,3.1448,0;1.8182,4.0831,0;2.5912,.7997,0;-1.7379,3.0001,0;2.8903,-.9063,0;0,2.0104,0;-2.5995,1.4976,0;1.1236,-1.3417,0;5.2032,.3784,0;2.5096,5.9598,0;2.4108,2.7991,0;.8799,4.4288,0;-1.3001,.2469,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;4.3046,-.2867,0;4.1319,.6982,0;2.6331,4.8486,0;1.6948,5.1943,0;1.0033,3.3177,0;2.2874,3.9103,0;2.7627,1.2694,0;-3.0333,1.7463,0;.9521,-1.8113,0;5.5242,-.0049,0;3.0024,6.0447,0;2.7951,3.119,0;.795,4.9216,0;

Duplicates ChEBI180609

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180609.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180609.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180609.sdf

Formula	C₁₁H₁₇NO₉
MW	307.26
InChIKey	FDONZIZJWIPGCO-FDAGJLGCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	38
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	10
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-4.61
logP	-3.7033
PSA	176.78
MR	64.0705
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-365.50887
PM7_Total_Energy_ev	-4424.23731
PM7_Electronic_Energy_ev	-30058.31659
PM7_Dipole_Debye	2.98739
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.957
PM7_LUMO_Energy_ev	-0.749
PM7_COSMO_Area_square_ang	298.69
PM7_COSMO_Volue_cubic_ang	328.15
PM7_Electron_Affinity_ev	0.749
PM7_Ionization_Energy_ev	9.957
PM7_Energy_Gap_ev	9.208
PM7_Global_Hardness_ev	4.604
PM7_Global_Softness_ev	0.21720243266724587
PM7_Chemical_Potential_ev	-5.353
PM7_Electronigativity_ev	5.353
PM7_Back_Donation_Energy_ev	-1.151
PM7_Electrophilicity_ev	3.111925390964379
OPENEYE_Name	(2~{R},3~{R},4~{S})-4-hydroxy-3-[(2-hydroxyacetyl)amino]-2-[(1~{R},2~{R})-1,2,3-trihydroxypropyl]-3,4-dihydro-2~{H}-pyran-6-carboxylic acid
SMILES	C1=C(OC(C(C1O)NC(=O)CO)C(C(CO)O)O)C(=O)O
Canonical_SMILES	OCC(=O)N[C@@H]1[C@@H](O)C=C(O[C@H]1[C@@H]([C@@H](CO)O)O)C(=O)O
InChI	1/C11H17NO9/c13-2-5(16)9(18)10-8(12-7(17)3-14)4(15)1-6(21-10)11(19)20/h1,4-5,8-10,13-16,18H,2-3H2,(H,12,17)(H,19,20)/f/h12,19H
InChI_3D	1S/C11H17NO9/c13-2-5(16)9(18)10-8(12-7(17)3-14)4(15)1-6(21-10)11(19)20/h1,4-5,8-10,13-16,18H,2-3H2,(H,12,17)(H,19,20)/t4-,5+,8+,9+,10+/m0/s1
AuxInfo	1/1/N:1,9,8,5,11,2,4,6,10,7,3,12,19,18,17,21,14,20,13,16,15/E:(19,20)/F:1,9,8,5,11,2,4,6,10,7,3,12,19,18,17,21,14,20,16,13,15/rA:38cCCCCCCCCCCCNOOOOOOOOOHHHHHHHHHHHHHHHHH/rB:d1;s2;;s1;s5;s6;s4;;s7;s9s10;s4s6;d3;d4;s2s7;s3;s5;s8;s9;s10;s11;s1;s5;s6;s7;s8;s8;s9;s9;s10;s11;s12;s16;s17;s18;s19;s20;s21;/rC:-.8675,.4975,0;-.8675,1.5027,0;-1.735,2.0001,0;3.2333,.0331,0;;.8675,.4975,0;.8675,1.5027,0;4.2182,.2057,0;2.1639,5.0215,0;1.4725,3.1448,0;1.8182,4.0831,0;2.5912,.7997,0;-1.7379,3.0001,0;2.8903,-.9063,0;0,2.0104,0;-2.5995,1.4976,0;1.1236,-1.3417,0;5.2032,.3784,0;2.5096,5.9598,0;2.4108,2.7991,0;.8799,4.4288,0;-1.3001,.2469,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;4.3046,-.2867,0;4.1319,.6982,0;2.6331,4.8486,0;1.6948,5.1943,0;1.0033,3.3177,0;2.2874,3.9103,0;2.7627,1.2694,0;-3.0333,1.7463,0;.9521,-1.8113,0;5.5242,-.0049,0;3.0024,6.0447,0;2.7951,3.119,0;.795,4.9216,0;
Duplicates	ChEBI180609
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180609.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180609.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180609.sdf