CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9033 (4060)

Formula C₁₁H₁₇NO₇

MW 275.26

InChIKey FWAYDNJCBHNWQD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 8

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.69

logP -2.75482

PSA 143.4

MR 60.131

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -248.1598

PM7_Total_Energy_ev -3832.34462

PM7_Electronic_Energy_ev -24336.17816

PM7_Dipole_Debye 5.22526

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.573

PM7_LUMO_Energy_ev -0.81

PM7_COSMO_Area_square_ang 295.71

PM7_COSMO_Volue_cubic_ang 314.49

PM7_Electron_Affinity_ev 0.81

PM7_Ionization_Energy_ev 10.573

PM7_Energy_Gap_ev 9.763

PM7_Global_Hardness_ev 4.8815

PM7_Global_Softness_ev 0.20485506504148315

PM7_Chemical_Potential_ev -5.6915

PM7_Electronigativity_ev 5.6915

PM7_Back_Donation_Energy_ev -1.220375

PM7_Electrophilicity_ev 3.3179527040868586

OPENEYE_Name (~{E})-2-(hydroxymethyl)-4-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-but-2-enenitrile

SMILES C(#N)C(=CCOC1C(C(C(C(O1)CO)O)O)O)CO

Canonical_SMILES OC[C@H]1O[C@@H](OC/C=C(C#N)/CO)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C11H17NO7/c12-3-6(4-13)1-2-18-11-10(17)9(16)8(15)7(5-14)19-11/h1,7-11,13-17H,2,4-5H2

InChI_3D 1S/C11H17NO7/c12-3-6(4-13)1-2-18-11-10(17)9(16)8(15)7(5-14)19-11/h1,7-11,13-17H,2,4-5H2/b6-1+/t7-,8-,9+,10-,11-/m1/s1

AuxInfo 1/0/N:2,9,1,10,11,3,7,5,4,6,8,12,17,18,15,14,16,19,13/rA:36cCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHH/rB:;s1w2;;s4;s4;s5;s6;s2;s3;s7;t1;s7s8;s4;s5;s6;s10;s11;s8s9;s2;s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;s18;/rC:3.2358,5.4258,0;1.9046,4.3177,0;2.8901,4.4875,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.5589,3.3794,0;3.5299,3.7189,0;-1.4725,3.1448,0;3.5816,6.3642,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;4.1697,2.9504,0;-1.8182,4.0831,0;1.2132,2.441,0;1.5848,4.702,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;2.0281,3.2065,0;1.0898,3.5522,0;3.9142,4.0388,0;3.1456,3.399,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;4.6624,3.0352,0;-2.311,4.168,0;

Duplicates ChEBI9033

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9033.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9033.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9033.sdf

Formula	C₁₁H₁₇NO₇
MW	275.26
InChIKey	FWAYDNJCBHNWQD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	8
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.69
logP	-2.75482
PSA	143.4
MR	60.131
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-248.1598
PM7_Total_Energy_ev	-3832.34462
PM7_Electronic_Energy_ev	-24336.17816
PM7_Dipole_Debye	5.22526
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.573
PM7_LUMO_Energy_ev	-0.81
PM7_COSMO_Area_square_ang	295.71
PM7_COSMO_Volue_cubic_ang	314.49
PM7_Electron_Affinity_ev	0.81
PM7_Ionization_Energy_ev	10.573
PM7_Energy_Gap_ev	9.763
PM7_Global_Hardness_ev	4.8815
PM7_Global_Softness_ev	0.20485506504148315
PM7_Chemical_Potential_ev	-5.6915
PM7_Electronigativity_ev	5.6915
PM7_Back_Donation_Energy_ev	-1.220375
PM7_Electrophilicity_ev	3.3179527040868586
OPENEYE_Name	(~{E})-2-(hydroxymethyl)-4-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-but-2-enenitrile
SMILES	C(#N)C(=CCOC1C(C(C(C(O1)CO)O)O)O)CO
Canonical_SMILES	OC[C@H]1O[C@@H](OC/C=C(C#N)/CO)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C11H17NO7/c12-3-6(4-13)1-2-18-11-10(17)9(16)8(15)7(5-14)19-11/h1,7-11,13-17H,2,4-5H2
InChI_3D	1S/C11H17NO7/c12-3-6(4-13)1-2-18-11-10(17)9(16)8(15)7(5-14)19-11/h1,7-11,13-17H,2,4-5H2/b6-1+/t7-,8-,9+,10-,11-/m1/s1
AuxInfo	1/0/N:2,9,1,10,11,3,7,5,4,6,8,12,17,18,15,14,16,19,13/rA:36cCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHH/rB:;s1w2;;s4;s4;s5;s6;s2;s3;s7;t1;s7s8;s4;s5;s6;s10;s11;s8s9;s2;s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;s18;/rC:3.2358,5.4258,0;1.9046,4.3177,0;2.8901,4.4875,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.5589,3.3794,0;3.5299,3.7189,0;-1.4725,3.1448,0;3.5816,6.3642,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;4.1697,2.9504,0;-1.8182,4.0831,0;1.2132,2.441,0;1.5848,4.702,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;2.0281,3.2065,0;1.0898,3.5522,0;3.9142,4.0388,0;3.1456,3.399,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;4.6624,3.0352,0;-2.311,4.168,0;
Duplicates	ChEBI9033
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9033.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9033.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9033.sdf