CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3413 (1237)

Formula C₁₁H₁₇NO₇

MW 275.26

InChIKey MQTLCYHUTVTHFO-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 2

Chiral_Centers 6

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 -2.57

logP -2.75642

PSA 143.4

MR 60.131

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -241.64877

PM7_Total_Energy_ev -3832.04253

PM7_Electronic_Energy_ev -25238.41096

PM7_Dipole_Debye 4.4342

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.576

PM7_LUMO_Energy_ev 0.019

PM7_COSMO_Area_square_ang 289.35

PM7_COSMO_Volue_cubic_ang 322.97

PM7_Electron_Affinity_ev -0.019

PM7_Ionization_Energy_ev 10.576

PM7_Energy_Gap_ev 10.595

PM7_Global_Hardness_ev 5.2975

PM7_Global_Softness_ev 0.18876828692779613

PM7_Chemical_Potential_ev -5.2785

PM7_Electronigativity_ev 5.2785

PM7_Back_Donation_Energy_ev -1.324375

PM7_Electrophilicity_ev 2.6297840726757906

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

SMILES C(#N)C(C(=C)CO)OC1C(C(C(C(O1)CO)O)O)O

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

InChI 1/C11H17NO7/c1-5(3-13)6(2-12)18-11-10(17)9(16)8(15)7(4-14)19-11/h6-11,13-17H,1,3-4H2

InChI_3D 1S/C11H17NO7/c1-5(3-13)6(2-12)18-11-10(17)9(16)8(15)7(4-14)19-11/h6-11,13-17H,1,3-4H2/t6-,7-,8-,9+,10-,11-/m1/s1

AuxInfo 1/0/N:2,1,9,10,3,11,7,5,4,6,8,12,17,18,15,14,16,19,13/rA:36cCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHH/rB:;d2;;s4;s4;s5;s6;s3;s7;s1s3;t1;s7s8;s4;s5;s6;s9;s10;s8s11;s2;s2;s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s14;s15;s16;s17;s18;/rC:.6206,3.7251,0;2.8901,4.4875,0;1.9046,4.3177,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.2649,5.0863,0;-1.4725,3.1448,0;1.5589,3.3794,0;-.3178,4.0708,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;.6251,5.8549,0;-1.8182,4.0831,0;1.2132,2.441,0;3.063,4.9567,0;3.21,4.1032,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;1.6492,5.4062,0;.8806,4.7664,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.0281,3.2065,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;.798,6.324,0;-2.311,4.168,0;

Duplicates ChEBI3413

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3413.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3413.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3413.sdf

Formula	C₁₁H₁₇NO₇
MW	275.26
InChIKey	MQTLCYHUTVTHFO-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	2
Chiral_Centers	6
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	-2.57
logP	-2.75642
PSA	143.4
MR	60.131
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-241.64877
PM7_Total_Energy_ev	-3832.04253
PM7_Electronic_Energy_ev	-25238.41096
PM7_Dipole_Debye	4.4342
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.576
PM7_LUMO_Energy_ev	0.019
PM7_COSMO_Area_square_ang	289.35
PM7_COSMO_Volue_cubic_ang	322.97
PM7_Electron_Affinity_ev	-0.019
PM7_Ionization_Energy_ev	10.576
PM7_Energy_Gap_ev	10.595
PM7_Global_Hardness_ev	5.2975
PM7_Global_Softness_ev	0.18876828692779613
PM7_Chemical_Potential_ev	-5.2785
PM7_Electronigativity_ev	5.2785
PM7_Back_Donation_Energy_ev	-1.324375
PM7_Electrophilicity_ev	2.6297840726757906
OPENEYE_Name	(2~{S})-3-(hydroxymethyl)-2-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-but-3-enenitrile
SMILES	C(#N)C(C(=C)CO)OC1C(C(C(C(O1)CO)O)O)O
Canonical_SMILES	OCC(=C)[C@H](O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C#N
InChI	1/C11H17NO7/c1-5(3-13)6(2-12)18-11-10(17)9(16)8(15)7(4-14)19-11/h6-11,13-17H,1,3-4H2
InChI_3D	1S/C11H17NO7/c1-5(3-13)6(2-12)18-11-10(17)9(16)8(15)7(4-14)19-11/h6-11,13-17H,1,3-4H2/t6-,7-,8-,9+,10-,11-/m1/s1
AuxInfo	1/0/N:2,1,9,10,3,11,7,5,4,6,8,12,17,18,15,14,16,19,13/rA:36cCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHH/rB:;d2;;s4;s4;s5;s6;s3;s7;s1s3;t1;s7s8;s4;s5;s6;s9;s10;s8s11;s2;s2;s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s14;s15;s16;s17;s18;/rC:.6206,3.7251,0;2.8901,4.4875,0;1.9046,4.3177,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.2649,5.0863,0;-1.4725,3.1448,0;1.5589,3.3794,0;-.3178,4.0708,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;.6251,5.8549,0;-1.8182,4.0831,0;1.2132,2.441,0;3.063,4.9567,0;3.21,4.1032,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;1.6492,5.4062,0;.8806,4.7664,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.0281,3.2065,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;.798,6.324,0;-2.311,4.168,0;
Duplicates	ChEBI3413
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3413.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3413.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3413.sdf