CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9034_s0 (4061)

Formula C₁₁H₁₇NO₈

MW 291.26

InChIKey MGWCXJDKHMCXRL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -3.47

logP -3.54362

PSA 155.93

MR 59.614

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -270.51991

PM7_Total_Energy_ev -4126.70586

PM7_Electronic_Energy_ev -27365.12853

PM7_Dipole_Debye 4.67193

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.447

PM7_LUMO_Energy_ev 0.089

PM7_COSMO_Area_square_ang 289.35

PM7_COSMO_Volue_cubic_ang 322.92

PM7_Electron_Affinity_ev -0.089

PM7_Ionization_Energy_ev 10.447

PM7_Energy_Gap_ev 10.536

PM7_Global_Hardness_ev 5.268

PM7_Global_Softness_ev 0.18982536066818528

PM7_Chemical_Potential_ev -5.179

PM7_Electronigativity_ev 5.179

PM7_Back_Donation_Energy_ev -1.317

PM7_Electrophilicity_ev 2.5457518033409263

OPENEYE_Name (2~{S},3~{S})-2-(hydroxymethyl)-3-[[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]oxirane-2-carbonitrile

SMILES C(#N)C1(C(O1)COC2C(C(C(C(O2)CO)O)O)O)CO

Canonical_SMILES OC[C@H]1O[C@@H](OC[C@@H]2O[C@]2(CO)C#N)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C11H17NO8/c12-3-11(4-14)6(20-11)2-18-10-9(17)8(16)7(15)5(1-13)19-10/h5-10,13-17H,1-2,4H2

InChI_3D 1S/C11H17NO8/c12-3-11(4-14)6(20-11)2-18-10-9(17)8(16)7(15)5(1-13)19-10/h5-10,13-17H,1-2,4H2/t5-,6+,7-,8+,9-,10-,11+/m1/s1

AuxInfo 1/0/N:9,10,1,11,5,6,3,2,4,7,8,12,18,19,16,15,17,20,13,14/rA:37cCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;;s4;s1s6;s5;s6;s8;t1;s5s7;s6s8;s2;s3;s4;s9;s11;s7s10;s2;s3;s4;s5;s6;s7;s9;s9;s10;s10;s11;s11;s15;s16;s17;s18;s19;/rC:2.895,5.4864,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;1.9046,4.3177,0;.8675,1.5027,0;1.9093,5.3177,0;-1.4725,3.1448,0;1.5589,3.3794,0;1.5723,6.2592,0;3.8806,5.6551,0;0,2.0104,0;1.0388,4.8218,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;1.2354,7.2007,0;1.2132,2.441,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;2.3967,4.2288,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.0281,3.2065,0;1.0898,3.5522,0;1.1016,6.0907,0;2.0431,6.4277,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;.7435,7.2902,0;

Duplicates ChEBI9034_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9034_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9034_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9034_s0.sdf

Formula	C₁₁H₁₇NO₈
MW	291.26
InChIKey	MGWCXJDKHMCXRL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-3.47
logP	-3.54362
PSA	155.93
MR	59.614
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-270.51991
PM7_Total_Energy_ev	-4126.70586
PM7_Electronic_Energy_ev	-27365.12853
PM7_Dipole_Debye	4.67193
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.447
PM7_LUMO_Energy_ev	0.089
PM7_COSMO_Area_square_ang	289.35
PM7_COSMO_Volue_cubic_ang	322.92
PM7_Electron_Affinity_ev	-0.089
PM7_Ionization_Energy_ev	10.447
PM7_Energy_Gap_ev	10.536
PM7_Global_Hardness_ev	5.268
PM7_Global_Softness_ev	0.18982536066818528
PM7_Chemical_Potential_ev	-5.179
PM7_Electronigativity_ev	5.179
PM7_Back_Donation_Energy_ev	-1.317
PM7_Electrophilicity_ev	2.5457518033409263
OPENEYE_Name	(2~{S},3~{S})-2-(hydroxymethyl)-3-[[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]oxirane-2-carbonitrile
SMILES	C(#N)C1(C(O1)COC2C(C(C(C(O2)CO)O)O)O)CO
Canonical_SMILES	OC[C@H]1O[C@@H](OC[C@@H]2O[C@]2(CO)C#N)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C11H17NO8/c12-3-11(4-14)6(20-11)2-18-10-9(17)8(16)7(15)5(1-13)19-10/h5-10,13-17H,1-2,4H2
InChI_3D	1S/C11H17NO8/c12-3-11(4-14)6(20-11)2-18-10-9(17)8(16)7(15)5(1-13)19-10/h5-10,13-17H,1-2,4H2/t5-,6+,7-,8+,9-,10-,11+/m1/s1
AuxInfo	1/0/N:9,10,1,11,5,6,3,2,4,7,8,12,18,19,16,15,17,20,13,14/rA:37cCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;;s4;s1s6;s5;s6;s8;t1;s5s7;s6s8;s2;s3;s4;s9;s11;s7s10;s2;s3;s4;s5;s6;s7;s9;s9;s10;s10;s11;s11;s15;s16;s17;s18;s19;/rC:2.895,5.4864,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;1.9046,4.3177,0;.8675,1.5027,0;1.9093,5.3177,0;-1.4725,3.1448,0;1.5589,3.3794,0;1.5723,6.2592,0;3.8806,5.6551,0;0,2.0104,0;1.0388,4.8218,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;1.2354,7.2007,0;1.2132,2.441,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;2.3967,4.2288,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.0281,3.2065,0;1.0898,3.5522,0;1.1016,6.0907,0;2.0431,6.4277,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;.7435,7.2902,0;
Duplicates	ChEBI9034_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9034_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9034_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9034_s0.sdf