CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5687 (2436)

Formula C₁₁H₁₉NO₆

MW 261.27

InChIKey CQWWASNOGSDPRL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 37

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.08

logP -1.64892

PSA 123.17

MR 59.4432

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -237.90968

PM7_Total_Energy_ev -3565.03221

PM7_Electronic_Energy_ev -23733.39938

PM7_Dipole_Debye 3.93675

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.658

PM7_LUMO_Energy_ev 0.426

PM7_COSMO_Area_square_ang 278.44

PM7_COSMO_Volue_cubic_ang 314.16

PM7_Electron_Affinity_ev -0.426

PM7_Ionization_Energy_ev 10.658

PM7_Energy_Gap_ev 11.084

PM7_Global_Hardness_ev 5.542

PM7_Global_Softness_ev 0.18044027426921688

PM7_Chemical_Potential_ev -5.116

PM7_Electronigativity_ev 5.116

PM7_Back_Donation_Energy_ev -1.3855

PM7_Electrophilicity_ev 2.3613727896066403

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

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

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

InChI 1/C11H19NO6/c1-5(2)6(3-12)17-11-10(16)9(15)8(14)7(4-13)18-11/h5-11,13-16H,4H2,1-2H3

InChI_3D 1S/C11H19NO6/c1-5(2)6(3-12)17-11-10(16)9(15)8(14)7(4-13)18-11/h5-11,13-16H,4H2,1-2H3/t6-,7-,8-,9+,10-,11-/m1/s1

AuxInfo 1/0/N:7,8,1,9,11,10,5,3,2,4,6,12,17,15,14,16,18,13/E:(1,2)/rA:37cCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;;s5;s1;s7s8s10;t1;s5s6;s2;s3;s4;s9;s6s10;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s11;s14;s15;s16;s17;/rC:.6206,3.7251,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.843,3.972,0;3.4356,2.688,0;-1.4725,3.1448,0;1.5589,3.3794,0;2.4973,3.0337,0;-.3178,4.0708,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;1.2132,2.441,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;3.3122,3.7991,0;2.3738,4.1449,0;3.0158,4.4412,0;3.6085,3.1571,0;3.2628,2.2188,0;3.9048,2.5151,0;-1.9417,2.9719,0;-1.0033,3.3177,0;1.7318,3.8486,0;2.3244,2.5645,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;

Duplicates ChEBI5687

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5687.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5687.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5687.sdf

Formula	C₁₁H₁₉NO₆
MW	261.27
InChIKey	CQWWASNOGSDPRL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	37
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.08
logP	-1.64892
PSA	123.17
MR	59.4432
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-237.90968
PM7_Total_Energy_ev	-3565.03221
PM7_Electronic_Energy_ev	-23733.39938
PM7_Dipole_Debye	3.93675
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.658
PM7_LUMO_Energy_ev	0.426
PM7_COSMO_Area_square_ang	278.44
PM7_COSMO_Volue_cubic_ang	314.16
PM7_Electron_Affinity_ev	-0.426
PM7_Ionization_Energy_ev	10.658
PM7_Energy_Gap_ev	11.084
PM7_Global_Hardness_ev	5.542
PM7_Global_Softness_ev	0.18044027426921688
PM7_Chemical_Potential_ev	-5.116
PM7_Electronigativity_ev	5.116
PM7_Back_Donation_Energy_ev	-1.3855
PM7_Electrophilicity_ev	2.3613727896066403
OPENEYE_Name	(2~{S})-3-methyl-2-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-butanenitrile
SMILES	C(#N)C(C(C)C)OC1C(C(C(C(O1)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@@H](C(C)C)C#N)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C11H19NO6/c1-5(2)6(3-12)17-11-10(16)9(15)8(14)7(4-13)18-11/h5-11,13-16H,4H2,1-2H3
InChI_3D	1S/C11H19NO6/c1-5(2)6(3-12)17-11-10(16)9(15)8(14)7(4-13)18-11/h5-11,13-16H,4H2,1-2H3/t6-,7-,8-,9+,10-,11-/m1/s1
AuxInfo	1/0/N:7,8,1,9,11,10,5,3,2,4,6,12,17,15,14,16,18,13/E:(1,2)/rA:37cCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;;s5;s1;s7s8s10;t1;s5s6;s2;s3;s4;s9;s6s10;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s11;s14;s15;s16;s17;/rC:.6206,3.7251,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.843,3.972,0;3.4356,2.688,0;-1.4725,3.1448,0;1.5589,3.3794,0;2.4973,3.0337,0;-.3178,4.0708,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;1.2132,2.441,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;3.3122,3.7991,0;2.3738,4.1449,0;3.0158,4.4412,0;3.6085,3.1571,0;3.2628,2.2188,0;3.9048,2.5151,0;-1.9417,2.9719,0;-1.0033,3.3177,0;1.7318,3.8486,0;2.3244,2.5645,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;
Duplicates	ChEBI5687
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5687.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5687.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5687.sdf