CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190074_s0 (104172)

Formula C₁₁H₁₉NO₆

MW 261.27

InChIKey GDSYPXWUHMRTHT-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 3

Chiral_Centers 5

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 -1.35

logP -1.50482

PSA 123.17

MR 59.4812

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -245.92073

PM7_Total_Energy_ev -3565.33887

PM7_Electronic_Energy_ev -24188.38609

PM7_Dipole_Debye 2.38104

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.555

PM7_LUMO_Energy_ev 0.732

PM7_COSMO_Area_square_ang 273.1

PM7_COSMO_Volue_cubic_ang 313.26

PM7_Electron_Affinity_ev -0.732

PM7_Ionization_Energy_ev 10.555

PM7_Energy_Gap_ev 11.287

PM7_Global_Hardness_ev 5.6435

PM7_Global_Softness_ev 0.17719500310091255

PM7_Chemical_Potential_ev -4.9115

PM7_Electronigativity_ev 4.9115

PM7_Back_Donation_Energy_ev -1.410875

PM7_Electrophilicity_ev 2.1372226676707715

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

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

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

InChI 1/C11H19NO6/c1-11(2,3-4-12)18-10-9(16)8(15)7(14)6(5-13)17-10/h6-10,13-16H,3,5H2,1-2H3

InChI_3D 1S/C11H19NO6/c1-11(2,3-4-12)18-10-9(16)8(15)7(14)6(5-13)17-10/h6-10,13-16H,3,5H2,1-2H3/t6-,7-,8+,9+,10+/m1/s1

AuxInfo 1/0/N:7,8,9,1,10,5,3,2,4,6,11,12,17,15,14,16,13,18/E:(1,2)/rA:37cCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;;s1;s5;s7s8s9;t1;s5s6;s2;s3;s4;s10;s6s11;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s14;s15;s16;s17;/rC:-.3178,4.0708,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.9046,4.3177,0;2.4973,3.0337,0;.6206,3.7251,0;-1.2132,2.441,0;1.5589,3.3794,0;-1.2561,4.4165,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.5589,3.3794,0;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;2.3738,4.1449,0;1.4355,4.4906,0;2.0775,4.7869,0;2.3244,2.5645,0;2.6701,3.5028,0;2.9664,2.8608,0;.4477,3.2559,0;.7934,4.1943,0;-1.6824,2.2682,0;-.744,2.6139,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.0517,3.4643,0;

Duplicates ChEBI190074_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190074_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190074_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190074_s0.sdf

Formula	C₁₁H₁₉NO₆
MW	261.27
InChIKey	GDSYPXWUHMRTHT-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	3
Chiral_Centers	5
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	-1.35
logP	-1.50482
PSA	123.17
MR	59.4812
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-245.92073
PM7_Total_Energy_ev	-3565.33887
PM7_Electronic_Energy_ev	-24188.38609
PM7_Dipole_Debye	2.38104
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.555
PM7_LUMO_Energy_ev	0.732
PM7_COSMO_Area_square_ang	273.1
PM7_COSMO_Volue_cubic_ang	313.26
PM7_Electron_Affinity_ev	-0.732
PM7_Ionization_Energy_ev	10.555
PM7_Energy_Gap_ev	11.287
PM7_Global_Hardness_ev	5.6435
PM7_Global_Softness_ev	0.17719500310091255
PM7_Chemical_Potential_ev	-4.9115
PM7_Electronigativity_ev	4.9115
PM7_Back_Donation_Energy_ev	-1.410875
PM7_Electrophilicity_ev	2.1372226676707715
OPENEYE_Name	3-methyl-3-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-butanenitrile
SMILES	C(#N)CC(C)(C)OC1C(C(C(C(O1)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](OC(CC#N)(C)C)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C11H19NO6/c1-11(2,3-4-12)18-10-9(16)8(15)7(14)6(5-13)17-10/h6-10,13-16H,3,5H2,1-2H3
InChI_3D	1S/C11H19NO6/c1-11(2,3-4-12)18-10-9(16)8(15)7(14)6(5-13)17-10/h6-10,13-16H,3,5H2,1-2H3/t6-,7-,8+,9+,10+/m1/s1
AuxInfo	1/0/N:7,8,9,1,10,5,3,2,4,6,11,12,17,15,14,16,13,18/E:(1,2)/rA:37cCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;;s1;s5;s7s8s9;t1;s5s6;s2;s3;s4;s10;s6s11;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s14;s15;s16;s17;/rC:-.3178,4.0708,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.9046,4.3177,0;2.4973,3.0337,0;.6206,3.7251,0;-1.2132,2.441,0;1.5589,3.3794,0;-1.2561,4.4165,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.5589,3.3794,0;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;2.3738,4.1449,0;1.4355,4.4906,0;2.0775,4.7869,0;2.3244,2.5645,0;2.6701,3.5028,0;2.9664,2.8608,0;.4477,3.2559,0;.7934,4.1943,0;-1.6824,2.2682,0;-.744,2.6139,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.0517,3.4643,0;
Duplicates	ChEBI190074_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190074_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190074_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190074_s0.sdf