CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187918_p7 (102295)

Formula C₁₀H₂₀NO₆

MW 250.27

InChIKey ATMWVQZPUIFAQM-DUFMPQJUNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 7

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -3.02

logP -2.7278

PSA 103.82

MR 60.5849

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.76679

PM7_Total_Energy_ev -3449.71158

PM7_Electronic_Energy_ev -23446.45593

PM7_Dipole_Debye 4.96194

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.603

PM7_LUMO_Energy_ev -3.972

PM7_COSMO_Area_square_ang 251.67

PM7_COSMO_Volue_cubic_ang 288.29

PM7_Electron_Affinity_ev 3.972

PM7_Ionization_Energy_ev 13.603

PM7_Energy_Gap_ev 9.631

PM7_Global_Hardness_ev 4.8155

PM7_Global_Softness_ev 0.20766275568476794

PM7_Chemical_Potential_ev -8.7875

PM7_Electronigativity_ev 8.7875

PM7_Back_Donation_Energy_ev -1.203875

PM7_Electrophilicity_ev 8.017875220641677

OPENEYE_Name (2~{S},3~{S},4~{R},5~{R})-2-(morpholin-4-ium-4-ylmethyl)tetrahydropyran-2,3,4,5-tetrol

SMILES C1COCC[NH+]1CC2(C(C(C(CO2)O)O)O)O

Canonical_SMILES O[C@@H]1CO[C@@]([C@H]([C@@H]1O)O)(O)C[NH+]1CCOCC1

InChI 1/C10H19NO6/c12-7-5-17-10(15,9(14)8(7)13)6-11-1-3-16-4-2-11/h7-9,12-15H,1-6H2/p+1/fC10H20NO6/h11H/q+1

InChI_3D 1S/C10H19NO6/c12-7-5-17-10(15,9(14)8(7)13)6-11-1-3-16-4-2-11/h7-9,12-15H,1-6H2/p+1/t7-,8-,9+,10+/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,10,6,7,8,9,11,14,15,16,17,12,13/E:(1,2)(3,4)/F:m/E:m/rA:37cCCCCCCCCCCN+OOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s5;s6;s7;s8;s9;s1s2s10;s3s4;s5s9;s6;s7;s8;s9;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s10;s10;s14;s15;s16;s17;s11;/rC:;1.735,0,0;0,1.0052,0;1.735,1.0052,0;4.7479,-2.5954,0;5.0871,-3.5417,0;4.4383,-4.3027,0;3.4538,-4.1271,0;3.1147,-3.1808,0;1.9911,-1.8392,0;.8675,-.4975,0;.8675,1.5129,0;3.76,-2.4102,0;6.2028,-4.8899,0;3.8333,-5.9448,0;2.4683,-4.2969,0;1.5966,-4.0514,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;5.2409,-2.512,0;4.7523,-2.0954,0;5.5216,-3.2942,0;4.8699,-4.5552,0;3.4523,-4.6271,0;1.6077,-2.1602,0;2.3744,-1.5181,0;6.6958,-4.8065,0;4.1532,-6.3291,0;2.2955,-4.766,0;1.1643,-3.8001,0;.5465,-.8808,0;

Duplicates ChEBI187918_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187918_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187918_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187918_p7.sdf

Formula	C₁₀H₂₀NO₆
MW	250.27
InChIKey	ATMWVQZPUIFAQM-DUFMPQJUNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	7
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-3.02
logP	-2.7278
PSA	103.82
MR	60.5849
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.76679
PM7_Total_Energy_ev	-3449.71158
PM7_Electronic_Energy_ev	-23446.45593
PM7_Dipole_Debye	4.96194
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.603
PM7_LUMO_Energy_ev	-3.972
PM7_COSMO_Area_square_ang	251.67
PM7_COSMO_Volue_cubic_ang	288.29
PM7_Electron_Affinity_ev	3.972
PM7_Ionization_Energy_ev	13.603
PM7_Energy_Gap_ev	9.631
PM7_Global_Hardness_ev	4.8155
PM7_Global_Softness_ev	0.20766275568476794
PM7_Chemical_Potential_ev	-8.7875
PM7_Electronigativity_ev	8.7875
PM7_Back_Donation_Energy_ev	-1.203875
PM7_Electrophilicity_ev	8.017875220641677
OPENEYE_Name	(2~{S},3~{S},4~{R},5~{R})-2-(morpholin-4-ium-4-ylmethyl)tetrahydropyran-2,3,4,5-tetrol
SMILES	C1COCC[NH+]1CC2(C(C(C(CO2)O)O)O)O
Canonical_SMILES	O[C@@H]1CO[C@@]([C@H]([C@@H]1O)O)(O)C[NH+]1CCOCC1
InChI	1/C10H19NO6/c12-7-5-17-10(15,9(14)8(7)13)6-11-1-3-16-4-2-11/h7-9,12-15H,1-6H2/p+1/fC10H20NO6/h11H/q+1
InChI_3D	1S/C10H19NO6/c12-7-5-17-10(15,9(14)8(7)13)6-11-1-3-16-4-2-11/h7-9,12-15H,1-6H2/p+1/t7-,8-,9+,10+/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,10,6,7,8,9,11,14,15,16,17,12,13/E:(1,2)(3,4)/F:m/E:m/rA:37cCCCCCCCCCCN+OOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s5;s6;s7;s8;s9;s1s2s10;s3s4;s5s9;s6;s7;s8;s9;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s10;s10;s14;s15;s16;s17;s11;/rC:;1.735,0,0;0,1.0052,0;1.735,1.0052,0;4.7479,-2.5954,0;5.0871,-3.5417,0;4.4383,-4.3027,0;3.4538,-4.1271,0;3.1147,-3.1808,0;1.9911,-1.8392,0;.8675,-.4975,0;.8675,1.5129,0;3.76,-2.4102,0;6.2028,-4.8899,0;3.8333,-5.9448,0;2.4683,-4.2969,0;1.5966,-4.0514,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;5.2409,-2.512,0;4.7523,-2.0954,0;5.5216,-3.2942,0;4.8699,-4.5552,0;3.4523,-4.6271,0;1.6077,-2.1602,0;2.3744,-1.5181,0;6.6958,-4.8065,0;4.1532,-6.3291,0;2.2955,-4.766,0;1.1643,-3.8001,0;.5465,-.8808,0;
Duplicates	ChEBI187918_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187918_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187918_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187918_p7.sdf