CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187918_p0 (102294)

Formula C₁₀H₁₉NO₆

MW 249.26

InChIKey ATMWVQZPUIFAQM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -3.02

logP -2.942

PSA 102.62

MR 59.6222

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -253.87541

PM7_Total_Energy_ev -3442.52334

PM7_Electronic_Energy_ev -23058.11614

PM7_Dipole_Debye 2.16434

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.322

PM7_LUMO_Energy_ev 1.362

PM7_COSMO_Area_square_ang 247.64

PM7_COSMO_Volue_cubic_ang 283.64

PM7_Electron_Affinity_ev -1.362

PM7_Ionization_Energy_ev 9.322

PM7_Energy_Gap_ev 10.684

PM7_Global_Hardness_ev 5.342

PM7_Global_Softness_ev 0.18719580681392736

PM7_Chemical_Potential_ev -3.98

PM7_Electronigativity_ev 3.98

PM7_Back_Donation_Energy_ev -1.3355

PM7_Electrophilicity_ev 1.4826282291276676

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

SMILES C1COCCN1CC2(C(C(C(CO2)O)O)O)O

Canonical_SMILES O[C@@H]1CO[C@@]([C@H]([C@@H]1O)O)(O)CN1CCOCC1

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

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/t7-,8-,9+,10+/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,10,6,7,8,9,11,14,15,16,17,12,13/E:(1,2)(3,4)/rA:36cCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHH/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;/rC:;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-.7605,-3.8473,0;-.413,-4.7905,0;.573,-4.9575,0;1.215,-4.1907,0;.8675,-3.2475,0;.8675,-1.4975,0;.8675,-.4975,0;.8675,1.5129,0;-.122,-3.071,0;-.4027,-6.5405,0;2.0911,-5.828,0;2.0796,-3.6882,0;2.5903,-2.9402,0;-.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;-1.192,-4.0999,0;-1.0849,-3.4668,0;-.905,-4.8798,0;.4043,-5.4281,0;1.5372,-4.5731,0;.3675,-1.4975,0;1.3675,-1.4975,0;-.8343,-6.793,0;2.0926,-6.3279,0;2.5133,-3.9369,0;2.7604,-2.47,0;

Duplicates ChEBI187918_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187918_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187918_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187918_p0.sdf

Formula	C₁₀H₁₉NO₆
MW	249.26
InChIKey	ATMWVQZPUIFAQM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-3.02
logP	-2.942
PSA	102.62
MR	59.6222
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-253.87541
PM7_Total_Energy_ev	-3442.52334
PM7_Electronic_Energy_ev	-23058.11614
PM7_Dipole_Debye	2.16434
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.322
PM7_LUMO_Energy_ev	1.362
PM7_COSMO_Area_square_ang	247.64
PM7_COSMO_Volue_cubic_ang	283.64
PM7_Electron_Affinity_ev	-1.362
PM7_Ionization_Energy_ev	9.322
PM7_Energy_Gap_ev	10.684
PM7_Global_Hardness_ev	5.342
PM7_Global_Softness_ev	0.18719580681392736
PM7_Chemical_Potential_ev	-3.98
PM7_Electronigativity_ev	3.98
PM7_Back_Donation_Energy_ev	-1.3355
PM7_Electrophilicity_ev	1.4826282291276676
OPENEYE_Name	(2~{S},3~{S},4~{R},5~{R})-2-(morpholinomethyl)tetrahydropyran-2,3,4,5-tetrol
SMILES	C1COCCN1CC2(C(C(C(CO2)O)O)O)O
Canonical_SMILES	O[C@@H]1CO[C@@]([C@H]([C@@H]1O)O)(O)CN1CCOCC1
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
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/t7-,8-,9+,10+/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,10,6,7,8,9,11,14,15,16,17,12,13/E:(1,2)(3,4)/rA:36cCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHH/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;/rC:;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-.7605,-3.8473,0;-.413,-4.7905,0;.573,-4.9575,0;1.215,-4.1907,0;.8675,-3.2475,0;.8675,-1.4975,0;.8675,-.4975,0;.8675,1.5129,0;-.122,-3.071,0;-.4027,-6.5405,0;2.0911,-5.828,0;2.0796,-3.6882,0;2.5903,-2.9402,0;-.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;-1.192,-4.0999,0;-1.0849,-3.4668,0;-.905,-4.8798,0;.4043,-5.4281,0;1.5372,-4.5731,0;.3675,-1.4975,0;1.3675,-1.4975,0;-.8343,-6.793,0;2.0926,-6.3279,0;2.5133,-3.9369,0;2.7604,-2.47,0;
Duplicates	ChEBI187918_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187918_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187918_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187918_p0.sdf