CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189968_s0_p7 (104076)

Formula C₁₄H₂₆NO₁₀

MW 368.36

InChIKey KQYACACELNVFOY-KDJZOARINA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 11

ONatoms 11

HB_Donor 9

HB_Acceptor 8

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -5.15

logP -5.535

PSA 184.74

MR 82.3081

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -270.11162

PM7_Total_Energy_ev -5202.8454

PM7_Electronic_Energy_ev -41504.19119

PM7_Dipole_Debye 8.58017

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.97

PM7_LUMO_Energy_ev -3.929

PM7_COSMO_Area_square_ang 347.67

PM7_COSMO_Volue_cubic_ang 410.22

PM7_Electron_Affinity_ev 3.929

PM7_Ionization_Energy_ev 12.97

PM7_Energy_Gap_ev 9.041

PM7_Global_Hardness_ev 4.5205

PM7_Global_Softness_ev 0.22121446742616968

PM7_Chemical_Potential_ev -8.4495

PM7_Electronigativity_ev 8.4495

PM7_Back_Donation_Energy_ev -1.130125

PM7_Electrophilicity_ev 7.896698401725473

OPENEYE_Name (1~{R},2~{R},3~{R},4~{S},6~{R},7~{S},8~{S})-3-(hydroxymethyl)-6-[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,2,3,4,5,6,7,8-octahydropyrrolizin-4-ium-1,2,7-triol

SMILES C1C(C(C2[NH+]1C(C(C2O)O)CO)O)OC3C(C(C(C(O3)CO)O)O)O

Canonical_SMILES OC[C@@H]1O[C@H](O[C@@H]2C[N@@H+]3[C@H]([C@@H]2O)[C@H]([C@@H]([C@H]3CO)O)O)[C@H]([C@H]([C@H]1O)O)O

InChI 1/C14H25NO10/c16-2-4-8(18)11(21)7-9(19)5(1-15(4)7)24-14-13(23)12(22)10(20)6(3-17)25-14/h4-14,16-23H,1-3H2/p+1/fC14H26NO10/h15H/q+1

InChI_3D 1S/C14H25NO10/c16-2-4-8(18)11(21)7-9(19)5(1-15(4)7)24-14-13(23)12(22)10(20)6(3-17)25-14/h4-14,16-23H,1-3H2/p+1/t4-,5-,6+,7-,8-,9-,10+,11-,12+,13+,14+/m1/s1

AuxInfo 1/1/N:1,13,14,10,3,11,2,7,4,8,5,6,9,12,15,23,24,20,17,21,18,19,22,25,16/F:m/rA:51cCCCCCCCCCCCCCCN+OOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s2;;s5;s6;s6;s7;s8;s9;s10;s11;s1s2s10;s11s12;s4;s5;s6;s7;s8;s9;s13;s14;s3s12;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s13;s14;s14;s17;s18;s19;s20;s21;s22;s23;s24;s15;/rC:.5923,-.8064,0;1.5372,.508,0;;.5841,.8125,0;2.4872,.8214,0;-3.4972,-2.7834,0;3.079,.0148,0;-4.0373,-1.9417,0;-2.498,-2.7424,0;2.4945,-.7973,0;-3.5734,-1.05,0;-2.0342,-1.8506,0;1.7898,-2.3992,0;-3.3524,.686,0;1.5417,-.4924,0;-2.5695,-.9999,0;-.9358,1.6799,0;1.7681,2.4168,0;-3.1195,-4.4922,0;4.3741,1.1917,0;-5.3248,-3.127,0;-.8293,-3.2696,0;1.3872,-3.3145,0;-3.2261,1.678,0;-1.2945,-1.1776,0;.7981,-1.2621,0;.1606,-1.0587,0;1.5348,1.008,0;-.3733,.3327,0;.7852,1.2703,0;2.9191,1.0734,0;-3.9589,-2.9754,0;3.4521,-.3181,0;-4.4343,-1.6379,0;-2.5641,-3.238,0;2.9286,-1.0454,0;-4.0506,-.9007,0;-1.638,-2.1556,0;2.2475,-2.6005,0;1.3322,-2.1978,0;-3.8484,.7492,0;-2.8564,.6229,0;-.9383,2.1799,0;2.0602,2.8227,0;-3.4884,-4.8297,0;4.8503,1.0394,0;-5.802,-2.9777,0;-.7214,-3.7579,0;1.6829,-3.7177,0;-3.6241,1.9807,0;1.1358,-.2005,0;

Duplicates ChEBI189968_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189968_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189968_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189968_s0_p7.sdf

Formula	C₁₄H₂₆NO₁₀
MW	368.36
InChIKey	KQYACACELNVFOY-KDJZOARINA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	11
ONatoms	11
HB_Donor	9
HB_Acceptor	8
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-5.15
logP	-5.535
PSA	184.74
MR	82.3081
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-270.11162
PM7_Total_Energy_ev	-5202.8454
PM7_Electronic_Energy_ev	-41504.19119
PM7_Dipole_Debye	8.58017
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.97
PM7_LUMO_Energy_ev	-3.929
PM7_COSMO_Area_square_ang	347.67
PM7_COSMO_Volue_cubic_ang	410.22
PM7_Electron_Affinity_ev	3.929
PM7_Ionization_Energy_ev	12.97
PM7_Energy_Gap_ev	9.041
PM7_Global_Hardness_ev	4.5205
PM7_Global_Softness_ev	0.22121446742616968
PM7_Chemical_Potential_ev	-8.4495
PM7_Electronigativity_ev	8.4495
PM7_Back_Donation_Energy_ev	-1.130125
PM7_Electrophilicity_ev	7.896698401725473
OPENEYE_Name	(1~{R},2~{R},3~{R},4~{S},6~{R},7~{S},8~{S})-3-(hydroxymethyl)-6-[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,2,3,4,5,6,7,8-octahydropyrrolizin-4-ium-1,2,7-triol
SMILES	C1C(C(C2[NH+]1C(C(C2O)O)CO)O)OC3C(C(C(C(O3)CO)O)O)O
Canonical_SMILES	OC[C@@H]1O[C@H](O[C@@H]2C[N@@H+]3[C@H]([C@@H]2O)[C@H]([C@@H]([C@H]3CO)O)O)[C@H]([C@H]([C@H]1O)O)O
InChI	1/C14H25NO10/c16-2-4-8(18)11(21)7-9(19)5(1-15(4)7)24-14-13(23)12(22)10(20)6(3-17)25-14/h4-14,16-23H,1-3H2/p+1/fC14H26NO10/h15H/q+1
InChI_3D	1S/C14H25NO10/c16-2-4-8(18)11(21)7-9(19)5(1-15(4)7)24-14-13(23)12(22)10(20)6(3-17)25-14/h4-14,16-23H,1-3H2/p+1/t4-,5-,6+,7-,8-,9-,10+,11-,12+,13+,14+/m1/s1
AuxInfo	1/1/N:1,13,14,10,3,11,2,7,4,8,5,6,9,12,15,23,24,20,17,21,18,19,22,25,16/F:m/rA:51cCCCCCCCCCCCCCCN+OOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s2;;s5;s6;s6;s7;s8;s9;s10;s11;s1s2s10;s11s12;s4;s5;s6;s7;s8;s9;s13;s14;s3s12;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s13;s14;s14;s17;s18;s19;s20;s21;s22;s23;s24;s15;/rC:.5923,-.8064,0;1.5372,.508,0;;.5841,.8125,0;2.4872,.8214,0;-3.4972,-2.7834,0;3.079,.0148,0;-4.0373,-1.9417,0;-2.498,-2.7424,0;2.4945,-.7973,0;-3.5734,-1.05,0;-2.0342,-1.8506,0;1.7898,-2.3992,0;-3.3524,.686,0;1.5417,-.4924,0;-2.5695,-.9999,0;-.9358,1.6799,0;1.7681,2.4168,0;-3.1195,-4.4922,0;4.3741,1.1917,0;-5.3248,-3.127,0;-.8293,-3.2696,0;1.3872,-3.3145,0;-3.2261,1.678,0;-1.2945,-1.1776,0;.7981,-1.2621,0;.1606,-1.0587,0;1.5348,1.008,0;-.3733,.3327,0;.7852,1.2703,0;2.9191,1.0734,0;-3.9589,-2.9754,0;3.4521,-.3181,0;-4.4343,-1.6379,0;-2.5641,-3.238,0;2.9286,-1.0454,0;-4.0506,-.9007,0;-1.638,-2.1556,0;2.2475,-2.6005,0;1.3322,-2.1978,0;-3.8484,.7492,0;-2.8564,.6229,0;-.9383,2.1799,0;2.0602,2.8227,0;-3.4884,-4.8297,0;4.8503,1.0394,0;-5.802,-2.9777,0;-.7214,-3.7579,0;1.6829,-3.7177,0;-3.6241,1.9807,0;1.1358,-.2005,0;
Duplicates	ChEBI189968_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189968_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189968_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189968_s0_p7.sdf