CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187240_s0 (101679)

Formula C₂₀H₃₁NO₁₄

MW 509.46

InChIKey XJQKQFRVSPIUIR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 68

Rotat_Bonds 16

Unbranched_Chain 3

Chiral_Centers 14

ONatoms 15

HB_Donor 10

HB_Acceptor 11

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 15

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP -5.17

logP -6.06792

PSA 263.01

MR 107.145

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -559.05806

PM7_Total_Energy_ev -7194.22175

PM7_Electronic_Energy_ev -67928.54636

PM7_Dipole_Debye 4.235

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.403

PM7_LUMO_Energy_ev -0.987

PM7_COSMO_Area_square_ang 439.91

PM7_COSMO_Volue_cubic_ang 569.47

PM7_Electron_Affinity_ev 0.987

PM7_Ionization_Energy_ev 10.403

PM7_Energy_Gap_ev 9.416

PM7_Global_Hardness_ev 4.708

PM7_Global_Softness_ev 0.21240441801189464

PM7_Chemical_Potential_ev -5.695

PM7_Electronigativity_ev 5.695

PM7_Back_Donation_Energy_ev -1.177

PM7_Electrophilicity_ev 3.444458899745115

OPENEYE_Name (2~{E})-2-[(2~{S},3~{S},4~{S},6~{R})-2,3-dihydroxy-4,6-bis[[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy]cyclohexylidene]acetonitrile

SMILES C(#N)C=C1C(CC(C(C1O)O)OC2C(C(C(C(O2)CO)O)O)O)OC3C(C(C(C(O3)CO)O)O)O

Canonical_SMILES N#C/C=C1/[C@H](O[C@H]2O[C@@H](CO)[C@@H]([C@@H]([C@@H]2O)O)O)C[C@@H]([C@H]([C@H]1O)O)O[C@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O

InChI 1/C20H31NO14/c21-2-1-6-7(32-19-17(30)15(28)13(26)9(4-22)34-19)3-8(12(25)11(6)24)33-20-18(31)16(29)14(27)10(5-23)35-20/h1,7-20,22-31H,3-5H2

InChI_3D 1S/C20H31NO14/c21-2-1-6-7(32-19-17(30)15(28)13(26)9(4-22)34-19)3-8(12(25)11(6)24)33-20-18(31)16(29)14(27)10(5-23)35-20/h1,7-20,22-31H,3-5H2/b6-1-/t7-,8+,9+,10+,11+,12-,13+,14+,15+,16+,17+,18+,19+,20+/m1/s1

AuxInfo 1/0/N:3,1,4,19,20,2,5,7,15,16,6,8,11,12,9,10,13,14,17,18,21,32,33,24,25,28,29,26,27,30,31,34,35,22,23/rA:66cCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1w2;;s2s4;s2;s4;s6s7;;;s9;s10;s9;s10;s11;s12;s13;s14;s15;s16;t1;s15s17;s16s18;s6;s8;s9;s10;s11;s12;s13;s14;s19;s20;s5s17;s7s18;s3;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s20;s20;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;/rC:3.54,2.0755,0;2.6828,3.5806,0;2.6769,2.5806,0;1.8241,5.0883,0;1.8182,4.0831,0;3.5532,4.073,0;2.6946,5.5909,0;3.5591,5.0781,0;;.0675,9.207,0;-.8675,.4975,0;.9321,9.7096,0;.8675,.4975,0;.0646,8.207,0;-.8675,1.5027,0;1.8026,9.207,0;.8675,1.5027,0;.9351,7.7044,0;-1.4725,3.1448,0;3.5272,8.91,0;4.4031,1.5704,0;0,2.0104,0;1.8086,8.2019,0;5.2786,4.365,0;4.1737,6.7167,0;1.1236,-1.3417,0;-1.6562,8.9047,0;-1.4629,-1.1481,0;-.1955,11.0479,0;2.5912,.7997,0;-.5355,6.5631,0;-1.8182,4.0831,0;4.5127,8.7402,0;1.2132,2.441,0;1.5749,6.9359,0;2.2424,2.3331,0;1.3314,5.0034,0;1.654,5.5585,0;1.3262,4.1724,0;3.7205,3.6018,0;3.019,5.9714,0;4.0508,4.9875,0;-.321,-.3833,0;-.104,9.6767,0;-1.36,.5838,0;1.2531,10.0929,0;1.0376,.0273,0;-.4276,8.2948,0;-1.3597,1.4149,0;1.9727,9.6772,0;1.3597,1.4149,0;.613,7.322,0;-1.9417,2.9719,0;-1.0033,3.3177,0;3.6121,9.4027,0;3.4423,8.4172,0;5.5974,3.9798,0;4.6669,6.7986,0;.9521,-1.8113,0;-1.9773,9.2881,0;-1.9551,-1.2359,0;-.0254,11.5181,0;2.9122,.4164,0;-1.028,6.4767,0;-2.311,4.168,0;4.8326,9.1245,0;

Duplicates ChEBI187240_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187240_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187240_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187240_s0.sdf

Formula	C₂₀H₃₁NO₁₄
MW	509.46
InChIKey	XJQKQFRVSPIUIR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	68
Rotat_Bonds	16
Unbranched_Chain	3
Chiral_Centers	14
ONatoms	15
HB_Donor	10
HB_Acceptor	11
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	15
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	-5.17
logP	-6.06792
PSA	263.01
MR	107.145
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-559.05806
PM7_Total_Energy_ev	-7194.22175
PM7_Electronic_Energy_ev	-67928.54636
PM7_Dipole_Debye	4.235
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.403
PM7_LUMO_Energy_ev	-0.987
PM7_COSMO_Area_square_ang	439.91
PM7_COSMO_Volue_cubic_ang	569.47
PM7_Electron_Affinity_ev	0.987
PM7_Ionization_Energy_ev	10.403
PM7_Energy_Gap_ev	9.416
PM7_Global_Hardness_ev	4.708
PM7_Global_Softness_ev	0.21240441801189464
PM7_Chemical_Potential_ev	-5.695
PM7_Electronigativity_ev	5.695
PM7_Back_Donation_Energy_ev	-1.177
PM7_Electrophilicity_ev	3.444458899745115
OPENEYE_Name	(2~{E})-2-[(2~{S},3~{S},4~{S},6~{R})-2,3-dihydroxy-4,6-bis[[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy]cyclohexylidene]acetonitrile
SMILES	C(#N)C=C1C(CC(C(C1O)O)OC2C(C(C(C(O2)CO)O)O)O)OC3C(C(C(C(O3)CO)O)O)O
Canonical_SMILES	N#C/C=C1/[C@H](O[C@H]2O[C@@H](CO)[C@@H]([C@@H]([C@@H]2O)O)O)C[C@@H]([C@H]([C@H]1O)O)O[C@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O
InChI	1/C20H31NO14/c21-2-1-6-7(32-19-17(30)15(28)13(26)9(4-22)34-19)3-8(12(25)11(6)24)33-20-18(31)16(29)14(27)10(5-23)35-20/h1,7-20,22-31H,3-5H2
InChI_3D	1S/C20H31NO14/c21-2-1-6-7(32-19-17(30)15(28)13(26)9(4-22)34-19)3-8(12(25)11(6)24)33-20-18(31)16(29)14(27)10(5-23)35-20/h1,7-20,22-31H,3-5H2/b6-1-/t7-,8+,9+,10+,11+,12-,13+,14+,15+,16+,17+,18+,19+,20+/m1/s1
AuxInfo	1/0/N:3,1,4,19,20,2,5,7,15,16,6,8,11,12,9,10,13,14,17,18,21,32,33,24,25,28,29,26,27,30,31,34,35,22,23/rA:66cCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1w2;;s2s4;s2;s4;s6s7;;;s9;s10;s9;s10;s11;s12;s13;s14;s15;s16;t1;s15s17;s16s18;s6;s8;s9;s10;s11;s12;s13;s14;s19;s20;s5s17;s7s18;s3;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s20;s20;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;/rC:3.54,2.0755,0;2.6828,3.5806,0;2.6769,2.5806,0;1.8241,5.0883,0;1.8182,4.0831,0;3.5532,4.073,0;2.6946,5.5909,0;3.5591,5.0781,0;;.0675,9.207,0;-.8675,.4975,0;.9321,9.7096,0;.8675,.4975,0;.0646,8.207,0;-.8675,1.5027,0;1.8026,9.207,0;.8675,1.5027,0;.9351,7.7044,0;-1.4725,3.1448,0;3.5272,8.91,0;4.4031,1.5704,0;0,2.0104,0;1.8086,8.2019,0;5.2786,4.365,0;4.1737,6.7167,0;1.1236,-1.3417,0;-1.6562,8.9047,0;-1.4629,-1.1481,0;-.1955,11.0479,0;2.5912,.7997,0;-.5355,6.5631,0;-1.8182,4.0831,0;4.5127,8.7402,0;1.2132,2.441,0;1.5749,6.9359,0;2.2424,2.3331,0;1.3314,5.0034,0;1.654,5.5585,0;1.3262,4.1724,0;3.7205,3.6018,0;3.019,5.9714,0;4.0508,4.9875,0;-.321,-.3833,0;-.104,9.6767,0;-1.36,.5838,0;1.2531,10.0929,0;1.0376,.0273,0;-.4276,8.2948,0;-1.3597,1.4149,0;1.9727,9.6772,0;1.3597,1.4149,0;.613,7.322,0;-1.9417,2.9719,0;-1.0033,3.3177,0;3.6121,9.4027,0;3.4423,8.4172,0;5.5974,3.9798,0;4.6669,6.7986,0;.9521,-1.8113,0;-1.9773,9.2881,0;-1.9551,-1.2359,0;-.0254,11.5181,0;2.9122,.4164,0;-1.028,6.4767,0;-2.311,4.168,0;4.8326,9.1245,0;
Duplicates	ChEBI187240_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187240_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187240_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187240_s0.sdf