CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193902_t1 (107237)

Formula C₂₀H₃₃NO₁₄

MW 511.48

InChIKey BXPTZIAIVGNEQC-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 70

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 13

ONatoms 15

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 14

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP -4.68

logP -5.1209

PSA 233.93

MR 108.671

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -589.73403

PM7_Total_Energy_ev -7222.0432

PM7_Electronic_Energy_ev -71833.0599

PM7_Dipole_Debye 6.18417

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.526

PM7_LUMO_Energy_ev -0.18

PM7_COSMO_Area_square_ang 413.29

PM7_COSMO_Volue_cubic_ang 572.95

PM7_Electron_Affinity_ev 0.18

PM7_Ionization_Energy_ev 9.526

PM7_Energy_Gap_ev 9.346

PM7_Global_Hardness_ev 4.673

PM7_Global_Softness_ev 0.2139952921035737

PM7_Chemical_Potential_ev -4.853

PM7_Electronigativity_ev 4.853

PM7_Back_Donation_Energy_ev -1.16825

PM7_Electrophilicity_ev 2.519966723732078

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

SMILES C1C(C(=O)C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)C)O)O)O)NC(=O)C

Canonical_SMILES OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)OC[C@@H](C2=O)NC(=O)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C20H33NO14/c1-6-11(25)14(28)16(30)19(32-6)35-18-15(29)13(27)9(3-22)33-20(18)34-17-10(4-23)31-5-8(12(17)26)21-7(2)24/h6,8-11,13-20,22-23,25,27-30H,3-5H2,1-2H3,(H,21,24)/f/h21H

InChI_3D 1S/C20H33NO14/c1-6-11(25)14(28)16(30)19(32-6)35-18-15(29)13(27)9(3-22)33-20(18)34-17-10(4-23)31-5-8(12(17)26)21-7(2)24/h6,8-11,13-20,22-23,25,27-30H,3-5H2,1-2H3,(H,21,24)/t6-,8-,9+,10+,11+,13-,14+,15-,16-,17+,18+,19-,20-/m0/s1

AuxInfo 1/1/N:18,17,20,19,1,13,3,2,14,12,8,4,9,6,7,10,5,11,15,16,21,33,32,22,29,26,30,27,28,31,23,24,25,34,35/F:m/rA:68cCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;s4;;;s6;s7;s6;s7;s5;s8;s9;s10;s11;s3;s13;s12;s14;s2s3;d3;s1s12;s13s15;s14s16;d4;s6;s7;s8;s9;s10;s19;s20;s5s16;s11s15;s1;s1;s2;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s27;s28;s29;s30;s31;s32;s33;/rC:-.8675,1.5027,0;-.8675,.4975,0;-2.4473,-1.3237,0;;.8675,.4975,0;3.559,-2.79,0;5.2096,1.5578,0;4.5419,-2.9742,0;4.8749,2.5002,0;3.2216,-1.8486,0;4.5652,.793,0;.8675,1.5027,0;5.1941,-2.2093,0;3.8858,2.6796,0;3.8738,-1.0837,0;3.5762,.9724,0;-3.0916,-.5589,0;6.066,-1.7196,0;1.4725,3.1448,0;4.4956,4.3199,0;-1.4629,-1.1481,0;-2.7875,-2.264,0;0,2.0104,0;4.8633,-1.2602,0;3.2315,1.9166,0;0,-1,0;1.8335,-3.082,0;6.3292,.2128,0;3.9273,-4.6128,0;6.6003,2.7923,0;2.5842,-1.0781,0;1.8182,4.0831,0;4.8441,5.2572,0;2.5912,.7997,0;4.2195,-.1453,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;1.0376,.0273,0;3.5546,-3.29,0;5.6441,1.8052,0;4.9727,-3.2281,0;4.8778,3.0001,0;2.7872,-2.096,0;4.9975,.5417,0;1.3597,1.4149,0;5.5117,-2.5955,0;3.455,2.9334,0;3.4423,-.8311,0;3.5747,.4724,0;-2.7092,-.2367,0;-3.474,-.881,0;-3.4137,-.1765,0;5.8211,-1.2836,0;6.3108,-2.1555,0;6.5019,-1.4747,0;1.0033,3.3177,0;1.9417,2.9719,0;4.9643,4.1456,0;4.027,4.4941,0;-1.1407,-1.5305,0;1.6593,-3.5506,0;6.8219,.2977,0;4.2449,-4.9989,0;6.7746,3.2609,0;2.0912,-1.1616,0;1.4983,4.4674,0;5.3371,5.3406,0;

Duplicates ChEBI193902_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193902_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193902_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193902_t1.sdf

Formula	C₂₀H₃₃NO₁₄
MW	511.48
InChIKey	BXPTZIAIVGNEQC-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	70
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	13
ONatoms	15
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	14
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	-4.68
logP	-5.1209
PSA	233.93
MR	108.671
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-589.73403
PM7_Total_Energy_ev	-7222.0432
PM7_Electronic_Energy_ev	-71833.0599
PM7_Dipole_Debye	6.18417
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.526
PM7_LUMO_Energy_ev	-0.18
PM7_COSMO_Area_square_ang	413.29
PM7_COSMO_Volue_cubic_ang	572.95
PM7_Electron_Affinity_ev	0.18
PM7_Ionization_Energy_ev	9.526
PM7_Energy_Gap_ev	9.346
PM7_Global_Hardness_ev	4.673
PM7_Global_Softness_ev	0.2139952921035737
PM7_Chemical_Potential_ev	-4.853
PM7_Electronigativity_ev	4.853
PM7_Back_Donation_Energy_ev	-1.16825
PM7_Electrophilicity_ev	2.519966723732078
OPENEYE_Name	~{N}-[(3~{S},5~{R},6~{R})-5-[(2~{S},3~{R},4~{S},5~{R},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2~{S},3~{S},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-6-(hydroxymethyl)-4-oxo-tetrahydropyran-3-yl]acetamide
SMILES	C1C(C(=O)C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)C)O)O)O)NC(=O)C
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)OC[C@@H](C2=O)NC(=O)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C20H33NO14/c1-6-11(25)14(28)16(30)19(32-6)35-18-15(29)13(27)9(3-22)33-20(18)34-17-10(4-23)31-5-8(12(17)26)21-7(2)24/h6,8-11,13-20,22-23,25,27-30H,3-5H2,1-2H3,(H,21,24)/f/h21H
InChI_3D	1S/C20H33NO14/c1-6-11(25)14(28)16(30)19(32-6)35-18-15(29)13(27)9(3-22)33-20(18)34-17-10(4-23)31-5-8(12(17)26)21-7(2)24/h6,8-11,13-20,22-23,25,27-30H,3-5H2,1-2H3,(H,21,24)/t6-,8-,9+,10+,11+,13-,14+,15-,16-,17+,18+,19-,20-/m0/s1
AuxInfo	1/1/N:18,17,20,19,1,13,3,2,14,12,8,4,9,6,7,10,5,11,15,16,21,33,32,22,29,26,30,27,28,31,23,24,25,34,35/F:m/rA:68cCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;s4;;;s6;s7;s6;s7;s5;s8;s9;s10;s11;s3;s13;s12;s14;s2s3;d3;s1s12;s13s15;s14s16;d4;s6;s7;s8;s9;s10;s19;s20;s5s16;s11s15;s1;s1;s2;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s27;s28;s29;s30;s31;s32;s33;/rC:-.8675,1.5027,0;-.8675,.4975,0;-2.4473,-1.3237,0;;.8675,.4975,0;3.559,-2.79,0;5.2096,1.5578,0;4.5419,-2.9742,0;4.8749,2.5002,0;3.2216,-1.8486,0;4.5652,.793,0;.8675,1.5027,0;5.1941,-2.2093,0;3.8858,2.6796,0;3.8738,-1.0837,0;3.5762,.9724,0;-3.0916,-.5589,0;6.066,-1.7196,0;1.4725,3.1448,0;4.4956,4.3199,0;-1.4629,-1.1481,0;-2.7875,-2.264,0;0,2.0104,0;4.8633,-1.2602,0;3.2315,1.9166,0;0,-1,0;1.8335,-3.082,0;6.3292,.2128,0;3.9273,-4.6128,0;6.6003,2.7923,0;2.5842,-1.0781,0;1.8182,4.0831,0;4.8441,5.2572,0;2.5912,.7997,0;4.2195,-.1453,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;1.0376,.0273,0;3.5546,-3.29,0;5.6441,1.8052,0;4.9727,-3.2281,0;4.8778,3.0001,0;2.7872,-2.096,0;4.9975,.5417,0;1.3597,1.4149,0;5.5117,-2.5955,0;3.455,2.9334,0;3.4423,-.8311,0;3.5747,.4724,0;-2.7092,-.2367,0;-3.474,-.881,0;-3.4137,-.1765,0;5.8211,-1.2836,0;6.3108,-2.1555,0;6.5019,-1.4747,0;1.0033,3.3177,0;1.9417,2.9719,0;4.9643,4.1456,0;4.027,4.4941,0;-1.1407,-1.5305,0;1.6593,-3.5506,0;6.8219,.2977,0;4.2449,-4.9989,0;6.7746,3.2609,0;2.0912,-1.1616,0;1.4983,4.4674,0;5.3371,5.3406,0;
Duplicates	ChEBI193902_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193902_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193902_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193902_t1.sdf