CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185328 (99963)

Formula C₂₀H₃₇NO₁₄

MW 515.51

InChIKey PWFTYELYTFERRB-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 35

Number_Rings 2

Number_Bonds 73

Rotat_Bonds 20

Unbranched_Chain 2

Chiral_Centers 13

ONatoms 15

HB_Donor 10

HB_Acceptor 10

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 14

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP -4.91

logP -5.3455

PSA 248.09

MR 111.862

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -633.50982

PM7_Total_Energy_ev -7277.34166

PM7_Electronic_Energy_ev -72436.25831

PM7_Dipole_Debye 5.31134

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.007

PM7_LUMO_Energy_ev 0.905

PM7_COSMO_Area_square_ang 436.6

PM7_COSMO_Volue_cubic_ang 591.85

PM7_Electron_Affinity_ev -0.905

PM7_Ionization_Energy_ev 10.007

PM7_Energy_Gap_ev 10.912

PM7_Global_Hardness_ev 5.456

PM7_Global_Softness_ev 0.18328445747800587

PM7_Chemical_Potential_ev -4.551

PM7_Electronigativity_ev 4.551

PM7_Back_Donation_Energy_ev -1.364

PM7_Electrophilicity_ev 1.898057276392962

OPENEYE_Name ~{N}-[(2~{R},3~{R},4~{R},5~{R},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1~{R},2~{S},3~{R})-2,3,4-trihydroxy-1-methyl-1-[[(2~{R},3~{S},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]butoxy]tetrahydropyran-3-yl]acetamide

SMILES C(=O)(C)NC1C(C(C(OC1OC(C)(COC2C(C(C(C(O2)C)O)O)O)C(C(CO)O)O)CO)O)O

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

InChI 1/C20H37NO14/c1-7-12(26)15(29)16(30)19(33-7)32-6-20(3,17(31)9(25)4-22)35-18-11(21-8(2)24)14(28)13(27)10(5-23)34-18/h7,9-19,22-23,25-31H,4-6H2,1-3H3,(H,21,24)/f/h21H

InChI_3D 1S/C20H37NO14/c1-7-12(26)15(29)16(30)19(33-7)32-6-20(3,17(31)9(25)4-22)35-18-11(21-8(2)24)14(28)13(27)10(5-23)34-18/h7,9-19,22-23,25-31H,4-6H2,1-3H3,(H,21,24)/t7-,9+,10+,11+,12+,13-,14+,15+,16-,17-,18+,19+,20+/m0/s1

AuxInfo 1/1/N:13,12,14,16,15,17,8,1,18,9,2,6,5,3,4,7,19,10,11,20,21,31,30,22,32,28,27,25,26,29,33,34,23,24,35/F:m/rA:72cCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s3;s4;s4;s6;s5;s2;s7;s1;s8;;s9;;;s16;s18;s14s17s19;s1s2;d1;s8s11;s9s10;s3;s4;s5;s6;s7;s15;s16;s18;s19;s11s17;s10s20;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s21;s25;s26;s27;s28;s29;s30;s31;s32;s33;/rC:-.8186,-1.9129,0;-.8675,.4975,0;;-8.2633,.4828,0;.8675,.4975,0;-8.2721,1.4828,0;-7.3957,-.0146,0;-7.4045,1.9905,0;.8675,1.5027,0;-.8675,1.5027,0;-6.5282,.4931,0;-1.1588,-2.8533,0;-6.7693,2.7628,0;-3.3992,.0354,0;1.4725,3.1448,0;-4.1015,3.9732,0;-4.5592,.8443,0;-3.9259,2.9888,0;-3.7504,2.0043,0;-3.5748,1.0198,0;-1.4629,-1.1481,0;.1659,-1.7374,0;-6.5282,1.4982,0;0,2.0104,0;1.1236,-1.3417,0;-8.8537,-1.1646,0;2.5912,.7997,0;-9.993,1.1654,0;-6.2642,-1.3497,0;1.8182,4.0831,0;-4.2771,4.9577,0;-4.9104,2.8132,0;-2.7659,2.1799,0;-5.5437,.6687,0;-2.5903,1.1954,0;-1.36,.5838,0;-.321,-.3833,0;-8.7563,.5662,0;1.0376,.0273,0;-8.4463,1.9514,0;-7.7156,-.3989,0;-7.7289,2.371,0;1.3597,1.4149,0;-1.0404,1.9719,0;-6.3553,.0239,0;-.6886,-3.0234,0;-1.629,-2.6832,0;-1.3289,-3.3234,0;-7.1555,3.0804,0;-6.3831,2.4452,0;-6.4517,3.149,0;-2.907,.1232,0;-3.8914,-.0524,0;-3.3114,-.4569,0;1.0033,3.3177,0;1.9417,2.9719,0;-4.5938,3.8854,0;-3.6093,4.061,0;-4.4714,.352,0;-4.647,1.3365,0;-3.4337,3.0766,0;-4.2426,1.9165,0;-1.9551,-1.2359,0;1.6161,-1.2553,0;-9.3456,-1.2539,0;2.9122,.4164,0;-10.3174,1.5459,0;-6.4329,-1.8203,0;1.4983,4.4674,0;-4.7473,5.1278,0;-5.2326,3.1956,0;-2.5958,2.6501,0;

Duplicates ChEBI185328

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185328.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185328.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185328.sdf

Formula	C₂₀H₃₇NO₁₄
MW	515.51
InChIKey	PWFTYELYTFERRB-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	35
Number_Rings	2
Number_Bonds	73
Rotat_Bonds	20
Unbranched_Chain	2
Chiral_Centers	13
ONatoms	15
HB_Donor	10
HB_Acceptor	10
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	14
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	-4.91
logP	-5.3455
PSA	248.09
MR	111.862
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-633.50982
PM7_Total_Energy_ev	-7277.34166
PM7_Electronic_Energy_ev	-72436.25831
PM7_Dipole_Debye	5.31134
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.007
PM7_LUMO_Energy_ev	0.905
PM7_COSMO_Area_square_ang	436.6
PM7_COSMO_Volue_cubic_ang	591.85
PM7_Electron_Affinity_ev	-0.905
PM7_Ionization_Energy_ev	10.007
PM7_Energy_Gap_ev	10.912
PM7_Global_Hardness_ev	5.456
PM7_Global_Softness_ev	0.18328445747800587
PM7_Chemical_Potential_ev	-4.551
PM7_Electronigativity_ev	4.551
PM7_Back_Donation_Energy_ev	-1.364
PM7_Electrophilicity_ev	1.898057276392962
OPENEYE_Name	~{N}-[(2~{R},3~{R},4~{R},5~{R},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1~{R},2~{S},3~{R})-2,3,4-trihydroxy-1-methyl-1-[[(2~{R},3~{S},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]butoxy]tetrahydropyran-3-yl]acetamide
SMILES	C(=O)(C)NC1C(C(C(OC1OC(C)(COC2C(C(C(C(O2)C)O)O)O)C(C(CO)O)O)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@H](O[C@@]([C@H]([C@@H](CO)O)O)(CO[C@@H]2O[C@@H](C)[C@H]([C@H]([C@@H]2O)O)O)C)[C@@H]([C@H]([C@H]1O)O)NC(=O)C
InChI	1/C20H37NO14/c1-7-12(26)15(29)16(30)19(33-7)32-6-20(3,17(31)9(25)4-22)35-18-11(21-8(2)24)14(28)13(27)10(5-23)34-18/h7,9-19,22-23,25-31H,4-6H2,1-3H3,(H,21,24)/f/h21H
InChI_3D	1S/C20H37NO14/c1-7-12(26)15(29)16(30)19(33-7)32-6-20(3,17(31)9(25)4-22)35-18-11(21-8(2)24)14(28)13(27)10(5-23)34-18/h7,9-19,22-23,25-31H,4-6H2,1-3H3,(H,21,24)/t7-,9+,10+,11+,12+,13-,14+,15+,16-,17-,18+,19+,20+/m0/s1
AuxInfo	1/1/N:13,12,14,16,15,17,8,1,18,9,2,6,5,3,4,7,19,10,11,20,21,31,30,22,32,28,27,25,26,29,33,34,23,24,35/F:m/rA:72cCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s3;s4;s4;s6;s5;s2;s7;s1;s8;;s9;;;s16;s18;s14s17s19;s1s2;d1;s8s11;s9s10;s3;s4;s5;s6;s7;s15;s16;s18;s19;s11s17;s10s20;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s21;s25;s26;s27;s28;s29;s30;s31;s32;s33;/rC:-.8186,-1.9129,0;-.8675,.4975,0;;-8.2633,.4828,0;.8675,.4975,0;-8.2721,1.4828,0;-7.3957,-.0146,0;-7.4045,1.9905,0;.8675,1.5027,0;-.8675,1.5027,0;-6.5282,.4931,0;-1.1588,-2.8533,0;-6.7693,2.7628,0;-3.3992,.0354,0;1.4725,3.1448,0;-4.1015,3.9732,0;-4.5592,.8443,0;-3.9259,2.9888,0;-3.7504,2.0043,0;-3.5748,1.0198,0;-1.4629,-1.1481,0;.1659,-1.7374,0;-6.5282,1.4982,0;0,2.0104,0;1.1236,-1.3417,0;-8.8537,-1.1646,0;2.5912,.7997,0;-9.993,1.1654,0;-6.2642,-1.3497,0;1.8182,4.0831,0;-4.2771,4.9577,0;-4.9104,2.8132,0;-2.7659,2.1799,0;-5.5437,.6687,0;-2.5903,1.1954,0;-1.36,.5838,0;-.321,-.3833,0;-8.7563,.5662,0;1.0376,.0273,0;-8.4463,1.9514,0;-7.7156,-.3989,0;-7.7289,2.371,0;1.3597,1.4149,0;-1.0404,1.9719,0;-6.3553,.0239,0;-.6886,-3.0234,0;-1.629,-2.6832,0;-1.3289,-3.3234,0;-7.1555,3.0804,0;-6.3831,2.4452,0;-6.4517,3.149,0;-2.907,.1232,0;-3.8914,-.0524,0;-3.3114,-.4569,0;1.0033,3.3177,0;1.9417,2.9719,0;-4.5938,3.8854,0;-3.6093,4.061,0;-4.4714,.352,0;-4.647,1.3365,0;-3.4337,3.0766,0;-4.2426,1.9165,0;-1.9551,-1.2359,0;1.6161,-1.2553,0;-9.3456,-1.2539,0;2.9122,.4164,0;-10.3174,1.5459,0;-6.4329,-1.8203,0;1.4983,4.4674,0;-4.7473,5.1278,0;-5.2326,3.1956,0;-2.5958,2.6501,0;
Duplicates	ChEBI185328
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185328.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185328.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185328.sdf