CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04678 (4997)

Formula C₂₀H₃₅NO₁₅

MW 529.49

InChIKey PHTAQVMXYWFMHF-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 73

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 15

ONatoms 16

HB_Donor 10

HB_Acceptor 10

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 15

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -5.43

logP -6.0107

PSA 257.32

MR 110.795

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -652.44322

PM7_Total_Energy_ev -7544.80854

PM7_Electronic_Energy_ev -73538.27411

PM7_Dipole_Debye 6.69177

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.159

PM7_LUMO_Energy_ev 0.604

PM7_COSMO_Area_square_ang 453.56

PM7_COSMO_Volue_cubic_ang 582.59

PM7_Electron_Affinity_ev -0.604

PM7_Ionization_Energy_ev 10.159

PM7_Energy_Gap_ev 10.763

PM7_Global_Hardness_ev 5.3815

PM7_Global_Softness_ev 0.185821796896776

PM7_Chemical_Potential_ev -4.7775

PM7_Electronigativity_ev 4.7775

PM7_Back_Donation_Energy_ev -1.345375

PM7_Electrophilicity_ev 2.1206453823283473

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

SMILES C(=O)(C)NC1C(C(C(OC1O)CO)OC2C(C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)C)O)O)O)O

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

InChI 1/C20H35NO15/c1-5-10(25)13(28)15(30)19(32-5)36-17-14(29)11(26)7(3-22)34-20(17)35-16-8(4-23)33-18(31)9(12(16)27)21-6(2)24/h5,7-20,22-23,25-31H,3-4H2,1-2H3,(H,21,24)/f/h21H

InChI_3D 1S/C20H35NO15/c1-5-10(25)13(28)15(30)19(32-5)36-17-14(29)11(26)7(3-22)34-20(17)35-16-8(4-23)33-18(31)9(12(16)27)21-6(2)24/h5,7-20,22-23,25-31H,3-4H2,1-2H3,(H,21,24)/t5-,7+,8+,9+,10+,11-,12+,13+,14-,15-,16+,17+,18+,19-,20-/m0/s1

AuxInfo 1/1/N:18,17,19,20,11,1,12,13,2,6,7,3,4,5,9,8,10,14,15,16,21,33,34,22,29,30,26,27,28,31,32,23,25,24,35,36/F:m/rA:71cCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s4;s5;s3;s4;s5;s6;s7;s8;s2;s9;s10;s1;s11;s12;s13;s1s2;d1;s11s15;s12s16;s13s14;s3;s4;s5;s6;s7;s9;s14;s19;s20;s8s16;s10s15;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s26;s27;s28;s29;s30;s31;s32;s33;s34;/rC:-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;.8675,.4975,0;3.2216,-1.8486,0;4.5652,.793,0;5.1941,-2.2093,0;3.8858,2.6796,0;.8675,1.5027,0;-.8675,1.5027,0;3.8738,-1.0837,0;3.5762,.9724,0;-3.0916,-.5589,0;6.066,-1.7196,0;4.4956,4.3199,0;1.4725,3.1448,0;-1.4629,-1.1481,0;-2.7875,-2.264,0;4.8633,-1.2602,0;3.2315,1.9166,0;0,2.0104,0;.642,-.7667,0;1.8335,-3.082,0;6.3292,.2128,0;3.9273,-4.6128,0;6.6003,2.7923,0;2.5842,-1.0781,0;-2.5903,1.1954,0;4.8441,5.2572,0;1.8182,4.0831,0;2.5912,.7997,0;4.2195,-.1453,0;-1.36,.5838,0;-.321,-.3833,0;3.5546,-3.29,0;5.6441,1.8052,0;4.9727,-3.2281,0;4.8778,3.0001,0;1.0376,.0273,0;2.7872,-2.096,0;4.9975,.5417,0;5.5117,-2.5955,0;3.455,2.9334,0;1.3597,1.4149,0;-1.0404,1.9719,0;3.4423,-.8311,0;3.5747,.4724,0;-3.474,-.881,0;-2.7092,-.2367,0;-3.4137,-.1765,0;5.8211,-1.2836,0;6.3108,-2.1555,0;6.5019,-1.4747,0;4.9643,4.1456,0;4.027,4.4941,0;1.0033,3.3177,0;1.9417,2.9719,0;-1.1407,-1.5305,0;.4706,-1.2363,0;1.6593,-3.5506,0;6.8219,.2977,0;4.2449,-4.9989,0;6.7746,3.2609,0;2.0912,-1.1616,0;-2.9125,1.5778,0;5.3371,5.3406,0;1.4983,4.4674,0;

Duplicates DB04678

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04678.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04678.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04678.sdf

Formula	C₂₀H₃₅NO₁₅
MW	529.49
InChIKey	PHTAQVMXYWFMHF-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	73
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	15
ONatoms	16
HB_Donor	10
HB_Acceptor	10
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	15
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-5.43
logP	-6.0107
PSA	257.32
MR	110.795
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-652.44322
PM7_Total_Energy_ev	-7544.80854
PM7_Electronic_Energy_ev	-73538.27411
PM7_Dipole_Debye	6.69177
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.159
PM7_LUMO_Energy_ev	0.604
PM7_COSMO_Area_square_ang	453.56
PM7_COSMO_Volue_cubic_ang	582.59
PM7_Electron_Affinity_ev	-0.604
PM7_Ionization_Energy_ev	10.159
PM7_Energy_Gap_ev	10.763
PM7_Global_Hardness_ev	5.3815
PM7_Global_Softness_ev	0.185821796896776
PM7_Chemical_Potential_ev	-4.7775
PM7_Electronigativity_ev	4.7775
PM7_Back_Donation_Energy_ev	-1.345375
PM7_Electrophilicity_ev	2.1206453823283473
OPENEYE_Name	~{N}-[(2~{R},3~{R},4~{R},5~{S},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-2,4-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide
SMILES	C(=O)(C)NC1C(C(C(OC1O)CO)OC2C(C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)C)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O)O)O)O)NC(=O)C
InChI	1/C20H35NO15/c1-5-10(25)13(28)15(30)19(32-5)36-17-14(29)11(26)7(3-22)34-20(17)35-16-8(4-23)33-18(31)9(12(16)27)21-6(2)24/h5,7-20,22-23,25-31H,3-4H2,1-2H3,(H,21,24)/f/h21H
InChI_3D	1S/C20H35NO15/c1-5-10(25)13(28)15(30)19(32-5)36-17-14(29)11(26)7(3-22)34-20(17)35-16-8(4-23)33-18(31)9(12(16)27)21-6(2)24/h5,7-20,22-23,25-31H,3-4H2,1-2H3,(H,21,24)/t5-,7+,8+,9+,10+,11-,12+,13+,14-,15-,16+,17+,18+,19-,20-/m0/s1
AuxInfo	1/1/N:18,17,19,20,11,1,12,13,2,6,7,3,4,5,9,8,10,14,15,16,21,33,34,22,29,30,26,27,28,31,32,23,25,24,35,36/F:m/rA:71cCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s4;s5;s3;s4;s5;s6;s7;s8;s2;s9;s10;s1;s11;s12;s13;s1s2;d1;s11s15;s12s16;s13s14;s3;s4;s5;s6;s7;s9;s14;s19;s20;s8s16;s10s15;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s26;s27;s28;s29;s30;s31;s32;s33;s34;/rC:-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;.8675,.4975,0;3.2216,-1.8486,0;4.5652,.793,0;5.1941,-2.2093,0;3.8858,2.6796,0;.8675,1.5027,0;-.8675,1.5027,0;3.8738,-1.0837,0;3.5762,.9724,0;-3.0916,-.5589,0;6.066,-1.7196,0;4.4956,4.3199,0;1.4725,3.1448,0;-1.4629,-1.1481,0;-2.7875,-2.264,0;4.8633,-1.2602,0;3.2315,1.9166,0;0,2.0104,0;.642,-.7667,0;1.8335,-3.082,0;6.3292,.2128,0;3.9273,-4.6128,0;6.6003,2.7923,0;2.5842,-1.0781,0;-2.5903,1.1954,0;4.8441,5.2572,0;1.8182,4.0831,0;2.5912,.7997,0;4.2195,-.1453,0;-1.36,.5838,0;-.321,-.3833,0;3.5546,-3.29,0;5.6441,1.8052,0;4.9727,-3.2281,0;4.8778,3.0001,0;1.0376,.0273,0;2.7872,-2.096,0;4.9975,.5417,0;5.5117,-2.5955,0;3.455,2.9334,0;1.3597,1.4149,0;-1.0404,1.9719,0;3.4423,-.8311,0;3.5747,.4724,0;-3.474,-.881,0;-2.7092,-.2367,0;-3.4137,-.1765,0;5.8211,-1.2836,0;6.3108,-2.1555,0;6.5019,-1.4747,0;4.9643,4.1456,0;4.027,4.4941,0;1.0033,3.3177,0;1.9417,2.9719,0;-1.1407,-1.5305,0;.4706,-1.2363,0;1.6593,-3.5506,0;6.8219,.2977,0;4.2449,-4.9989,0;6.7746,3.2609,0;2.0912,-1.1616,0;-2.9125,1.5778,0;5.3371,5.3406,0;1.4983,4.4674,0;
Duplicates	DB04678
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04678.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04678.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04678.sdf