CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04194 (4501)

Formula C₂₄H₄₁N₃O₁₆

MW 627.6

InChIKey WZZVUHWLNMNWLW-PLJOYGPPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 43

Number_Rings 3

Number_Bonds 86

Rotat_Bonds 21

Unbranched_Chain 2

Chiral_Centers 15

ONatoms 19

HB_Donor 11

HB_Acceptor 11

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 16

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 19

Lipinski_Violations 3

XLogP3 0

XLogP -7.46

logP -5.9689

PSA 295.29

MR 134.865

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -690.0748

PM7_Total_Energy_ev -8785.13953

PM7_Electronic_Energy_ev -91403.35229

PM7_Dipole_Debye 4.24109

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.55

PM7_LUMO_Energy_ev 0.128

PM7_COSMO_Area_square_ang 564.24

PM7_COSMO_Volue_cubic_ang 706.28

PM7_Electron_Affinity_ev -0.128

PM7_Ionization_Energy_ev 9.55

PM7_Energy_Gap_ev 9.678

PM7_Global_Hardness_ev 4.839

PM7_Global_Softness_ev 0.20665426741062204

PM7_Chemical_Potential_ev -4.711

PM7_Electronigativity_ev 4.711

PM7_Back_Donation_Energy_ev -1.20975

PM7_Electrophilicity_ev 2.2931929117586276

OPENEYE_Name ~{N}-[(2~{R},3~{R},4~{R},5~{S},6~{R})-5-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-5-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)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)OC3C(C(C(C(O3)CO)O)O)NC(=O)C)O)NC(=O)C)O

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

InChI 1/C24H41N3O16/c1-7(31)25-13-18(36)20(11(5-29)39-22(13)38)42-24-15(27-9(3)33)19(37)21(12(6-30)41-24)43-23-14(26-8(2)32)17(35)16(34)10(4-28)40-23/h10-24,28-30,34-38H,4-6H2,1-3H3,(H,25,31)(H,26,32)(H,27,33)/f/h25-27H

InChI_3D 1S/C24H41N3O16/c1-7(31)25-13-18(36)20(11(5-29)39-22(13)38)42-24-15(27-9(3)33)19(37)21(12(6-30)41-24)43-23-14(26-8(2)32)17(35)16(34)10(4-28)40-23/h10-24,28-30,34-38H,4-6H2,1-3H3,(H,25,31)(H,26,32)(H,27,33)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+,24+/m1/s1

AuxInfo 1/1/N:19,20,21,22,23,24,1,2,3,13,14,15,4,5,6,10,8,7,9,11,12,16,17,18,25,26,27,39,40,41,28,29,30,37,35,34,36,38,32,31,33,42,43/F:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s5;s6;s8;s7;s9;s10;s11;s12;s4;s5;s6;s1;s2;s3;s13;s14;s15;s1s4;s2s5;s3s6;d1;d2;d3;s13s17;s14s16;s15s18;s7;s8;s9;s10;s16;s22;s23;s24;s11s18;s12s17;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s34;s35;s36;s37;s38;s39;s40;s41;/rC:-2.4473,-1.3237,0;8.0475,-2.9889,0;2.8763,-2.5729,0;-.8675,.4975,0;8.0128,-.5783,0;2.8345,-.1623,0;;8.8773,-1.0808,0;3.7005,-.6623,0;9.7477,-.5884,0;.8675,.4975,0;4.5695,-.1674,0;9.7536,.4167,0;.8675,1.5027,0;4.5724,.8378,0;-.8675,1.5027,0;8.0187,.4269,0;2.8375,.8429,0;-3.0916,-.5589,0;7.7018,-3.9273,0;2.5334,-3.5122,0;10.3683,2.0553,0;1.4725,3.1448,0;5.1823,2.4781,0;-1.4629,-1.1481,0;7.4078,-2.2204,0;2.2343,-1.8062,0;-2.7875,-2.264,0;9.033,-2.8192,0;3.8613,-2.4002,0;8.8891,.9295,0;0,2.0104,0;3.7064,1.348,0;.642,-.7667,0;9.993,-2.4291,0;4.8202,-2.0073,0;11.4732,-.2964,0;-2.5903,1.1954,0;10.7195,2.9915,0;1.8182,4.0831,0;5.5307,3.4154,0;1.8525,.6702,0;6.2941,.1298,0;-1.36,.5838,0;7.5208,-.489,0;2.3423,-.0745,0;-.321,-.3833,0;8.5541,-1.4623,0;3.3784,-1.0447,0;9.9151,-1.0596,0;1.0376,.0273,0;4.7382,-.6381,0;10.2453,.3261,0;1.3597,1.4149,0;5.0644,.7486,0;-1.0404,1.9719,0;7.8486,.8971,0;2.666,1.3126,0;-3.474,-.881,0;-2.7092,-.2367,0;-3.4137,-.1765,0;8.171,-4.1001,0;7.2327,-3.7544,0;7.529,-4.3964,0;3.0031,-3.6837,0;2.0637,-3.3407,0;2.3619,-3.9819,0;9.9001,2.2309,0;10.8364,1.8796,0;1.0033,3.3177,0;1.9417,2.9719,0;4.7136,2.6523,0;5.6509,2.3039,0;-1.1407,-1.5305,0;6.915,-2.3052,0;1.7418,-1.8925,0;.4706,-1.2363,0;10.486,-2.3456,0;5.3129,-1.9224,0;11.792,-.6816,0;-2.9125,1.5778,0;10.4019,3.3777,0;1.4983,4.4674,0;5.212,3.8007,0;

Duplicates DB04194

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04194.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04194.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04194.sdf

Formula	C₂₄H₄₁N₃O₁₆
MW	627.6
InChIKey	WZZVUHWLNMNWLW-PLJOYGPPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	43
Number_Rings	3
Number_Bonds	86
Rotat_Bonds	21
Unbranched_Chain	2
Chiral_Centers	15
ONatoms	19
HB_Donor	11
HB_Acceptor	11
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	16
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	19
Lipinski_Violations	3
XLogP3	0
XLogP	-7.46
logP	-5.9689
PSA	295.29
MR	134.865
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-690.0748
PM7_Total_Energy_ev	-8785.13953
PM7_Electronic_Energy_ev	-91403.35229
PM7_Dipole_Debye	4.24109
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.55
PM7_LUMO_Energy_ev	0.128
PM7_COSMO_Area_square_ang	564.24
PM7_COSMO_Volue_cubic_ang	706.28
PM7_Electron_Affinity_ev	-0.128
PM7_Ionization_Energy_ev	9.55
PM7_Energy_Gap_ev	9.678
PM7_Global_Hardness_ev	4.839
PM7_Global_Softness_ev	0.20665426741062204
PM7_Chemical_Potential_ev	-4.711
PM7_Electronigativity_ev	4.711
PM7_Back_Donation_Energy_ev	-1.20975
PM7_Electrophilicity_ev	2.2931929117586276
OPENEYE_Name	~{N}-[(2~{R},3~{R},4~{R},5~{S},6~{R})-5-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-5-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)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)OC3C(C(C(C(O3)CO)O)O)NC(=O)C)O)NC(=O)C)O
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)NC(=O)C)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O)NC(=O)C
InChI	1/C24H41N3O16/c1-7(31)25-13-18(36)20(11(5-29)39-22(13)38)42-24-15(27-9(3)33)19(37)21(12(6-30)41-24)43-23-14(26-8(2)32)17(35)16(34)10(4-28)40-23/h10-24,28-30,34-38H,4-6H2,1-3H3,(H,25,31)(H,26,32)(H,27,33)/f/h25-27H
InChI_3D	1S/C24H41N3O16/c1-7(31)25-13-18(36)20(11(5-29)39-22(13)38)42-24-15(27-9(3)33)19(37)21(12(6-30)41-24)43-23-14(26-8(2)32)17(35)16(34)10(4-28)40-23/h10-24,28-30,34-38H,4-6H2,1-3H3,(H,25,31)(H,26,32)(H,27,33)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+,24+/m1/s1
AuxInfo	1/1/N:19,20,21,22,23,24,1,2,3,13,14,15,4,5,6,10,8,7,9,11,12,16,17,18,25,26,27,39,40,41,28,29,30,37,35,34,36,38,32,31,33,42,43/F:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s5;s6;s8;s7;s9;s10;s11;s12;s4;s5;s6;s1;s2;s3;s13;s14;s15;s1s4;s2s5;s3s6;d1;d2;d3;s13s17;s14s16;s15s18;s7;s8;s9;s10;s16;s22;s23;s24;s11s18;s12s17;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s34;s35;s36;s37;s38;s39;s40;s41;/rC:-2.4473,-1.3237,0;8.0475,-2.9889,0;2.8763,-2.5729,0;-.8675,.4975,0;8.0128,-.5783,0;2.8345,-.1623,0;;8.8773,-1.0808,0;3.7005,-.6623,0;9.7477,-.5884,0;.8675,.4975,0;4.5695,-.1674,0;9.7536,.4167,0;.8675,1.5027,0;4.5724,.8378,0;-.8675,1.5027,0;8.0187,.4269,0;2.8375,.8429,0;-3.0916,-.5589,0;7.7018,-3.9273,0;2.5334,-3.5122,0;10.3683,2.0553,0;1.4725,3.1448,0;5.1823,2.4781,0;-1.4629,-1.1481,0;7.4078,-2.2204,0;2.2343,-1.8062,0;-2.7875,-2.264,0;9.033,-2.8192,0;3.8613,-2.4002,0;8.8891,.9295,0;0,2.0104,0;3.7064,1.348,0;.642,-.7667,0;9.993,-2.4291,0;4.8202,-2.0073,0;11.4732,-.2964,0;-2.5903,1.1954,0;10.7195,2.9915,0;1.8182,4.0831,0;5.5307,3.4154,0;1.8525,.6702,0;6.2941,.1298,0;-1.36,.5838,0;7.5208,-.489,0;2.3423,-.0745,0;-.321,-.3833,0;8.5541,-1.4623,0;3.3784,-1.0447,0;9.9151,-1.0596,0;1.0376,.0273,0;4.7382,-.6381,0;10.2453,.3261,0;1.3597,1.4149,0;5.0644,.7486,0;-1.0404,1.9719,0;7.8486,.8971,0;2.666,1.3126,0;-3.474,-.881,0;-2.7092,-.2367,0;-3.4137,-.1765,0;8.171,-4.1001,0;7.2327,-3.7544,0;7.529,-4.3964,0;3.0031,-3.6837,0;2.0637,-3.3407,0;2.3619,-3.9819,0;9.9001,2.2309,0;10.8364,1.8796,0;1.0033,3.3177,0;1.9417,2.9719,0;4.7136,2.6523,0;5.6509,2.3039,0;-1.1407,-1.5305,0;6.915,-2.3052,0;1.7418,-1.8925,0;.4706,-1.2363,0;10.486,-2.3456,0;5.3129,-1.9224,0;11.792,-.6816,0;-2.9125,1.5778,0;10.4019,3.3777,0;1.4983,4.4674,0;5.212,3.8007,0;
Duplicates	DB04194
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04194.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04194.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04194.sdf