CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13540_p0 (11297)

Formula C₂₂H₄₃N₅O₁₂

MW 569.61

InChIKey UDIIBEDMEYAVNG-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 39

Number_Rings 3

Number_Bonds 84

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 15

ONatoms 17

HB_Donor 12

HB_Acceptor 8

OpenEye_HB_Donors 15

OpenEye_HB_Acceptors 16

Lipinski_HB_Donors 12

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP -6.73

logP -4.6417

PSA 297.72

MR 127.962

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -517.01367

PM7_Total_Energy_ev -7757.43452

PM7_Electronic_Energy_ev -80819.4022

PM7_Dipole_Debye 5.60132

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.447

PM7_LUMO_Energy_ev 0.434

PM7_COSMO_Area_square_ang 514.04

PM7_COSMO_Volue_cubic_ang 660.68

PM7_Electron_Affinity_ev -0.434

PM7_Ionization_Energy_ev 9.447

PM7_Energy_Gap_ev 9.881

PM7_Global_Hardness_ev 4.9405

PM7_Global_Softness_ev 0.2024086630907803

PM7_Chemical_Potential_ev -4.5065

PM7_Electronigativity_ev 4.5065

PM7_Back_Donation_Energy_ev -1.235125

PM7_Electrophilicity_ev 2.0553124430725633

OPENEYE_Name (2~{S})-3-amino-~{N}-[(1~{R},2~{S},3~{S},4~{R},5~{S})-5-amino-4-[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(aminomethyl)-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-2-[(2~{R},3~{R},4~{R},5~{R})-3,5-dihydroxy-5-methyl-4-(methylamino)tetrahydropyran-2-yl]oxy-3-hydroxy-cyclohexyl]-2-hydroxy-propanamide

SMILES C(=O)(C(CN)O)NC1CC(C(C(C1OC2C(C(C(CO2)(C)O)NC)O)O)OC3C(C(C(C(O3)CN)O)O)O)N

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

InChI 1/C22H43N5O12/c1-22(35)6-36-20(15(33)18(22)26-2)39-17-8(27-19(34)9(28)4-23)3-7(25)16(14(17)32)38-21-13(31)12(30)11(29)10(5-24)37-21/h7-18,20-21,26,28-33,35H,3-6,23-25H2,1-2H3,(H,27,34)/f/h27H

InChI_3D 1S/C22H43N5O12/c1-22(35)6-36-20(15(33)18(22)26-2)39-17-8(27-19(34)9(28)4-23)3-7(25)16(14(17)32)38-21-13(31)12(30)11(29)10(5-24)37-21/h7-18,20-21,26,28-33,35H,3-6,23-25H2,1-2H3,(H,27,34)/t7-,8+,9-,10+,11+,12-,13+,14-,15+,16+,17-,18+,20+,21+,22-/m0/s1

AuxInfo 1/1/N:18,19,2,21,20,3,4,5,22,14,12,11,13,10,9,7,8,6,1,15,16,17,25,24,23,27,26,37,34,33,35,32,31,28,36,29,30,38,39/F:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;;s4;s5;s6;s7s8;;s11;s11;s12;s9;s13;s3s6;s17;;s14;;s1s21;s4;s20;s21;s1s5;s6s19;d1;s3s15;s14s16;s9;s10;s11;s12;s13;s17;s22;s7s16;s8s15;s2;s2;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s23;s23;s24;s24;s25;s25;s26;s27;s31;s32;s33;s34;s35;s36;s37;/rC:-4.8715,-1.3238,0;-6.0482,.8778,0;.8675,1.5027,0;-6.057,1.8778,0;-5.1807,.3804,0;;-5.1895,2.3856,0;-4.3131,.8882,0;-.8675,.4975,0;-4.3131,1.8933,0;-7.859,5.9705,0;-7.0004,6.4832,0;-7.8501,4.9705,0;-6.124,5.9909,0;-.8675,1.5027,0;-6.9737,4.4782,0;.8675,.4975,0;2.5912,.7997,0;.7807,-2.281,0;-4.396,5.7142,0;-6.8394,-1.6808,0;-5.8554,-1.5023,0;-7.778,1.5605,0;-3.4086,5.556,0;-7.8233,-1.8593,0;-4.5341,-.3824,0;1.1236,-1.3417,0;-4.2249,-2.0867,0;0,2.0104,0;-6.1062,4.9859,0;-1.4629,-1.1481,0;-3.7275,3.5424,0;-9.579,5.648,0;-8.1435,7.8082,0;-8.4307,3.3197,0;1.2077,-.4429,0;-5.6769,-2.4863,0;-6.3249,3.7172,0;-2.5903,1.1954,0;-6.2169,.4072,0;-6.5412,.9613,0;1.0404,1.9719,0;1.3597,1.4149,0;-6.2313,2.3465,0;-5.5005,-.0039,0;-.321,-.3833,0;-4.8719,2.7717,0;-4.1403,.419,0;-1.36,.5838,0;-3.8204,1.8084,0;-8.036,6.4381,0;-6.6839,6.8703,0;-8.3433,5.0525,0;-5.9594,6.4631,0;-1.0404,1.9719,0;-7.2913,4.092,0;2.6776,.3072,0;2.5049,1.2922,0;3.0837,.8861,0;.311,-2.1096,0;1.2503,-2.4525,0;.6092,-2.7507,0;-4.475,5.2205,0;-4.3169,6.2079,0;-6.7501,-2.1728,0;-6.9286,-1.1888,0;-5.9447,-1.0103,0;-8.1024,1.9409,0;-7.9453,1.0893,0;-3.2302,5.0889,0;-3.0932,5.9441,0;-7.992,-2.33,0;-8.1466,-1.4779,0;-4.0421,-.2932,0;1.6161,-1.2553,0;-1.9551,-1.2359,0;-3.2358,3.6331,0;-9.9045,6.0275,0;-7.979,8.2803,0;-8.9222,3.2275,0;1.6999,-.5306,0;-5.2062,-2.6549,0;

Duplicates DB13540_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13540_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13540_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13540_p0.sdf

Formula	C₂₂H₄₃N₅O₁₂
MW	569.61
InChIKey	UDIIBEDMEYAVNG-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	39
Number_Rings	3
Number_Bonds	84
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	15
ONatoms	17
HB_Donor	12
HB_Acceptor	8
OpenEye_HB_Donors	15
OpenEye_HB_Acceptors	16
Lipinski_HB_Donors	12
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	-6.73
logP	-4.6417
PSA	297.72
MR	127.962
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-517.01367
PM7_Total_Energy_ev	-7757.43452
PM7_Electronic_Energy_ev	-80819.4022
PM7_Dipole_Debye	5.60132
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.447
PM7_LUMO_Energy_ev	0.434
PM7_COSMO_Area_square_ang	514.04
PM7_COSMO_Volue_cubic_ang	660.68
PM7_Electron_Affinity_ev	-0.434
PM7_Ionization_Energy_ev	9.447
PM7_Energy_Gap_ev	9.881
PM7_Global_Hardness_ev	4.9405
PM7_Global_Softness_ev	0.2024086630907803
PM7_Chemical_Potential_ev	-4.5065
PM7_Electronigativity_ev	4.5065
PM7_Back_Donation_Energy_ev	-1.235125
PM7_Electrophilicity_ev	2.0553124430725633
OPENEYE_Name	(2~{S})-3-amino-~{N}-[(1~{R},2~{S},3~{S},4~{R},5~{S})-5-amino-4-[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(aminomethyl)-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-2-[(2~{R},3~{R},4~{R},5~{R})-3,5-dihydroxy-5-methyl-4-(methylamino)tetrahydropyran-2-yl]oxy-3-hydroxy-cyclohexyl]-2-hydroxy-propanamide
SMILES	C(=O)(C(CN)O)NC1CC(C(C(C1OC2C(C(C(CO2)(C)O)NC)O)O)OC3C(C(C(C(O3)CN)O)O)O)N
Canonical_SMILES	NC[C@@H](C(=O)N[C@@H]1C[C@H](N)[C@H]([C@@H]([C@H]1O[C@H]1OC[C@]([C@@H]([C@H]1O)NC)(C)O)O)O[C@H]1O[C@H](CN)[C@H]([C@@H]([C@H]1O)O)O)O
InChI	1/C22H43N5O12/c1-22(35)6-36-20(15(33)18(22)26-2)39-17-8(27-19(34)9(28)4-23)3-7(25)16(14(17)32)38-21-13(31)12(30)11(29)10(5-24)37-21/h7-18,20-21,26,28-33,35H,3-6,23-25H2,1-2H3,(H,27,34)/f/h27H
InChI_3D	1S/C22H43N5O12/c1-22(35)6-36-20(15(33)18(22)26-2)39-17-8(27-19(34)9(28)4-23)3-7(25)16(14(17)32)38-21-13(31)12(30)11(29)10(5-24)37-21/h7-18,20-21,26,28-33,35H,3-6,23-25H2,1-2H3,(H,27,34)/t7-,8+,9-,10+,11+,12-,13+,14-,15+,16+,17-,18+,20+,21+,22-/m0/s1
AuxInfo	1/1/N:18,19,2,21,20,3,4,5,22,14,12,11,13,10,9,7,8,6,1,15,16,17,25,24,23,27,26,37,34,33,35,32,31,28,36,29,30,38,39/F:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;;s4;s5;s6;s7s8;;s11;s11;s12;s9;s13;s3s6;s17;;s14;;s1s21;s4;s20;s21;s1s5;s6s19;d1;s3s15;s14s16;s9;s10;s11;s12;s13;s17;s22;s7s16;s8s15;s2;s2;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s23;s23;s24;s24;s25;s25;s26;s27;s31;s32;s33;s34;s35;s36;s37;/rC:-4.8715,-1.3238,0;-6.0482,.8778,0;.8675,1.5027,0;-6.057,1.8778,0;-5.1807,.3804,0;;-5.1895,2.3856,0;-4.3131,.8882,0;-.8675,.4975,0;-4.3131,1.8933,0;-7.859,5.9705,0;-7.0004,6.4832,0;-7.8501,4.9705,0;-6.124,5.9909,0;-.8675,1.5027,0;-6.9737,4.4782,0;.8675,.4975,0;2.5912,.7997,0;.7807,-2.281,0;-4.396,5.7142,0;-6.8394,-1.6808,0;-5.8554,-1.5023,0;-7.778,1.5605,0;-3.4086,5.556,0;-7.8233,-1.8593,0;-4.5341,-.3824,0;1.1236,-1.3417,0;-4.2249,-2.0867,0;0,2.0104,0;-6.1062,4.9859,0;-1.4629,-1.1481,0;-3.7275,3.5424,0;-9.579,5.648,0;-8.1435,7.8082,0;-8.4307,3.3197,0;1.2077,-.4429,0;-5.6769,-2.4863,0;-6.3249,3.7172,0;-2.5903,1.1954,0;-6.2169,.4072,0;-6.5412,.9613,0;1.0404,1.9719,0;1.3597,1.4149,0;-6.2313,2.3465,0;-5.5005,-.0039,0;-.321,-.3833,0;-4.8719,2.7717,0;-4.1403,.419,0;-1.36,.5838,0;-3.8204,1.8084,0;-8.036,6.4381,0;-6.6839,6.8703,0;-8.3433,5.0525,0;-5.9594,6.4631,0;-1.0404,1.9719,0;-7.2913,4.092,0;2.6776,.3072,0;2.5049,1.2922,0;3.0837,.8861,0;.311,-2.1096,0;1.2503,-2.4525,0;.6092,-2.7507,0;-4.475,5.2205,0;-4.3169,6.2079,0;-6.7501,-2.1728,0;-6.9286,-1.1888,0;-5.9447,-1.0103,0;-8.1024,1.9409,0;-7.9453,1.0893,0;-3.2302,5.0889,0;-3.0932,5.9441,0;-7.992,-2.33,0;-8.1466,-1.4779,0;-4.0421,-.2932,0;1.6161,-1.2553,0;-1.9551,-1.2359,0;-3.2358,3.6331,0;-9.9045,6.0275,0;-7.979,8.2803,0;-8.9222,3.2275,0;1.6999,-.5306,0;-5.2062,-2.6549,0;
Duplicates	DB13540_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13540_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13540_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13540_p0.sdf