CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189368 (2531430)

Formula C₃₄H₆₀N₂O₂₁

MW 832.85

InChIKey RQNJTYZWJVRKEN-QQYWGXKINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 117

Number_Heavy_Atoms 57

Number_Rings 4

Number_Bonds 120

Rotat_Bonds 31

Unbranched_Chain 7

Chiral_Centers 20

ONatoms 23

HB_Donor 13

HB_Acceptor 13

OpenEye_HB_Donors 13

OpenEye_HB_Acceptors 21

Lipinski_HB_Donors 13

Lipinski_HB_Acceptors 23

Lipinski_Violations 3

XLogP3 0

XLogP -4.98

logP -6.0748

PSA 354.57

MR 184.559

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -914.0335

PM7_Total_Energy_ev -11559.82951

PM7_Electronic_Energy_ev -135849.70206

PM7_Dipole_Debye 3.34629

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.467

PM7_LUMO_Energy_ev 0.386

PM7_COSMO_Area_square_ang 772.86

PM7_COSMO_Volue_cubic_ang 957.89

PM7_Electron_Affinity_ev -0.386

PM7_Ionization_Energy_ev 9.467

PM7_Energy_Gap_ev 9.853

PM7_Global_Hardness_ev 4.9265

PM7_Global_Softness_ev 0.20298386278290875

PM7_Chemical_Potential_ev -4.5405

PM7_Electronigativity_ev 4.5405

PM7_Back_Donation_Energy_ev -1.231625

PM7_Electrophilicity_ev 2.0923718918096013

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

SMILES C(=O)(C)NC1C(C(C(OC1OCCCCCC)CO)OC2C(C(C(C(O2)CO)O)OC3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)O)O)O)NC(=O)C)O)O

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

InChI 1/C34H60N2O21/c1-4-5-6-7-8-50-31-19(35-13(2)41)24(46)28(18(12-40)54-31)55-34-27(49)30(23(45)17(11-39)53-34)57-32-20(36-14(3)42)29(22(44)16(10-38)51-32)56-33-26(48)25(47)21(43)15(9-37)52-33/h15-34,37-40,43-49H,4-12H2,1-3H3,(H,35,41)(H,36,42)/f/h35-36H

InChI_3D 1S/C34H60N2O21/c1-4-5-6-7-8-50-31-19(35-13(2)41)24(46)28(18(12-40)54-31)55-34-27(49)30(23(45)17(11-39)53-34)57-32-20(36-14(3)42)29(22(44)16(10-38)51-32)56-33-26(48)25(47)21(43)15(9-37)52-33/h15-34,37-40,43-49H,4-12H2,1-3H3,(H,35,41)(H,36,42)/t15-,16-,17-,18-,19-,20-,21+,22-,23+,24-,25+,26-,27-,28-,29-,30+,31-,32+,33+,34+/m1/s1

AuxInfo 1/1/N:25,23,24,30,31,32,33,34,27,26,28,29,1,2,16,15,17,18,3,4,10,9,11,5,7,13,14,12,6,8,20,19,21,22,35,36,51,50,52,53,37,38,46,45,47,43,44,48,49,57,39,40,41,42,56,54,55/F:m/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;;s6;s7;s8;s5;s7;s8;s9;s10;s11;s12;s4;s3;s13;s14;s1;s2;;s15;s16;s17;s18;s25;s30;s31;s32;s33;s1s3;s2s4;d1;d2;s15s19;s16s21;s17s22;s18s20;s5;s7;s9;s10;s11;s13;s14;s26;s27;s28;s29;s6s21;s8s19;s12s22;s20s34;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;s53;/rC:-2.4473,-1.3237,0;9.4843,2.6036,0;-.8675,.4975,0;7.3723,3.7664,0;;8.2369,4.2689,0;12.579,5.3294,0;5.3113,.9776,0;8.2398,5.269,0;12.2442,6.2717,0;5.3172,-.0224,0;.8675,.4975,0;11.9347,4.5646,0;4.4452,1.4776,0;7.3692,5.7715,0;11.2552,6.4511,0;4.4481,-.5276,0;.8675,1.5027,0;6.5018,4.2689,0;-.8675,1.5027,0;10.9456,4.7439,0;3.5762,.9724,0;-2.7875,-2.264,0;10.1286,1.8388,0;-6.0705,3.6221,0;6.2496,7.1165,0;11.8649,8.0914,0;3.3325,-1.8759,0;1.4725,3.1448,0;-5.8949,2.6376,0;-5.7193,1.6531,0;-5.5437,.6687,0;-4.5592,.8443,0;-3.5748,1.0198,0;-1.4629,-1.1481,0;8.4999,2.428,0;-3.0916,-.5589,0;9.8245,3.544,0;6.4958,5.2741,0;10.6008,5.6881,0;3.5732,-.0327,0;0,2.0104,0;1.1236,-1.3417,0;13.6986,3.9844,0;8.8399,6.9129,0;13.9697,6.5639,0;7.0391,.2899,0;11.3297,2.9224,0;3.3177,2.8159,0;5.6098,7.885,0;12.2134,9.0287,0;2.695,-2.6463,0;1.8182,4.0831,0;9.9606,4.5712,0;5.9065,2.6233,0;2.5912,.7997,0;-2.5903,1.1954,0;-1.36,.5838,0;7.0513,3.383,0;-.321,-.3833,0;8.4084,3.7993,0;13.0134,5.5768,0;5.804,.8927,0;8.732,5.1812,0;12.2472,6.7717,0;5.49,-.4915,0;1.0376,.0273,0;12.3669,4.3133,0;4.7662,1.8609,0;7.6914,6.1539,0;10.8244,6.7049,0;4.7714,-.909,0;1.3597,1.4149,0;6.009,4.3538,0;-1.0404,1.9719,0;10.9441,4.2439,0;3.4047,1.4421,0;-3.2577,-2.0939,0;-2.3173,-2.4341,0;-2.9576,-2.7342,0;10.511,2.161,0;9.7462,1.5167,0;10.4508,1.4564,0;-6.5627,3.5343,0;-6.1583,4.1143,0;-5.5782,3.7099,0;5.8653,6.7966,0;6.6339,7.4364,0;12.3336,7.9172,0;11.3963,8.2656,0;3.7178,-2.1946,0;2.9473,-1.5571,0;1.0033,3.3177,0;1.9417,2.9719,0;-5.4026,2.7254,0;-6.3871,2.5498,0;-5.2271,1.7409,0;-6.2115,1.5653,0;-5.4559,.1764,0;-6.0359,.5809,0;-4.647,1.3365,0;-4.4714,.352,0;-3.6626,1.5121,0;-3.487,.5276,0;-1.1407,-1.5305,0;8.3298,1.9578,0;.9521,-1.8113,0;14.1913,4.0693,0;9.3323,6.9992,0;14.1439,7.0325,0;7.3623,-.0915,0;11.6496,2.5382,0;3.4877,3.2861,0;5.1171,7.8001,0;12.7064,9.1122,0;2.8693,-3.115,0;1.4983,4.4674,0;

Duplicates CHEMBL5189368

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189368.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189368.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189368.sdf

Formula	C₃₄H₆₀N₂O₂₁
MW	832.85
InChIKey	RQNJTYZWJVRKEN-QQYWGXKINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	117
Number_Heavy_Atoms	57
Number_Rings	4
Number_Bonds	120
Rotat_Bonds	31
Unbranched_Chain	7
Chiral_Centers	20
ONatoms	23
HB_Donor	13
HB_Acceptor	13
OpenEye_HB_Donors	13
OpenEye_HB_Acceptors	21
Lipinski_HB_Donors	13
Lipinski_HB_Acceptors	23
Lipinski_Violations	3
XLogP3	0
XLogP	-4.98
logP	-6.0748
PSA	354.57
MR	184.559
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-914.0335
PM7_Total_Energy_ev	-11559.82951
PM7_Electronic_Energy_ev	-135849.70206
PM7_Dipole_Debye	3.34629
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.467
PM7_LUMO_Energy_ev	0.386
PM7_COSMO_Area_square_ang	772.86
PM7_COSMO_Volue_cubic_ang	957.89
PM7_Electron_Affinity_ev	-0.386
PM7_Ionization_Energy_ev	9.467
PM7_Energy_Gap_ev	9.853
PM7_Global_Hardness_ev	4.9265
PM7_Global_Softness_ev	0.20298386278290875
PM7_Chemical_Potential_ev	-4.5405
PM7_Electronigativity_ev	4.5405
PM7_Back_Donation_Energy_ev	-1.231625
PM7_Electrophilicity_ev	2.0923718918096013
OPENEYE_Name	~{N}-[(2~{R},3~{R},4~{R},5~{S},6~{R})-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-4-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2~{R},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2-hexoxy-4-hydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide
SMILES	C(=O)(C)NC1C(C(C(OC1OCCCCCC)CO)OC2C(C(C(C(O2)CO)O)OC3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)O)O)O)NC(=O)C)O)O
Canonical_SMILES	CCCCCCO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O
InChI	1/C34H60N2O21/c1-4-5-6-7-8-50-31-19(35-13(2)41)24(46)28(18(12-40)54-31)55-34-27(49)30(23(45)17(11-39)53-34)57-32-20(36-14(3)42)29(22(44)16(10-38)51-32)56-33-26(48)25(47)21(43)15(9-37)52-33/h15-34,37-40,43-49H,4-12H2,1-3H3,(H,35,41)(H,36,42)/f/h35-36H
InChI_3D	1S/C34H60N2O21/c1-4-5-6-7-8-50-31-19(35-13(2)41)24(46)28(18(12-40)54-31)55-34-27(49)30(23(45)17(11-39)53-34)57-32-20(36-14(3)42)29(22(44)16(10-38)51-32)56-33-26(48)25(47)21(43)15(9-37)52-33/h15-34,37-40,43-49H,4-12H2,1-3H3,(H,35,41)(H,36,42)/t15-,16-,17-,18-,19-,20-,21+,22-,23+,24-,25+,26-,27-,28-,29-,30+,31-,32+,33+,34+/m1/s1
AuxInfo	1/1/N:25,23,24,30,31,32,33,34,27,26,28,29,1,2,16,15,17,18,3,4,10,9,11,5,7,13,14,12,6,8,20,19,21,22,35,36,51,50,52,53,37,38,46,45,47,43,44,48,49,57,39,40,41,42,56,54,55/F:m/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;;s6;s7;s8;s5;s7;s8;s9;s10;s11;s12;s4;s3;s13;s14;s1;s2;;s15;s16;s17;s18;s25;s30;s31;s32;s33;s1s3;s2s4;d1;d2;s15s19;s16s21;s17s22;s18s20;s5;s7;s9;s10;s11;s13;s14;s26;s27;s28;s29;s6s21;s8s19;s12s22;s20s34;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;s53;/rC:-2.4473,-1.3237,0;9.4843,2.6036,0;-.8675,.4975,0;7.3723,3.7664,0;;8.2369,4.2689,0;12.579,5.3294,0;5.3113,.9776,0;8.2398,5.269,0;12.2442,6.2717,0;5.3172,-.0224,0;.8675,.4975,0;11.9347,4.5646,0;4.4452,1.4776,0;7.3692,5.7715,0;11.2552,6.4511,0;4.4481,-.5276,0;.8675,1.5027,0;6.5018,4.2689,0;-.8675,1.5027,0;10.9456,4.7439,0;3.5762,.9724,0;-2.7875,-2.264,0;10.1286,1.8388,0;-6.0705,3.6221,0;6.2496,7.1165,0;11.8649,8.0914,0;3.3325,-1.8759,0;1.4725,3.1448,0;-5.8949,2.6376,0;-5.7193,1.6531,0;-5.5437,.6687,0;-4.5592,.8443,0;-3.5748,1.0198,0;-1.4629,-1.1481,0;8.4999,2.428,0;-3.0916,-.5589,0;9.8245,3.544,0;6.4958,5.2741,0;10.6008,5.6881,0;3.5732,-.0327,0;0,2.0104,0;1.1236,-1.3417,0;13.6986,3.9844,0;8.8399,6.9129,0;13.9697,6.5639,0;7.0391,.2899,0;11.3297,2.9224,0;3.3177,2.8159,0;5.6098,7.885,0;12.2134,9.0287,0;2.695,-2.6463,0;1.8182,4.0831,0;9.9606,4.5712,0;5.9065,2.6233,0;2.5912,.7997,0;-2.5903,1.1954,0;-1.36,.5838,0;7.0513,3.383,0;-.321,-.3833,0;8.4084,3.7993,0;13.0134,5.5768,0;5.804,.8927,0;8.732,5.1812,0;12.2472,6.7717,0;5.49,-.4915,0;1.0376,.0273,0;12.3669,4.3133,0;4.7662,1.8609,0;7.6914,6.1539,0;10.8244,6.7049,0;4.7714,-.909,0;1.3597,1.4149,0;6.009,4.3538,0;-1.0404,1.9719,0;10.9441,4.2439,0;3.4047,1.4421,0;-3.2577,-2.0939,0;-2.3173,-2.4341,0;-2.9576,-2.7342,0;10.511,2.161,0;9.7462,1.5167,0;10.4508,1.4564,0;-6.5627,3.5343,0;-6.1583,4.1143,0;-5.5782,3.7099,0;5.8653,6.7966,0;6.6339,7.4364,0;12.3336,7.9172,0;11.3963,8.2656,0;3.7178,-2.1946,0;2.9473,-1.5571,0;1.0033,3.3177,0;1.9417,2.9719,0;-5.4026,2.7254,0;-6.3871,2.5498,0;-5.2271,1.7409,0;-6.2115,1.5653,0;-5.4559,.1764,0;-6.0359,.5809,0;-4.647,1.3365,0;-4.4714,.352,0;-3.6626,1.5121,0;-3.487,.5276,0;-1.1407,-1.5305,0;8.3298,1.9578,0;.9521,-1.8113,0;14.1913,4.0693,0;9.3323,6.9992,0;14.1439,7.0325,0;7.3623,-.0915,0;11.6496,2.5382,0;3.4877,3.2861,0;5.1171,7.8001,0;12.7064,9.1122,0;2.8693,-3.115,0;1.4983,4.4674,0;
Duplicates	CHEMBL5189368
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189368.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189368.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189368.sdf