CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04268 (4581)

Formula C₃₄H₄₇N₃O₁₈

MW 785.75

InChIKey BNYGKUQXGBVTRE-RFRUAJOMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 102

Number_Heavy_Atoms 55

Number_Rings 5

Number_Bonds 106

Rotat_Bonds 22

Unbranched_Chain 2

Chiral_Centers 15

ONatoms 21

HB_Donor 10

HB_Acceptor 11

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 16

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 21

Lipinski_Violations 3

XLogP3 0

XLogP -5.03

logP -3.4674

PSA 314.5

MR 180.724

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -735.25222

PM7_Total_Energy_ev -10684.79407

PM7_Electronic_Energy_ev -122399.15198

PM7_Dipole_Debye 8.81706

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.259

PM7_LUMO_Energy_ev -0.795

PM7_COSMO_Area_square_ang 698.02

PM7_COSMO_Volue_cubic_ang 879.78

PM7_Electron_Affinity_ev 0.795

PM7_Ionization_Energy_ev 9.259

PM7_Energy_Gap_ev 8.464

PM7_Global_Hardness_ev 4.232

PM7_Global_Softness_ev 0.23629489603024575

PM7_Chemical_Potential_ev -5.027

PM7_Electronigativity_ev 5.027

PM7_Back_Donation_Energy_ev -1.058

PM7_Electrophilicity_ev 2.985672140831758

OPENEYE_Name ~{N}-[(2~{S},3~{R},4~{R},5~{S},6~{R})-2-[(2~{R},3~{S},4~{R},5~{R},6~{S})-5-acetamido-6-[(2~{R},3~{S},4~{R},5~{R},6~{R})-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(4-methyl-2-oxo-chromen-7-yl)oxy-tetrahydropyran-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide

SMILES c1cc(cc2c1c(cc(=O)o2)C)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)OC5C(C(C(C(O5)CO)O)O)NC(=O)C)O)NC(=O)C)O)NC(=O)C

Canonical_SMILES OC[C@H]1O[C@H](Oc2ccc3c(c2)oc(=O)cc3C)[C@@H]([C@H]([C@@H]1O[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]1NC(=O)C)O)O)O)NC(=O)C

InChI 1/C34H47N3O18/c1-12-7-22(44)50-18-8-16(5-6-17(12)18)49-32-24(36-14(3)42)28(47)30(20(10-39)52-32)55-34-25(37-15(4)43)29(48)31(21(11-40)53-34)54-33-23(35-13(2)41)27(46)26(45)19(9-38)51-33/h5-8,19-21,23-34,38-40,45-48H,9-11H2,1-4H3,(H,35,41)(H,36,42)(H,37,43)/f/h35-37H

InChI_3D 1S/C34H47N3O18/c1-12-7-22(44)50-18-8-16(5-6-17(12)18)49-32-24(36-14(3)42)28(47)30(20(10-39)52-32)55-34-25(37-15(4)43)29(48)31(21(11-40)53-34)54-33-23(35-13(2)41)27(46)26(45)19(9-38)51-33/h5-8,19-21,23-34,38-40,45-48H,9-11H2,1-4H3,(H,35,41)(H,36,42)(H,37,43)/t19-,20-,21-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32+,33+,34+/m1/s1

AuxInfo 1/1/N:28,30,29,31,2,1,7,3,32,33,34,8,11,10,12,6,4,5,22,23,24,9,14,13,15,19,17,16,18,20,21,25,26,27,36,35,37,50,51,52,40,39,41,38,49,47,46,48,53,42,43,44,45,55,54/F:m/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s4d7;s7;;;;;;;s13;s14;s15;s17;s16;s18;s19;s20;s21;s13;s14;s15;s8;s10;s11;s12;s22;s23;s24;s10s13;s11s14;s12s15;d9;d10;d11;d12;s5s9;s22s26;s23s25;s24s27;s16;s17;s18;s19;s32;s33;s34;s6s25;s20s27;s21s26;s1;s2;s3;s7;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s46;s47;s48;s49;s50;s51;s52;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;-2.7233,1.571,0;-6.8883,11.973,0;-5.5557,6.9591,0;-1.8618,3.0736,0;-4.5102,12.3692,0;-3.1764,7.3483,0;-2.5062,3.8384,0;-5.159,13.1301,0;-3.823,8.1112,0;-4.8299,14.0744,0;-2.1716,4.7808,0;-3.4912,9.0546,0;-3.842,14.2597,0;-1.1825,4.9602,0;-2.5026,9.2369,0;-.8728,3.2531,0;-3.5222,12.5544,0;-2.1879,7.5307,0;2.5999,-1.5032,0;-3.5878,1.0684,0;-7.7499,11.4653,0;-6.4187,6.454,0;-2.3395,15.157,0;.3252,5.8487,0;-.9976,10.1298,0;-2.7263,2.571,0;-6.0179,11.4807,0;-4.6867,6.4643,0;4.3446,1.5014,0;-1.8558,1.0736,0;-6.8972,12.9729,0;-5.5617,7.9591,0;2.6052,1.5109,0;-3.1831,13.5006,0;-.5281,4.1973,0;-1.846,8.4759,0;-3.3752,4.3332,0;-6.6848,13.9872,0;-4.6935,8.6035,0;-4.8506,15.8243,0;-1.481,15.6697,0;1.1867,6.3564,0;-.1375,10.64,0;-.8675,1.5031,0;-2.182,6.5307,0;-3.5067,10.8045,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;3.9084,-.2548,0;-1.6889,2.6045,0;-4.3345,11.901,0;-3.0021,6.8797,0;-2.8261,3.4541,0;-5.4766,12.7439,0;-4.1418,7.726,0;-5.3234,14.155,0;-2.6646,4.8642,0;-3.9844,9.1365,0;-4.019,14.7273,0;-1.3568,5.4289,0;-2.6783,9.7051,0;-.3803,3.1668,0;-3.0292,12.471,0;-1.6951,7.4458,0;3.0998,-1.5046,0;2.0999,-1.5018,0;2.5985,-2.0032,0;-3.3365,.6361,0;-3.8391,1.5006,0;-4.0201,.8171,0;-8.0037,11.8961,0;-7.496,11.0345,0;-8.1806,11.2114,0;-6.6713,6.8855,0;-6.1661,6.0225,0;-6.8502,6.2014,0;-2.0831,14.7277,0;-2.5959,15.5863,0;.579,5.4179,0;.0713,6.2794,0;-.7425,9.6998,0;-1.2527,10.5598,0;-3.1601,2.8197,0;-6.0134,10.9807,0;-4.6837,5.9643,0;-3.8067,4.0807,0;-6.6907,14.4871,0;-4.6979,9.1035,0;-5.2865,16.0692,0;-1.0443,15.4261,0;1.6219,6.1102,0;.2984,10.3951,0;

Duplicates DB04268

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04268.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04268.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04268.sdf

Formula	C₃₄H₄₇N₃O₁₈
MW	785.75
InChIKey	BNYGKUQXGBVTRE-RFRUAJOMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	102
Number_Heavy_Atoms	55
Number_Rings	5
Number_Bonds	106
Rotat_Bonds	22
Unbranched_Chain	2
Chiral_Centers	15
ONatoms	21
HB_Donor	10
HB_Acceptor	11
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	16
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	21
Lipinski_Violations	3
XLogP3	0
XLogP	-5.03
logP	-3.4674
PSA	314.5
MR	180.724
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-735.25222
PM7_Total_Energy_ev	-10684.79407
PM7_Electronic_Energy_ev	-122399.15198
PM7_Dipole_Debye	8.81706
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.259
PM7_LUMO_Energy_ev	-0.795
PM7_COSMO_Area_square_ang	698.02
PM7_COSMO_Volue_cubic_ang	879.78
PM7_Electron_Affinity_ev	0.795
PM7_Ionization_Energy_ev	9.259
PM7_Energy_Gap_ev	8.464
PM7_Global_Hardness_ev	4.232
PM7_Global_Softness_ev	0.23629489603024575
PM7_Chemical_Potential_ev	-5.027
PM7_Electronigativity_ev	5.027
PM7_Back_Donation_Energy_ev	-1.058
PM7_Electrophilicity_ev	2.985672140831758
OPENEYE_Name	~{N}-[(2~{S},3~{R},4~{R},5~{S},6~{R})-2-[(2~{R},3~{S},4~{R},5~{R},6~{S})-5-acetamido-6-[(2~{R},3~{S},4~{R},5~{R},6~{R})-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(4-methyl-2-oxo-chromen-7-yl)oxy-tetrahydropyran-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide
SMILES	c1cc(cc2c1c(cc(=O)o2)C)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)OC5C(C(C(C(O5)CO)O)O)NC(=O)C)O)NC(=O)C)O)NC(=O)C
Canonical_SMILES	OC[C@H]1O[C@H](Oc2ccc3c(c2)oc(=O)cc3C)[C@@H]([C@H]([C@@H]1O[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]1NC(=O)C)O)O)O)NC(=O)C
InChI	1/C34H47N3O18/c1-12-7-22(44)50-18-8-16(5-6-17(12)18)49-32-24(36-14(3)42)28(47)30(20(10-39)52-32)55-34-25(37-15(4)43)29(48)31(21(11-40)53-34)54-33-23(35-13(2)41)27(46)26(45)19(9-38)51-33/h5-8,19-21,23-34,38-40,45-48H,9-11H2,1-4H3,(H,35,41)(H,36,42)(H,37,43)/f/h35-37H
InChI_3D	1S/C34H47N3O18/c1-12-7-22(44)50-18-8-16(5-6-17(12)18)49-32-24(36-14(3)42)28(47)30(20(10-39)52-32)55-34-25(37-15(4)43)29(48)31(21(11-40)53-34)54-33-23(35-13(2)41)27(46)26(45)19(9-38)51-33/h5-8,19-21,23-34,38-40,45-48H,9-11H2,1-4H3,(H,35,41)(H,36,42)(H,37,43)/t19-,20-,21-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32+,33+,34+/m1/s1
AuxInfo	1/1/N:28,30,29,31,2,1,7,3,32,33,34,8,11,10,12,6,4,5,22,23,24,9,14,13,15,19,17,16,18,20,21,25,26,27,36,35,37,50,51,52,40,39,41,38,49,47,46,48,53,42,43,44,45,55,54/F:m/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s4d7;s7;;;;;;;s13;s14;s15;s17;s16;s18;s19;s20;s21;s13;s14;s15;s8;s10;s11;s12;s22;s23;s24;s10s13;s11s14;s12s15;d9;d10;d11;d12;s5s9;s22s26;s23s25;s24s27;s16;s17;s18;s19;s32;s33;s34;s6s25;s20s27;s21s26;s1;s2;s3;s7;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s46;s47;s48;s49;s50;s51;s52;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;-2.7233,1.571,0;-6.8883,11.973,0;-5.5557,6.9591,0;-1.8618,3.0736,0;-4.5102,12.3692,0;-3.1764,7.3483,0;-2.5062,3.8384,0;-5.159,13.1301,0;-3.823,8.1112,0;-4.8299,14.0744,0;-2.1716,4.7808,0;-3.4912,9.0546,0;-3.842,14.2597,0;-1.1825,4.9602,0;-2.5026,9.2369,0;-.8728,3.2531,0;-3.5222,12.5544,0;-2.1879,7.5307,0;2.5999,-1.5032,0;-3.5878,1.0684,0;-7.7499,11.4653,0;-6.4187,6.454,0;-2.3395,15.157,0;.3252,5.8487,0;-.9976,10.1298,0;-2.7263,2.571,0;-6.0179,11.4807,0;-4.6867,6.4643,0;4.3446,1.5014,0;-1.8558,1.0736,0;-6.8972,12.9729,0;-5.5617,7.9591,0;2.6052,1.5109,0;-3.1831,13.5006,0;-.5281,4.1973,0;-1.846,8.4759,0;-3.3752,4.3332,0;-6.6848,13.9872,0;-4.6935,8.6035,0;-4.8506,15.8243,0;-1.481,15.6697,0;1.1867,6.3564,0;-.1375,10.64,0;-.8675,1.5031,0;-2.182,6.5307,0;-3.5067,10.8045,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;3.9084,-.2548,0;-1.6889,2.6045,0;-4.3345,11.901,0;-3.0021,6.8797,0;-2.8261,3.4541,0;-5.4766,12.7439,0;-4.1418,7.726,0;-5.3234,14.155,0;-2.6646,4.8642,0;-3.9844,9.1365,0;-4.019,14.7273,0;-1.3568,5.4289,0;-2.6783,9.7051,0;-.3803,3.1668,0;-3.0292,12.471,0;-1.6951,7.4458,0;3.0998,-1.5046,0;2.0999,-1.5018,0;2.5985,-2.0032,0;-3.3365,.6361,0;-3.8391,1.5006,0;-4.0201,.8171,0;-8.0037,11.8961,0;-7.496,11.0345,0;-8.1806,11.2114,0;-6.6713,6.8855,0;-6.1661,6.0225,0;-6.8502,6.2014,0;-2.0831,14.7277,0;-2.5959,15.5863,0;.579,5.4179,0;.0713,6.2794,0;-.7425,9.6998,0;-1.2527,10.5598,0;-3.1601,2.8197,0;-6.0134,10.9807,0;-4.6837,5.9643,0;-3.8067,4.0807,0;-6.6907,14.4871,0;-4.6979,9.1035,0;-5.2865,16.0692,0;-1.0443,15.4261,0;1.6219,6.1102,0;.2984,10.3951,0;
Duplicates	DB04268
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04268.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04268.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04268.sdf