CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02759 (3029)

Formula C₂₆H₃₄N₂O₁₃

MW 582.56

InChIKey UPSFMJHZUCSEHU-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 78

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 15

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP -2.86

logP -1.8263

PSA 226.48

MR 136.886

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -512.05281

PM7_Total_Energy_ev -7863.53764

PM7_Electronic_Energy_ev -76908.87327

PM7_Dipole_Debye 3.30723

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.287

PM7_LUMO_Energy_ev -0.863

PM7_COSMO_Area_square_ang 539.19

PM7_COSMO_Volue_cubic_ang 650.71

PM7_Electron_Affinity_ev 0.863

PM7_Ionization_Energy_ev 9.287

PM7_Energy_Gap_ev 8.424

PM7_Global_Hardness_ev 4.212

PM7_Global_Softness_ev 0.23741690408357075

PM7_Chemical_Potential_ev -5.075

PM7_Electronigativity_ev 5.075

PM7_Back_Donation_Energy_ev -1.053

PM7_Electrophilicity_ev 3.0574103751187085

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-4-hydroxy-2-(hydroxymethyl)-6-(4-methyl-2-oxo-chromen-7-yl)oxy-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)O)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)O)NC(=O)C

InChI 1/C26H34N2O13/c1-10-6-18(33)38-15-7-13(4-5-14(10)15)37-25-20(28-12(3)32)23(36)24(17(9-30)40-25)41-26-19(27-11(2)31)22(35)21(34)16(8-29)39-26/h4-7,16-17,19-26,29-30,34-36H,8-9H2,1-3H3,(H,27,31)(H,28,32)/f/h27-28H

InChI_3D 1S/C26H34N2O13/c1-10-6-18(33)38-15-7-13(4-5-14(10)15)37-25-20(28-12(3)32)23(36)24(17(9-30)40-25)41-26-19(27-11(2)31)22(35)21(34)16(8-29)39-26/h4-7,16-17,19-26,29-30,34-36H,8-9H2,1-3H3,(H,27,31)(H,28,32)/t16-,17-,19-,20-,21-,22-,23-,24-,25-,26+/m1/s1

AuxInfo 1/1/N:22,24,23,2,1,7,3,25,26,8,11,10,6,4,5,18,19,9,13,12,16,15,14,17,20,21,28,27,38,39,31,30,29,37,36,35,40,32,33,34,41/F:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s4d7;s7;;;;;s12;s13;s15;s14;s16;s17;s12;s13;s8;s10;s11;s18;s19;s10s12;s11s13;d9;d10;d11;s5s9;s18s21;s19s20;s14;s15;s16;s25;s26;s6s20;s17s21;s1;s2;s3;s7;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s28;s35;s36;s37;s38;s39;/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;-5.5601,7.7091,0;-1.8618,3.0736,0;-3.1809,8.0983,0;-2.5062,3.8384,0;-3.8275,8.8612,0;-3.4956,9.8045,0;-2.1716,4.7808,0;-2.5071,9.9869,0;-1.1825,4.9602,0;-.8728,3.2531,0;-2.1923,8.2807,0;2.5999,-1.5032,0;-3.5878,1.0684,0;-6.4232,7.204,0;-1.002,10.8798,0;.3252,5.8487,0;-2.7263,2.571,0;-4.6912,7.2143,0;4.3446,1.5014,0;-1.8558,1.0736,0;-5.5661,8.7091,0;2.6052,1.5109,0;-1.8504,9.2259,0;-.5281,4.1973,0;-3.3752,4.3332,0;-5.3507,9.7227,0;-3.5111,11.5545,0;-.142,11.39,0;1.1867,6.3564,0;-.8675,1.5031,0;-2.182,6.5307,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;3.9084,-.2548,0;-1.6889,2.6045,0;-3.0066,7.6297,0;-2.8261,3.4541,0;-4.1462,8.4759,0;-3.9888,9.8865,0;-2.6646,4.8642,0;-2.6827,10.455,0;-1.3568,5.4289,0;-.3803,3.1668,0;-1.6996,8.1958,0;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;-6.6757,7.6355,0;-6.1706,6.7725,0;-6.8547,6.9514,0;-.7469,10.4497,0;-1.2571,11.3098,0;.579,5.4179,0;.0713,6.2794,0;-3.1601,2.8197,0;-4.6882,6.7143,0;-3.8067,4.0807,0;-5.3552,10.2227,0;-3.9463,11.8006,0;.294,11.1451,0;1.6219,6.1102,0;

Duplicates DB02759

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02759.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02759.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02759.sdf

Formula	C₂₆H₃₄N₂O₁₃
MW	582.56
InChIKey	UPSFMJHZUCSEHU-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	78
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	15
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	-2.86
logP	-1.8263
PSA	226.48
MR	136.886
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-512.05281
PM7_Total_Energy_ev	-7863.53764
PM7_Electronic_Energy_ev	-76908.87327
PM7_Dipole_Debye	3.30723
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.287
PM7_LUMO_Energy_ev	-0.863
PM7_COSMO_Area_square_ang	539.19
PM7_COSMO_Volue_cubic_ang	650.71
PM7_Electron_Affinity_ev	0.863
PM7_Ionization_Energy_ev	9.287
PM7_Energy_Gap_ev	8.424
PM7_Global_Hardness_ev	4.212
PM7_Global_Softness_ev	0.23741690408357075
PM7_Chemical_Potential_ev	-5.075
PM7_Electronigativity_ev	5.075
PM7_Back_Donation_Energy_ev	-1.053
PM7_Electrophilicity_ev	3.0574103751187085
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-4-hydroxy-2-(hydroxymethyl)-6-(4-methyl-2-oxo-chromen-7-yl)oxy-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)O)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)O)NC(=O)C
InChI	1/C26H34N2O13/c1-10-6-18(33)38-15-7-13(4-5-14(10)15)37-25-20(28-12(3)32)23(36)24(17(9-30)40-25)41-26-19(27-11(2)31)22(35)21(34)16(8-29)39-26/h4-7,16-17,19-26,29-30,34-36H,8-9H2,1-3H3,(H,27,31)(H,28,32)/f/h27-28H
InChI_3D	1S/C26H34N2O13/c1-10-6-18(33)38-15-7-13(4-5-14(10)15)37-25-20(28-12(3)32)23(36)24(17(9-30)40-25)41-26-19(27-11(2)31)22(35)21(34)16(8-29)39-26/h4-7,16-17,19-26,29-30,34-36H,8-9H2,1-3H3,(H,27,31)(H,28,32)/t16-,17-,19-,20-,21-,22-,23-,24-,25-,26+/m1/s1
AuxInfo	1/1/N:22,24,23,2,1,7,3,25,26,8,11,10,6,4,5,18,19,9,13,12,16,15,14,17,20,21,28,27,38,39,31,30,29,37,36,35,40,32,33,34,41/F:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s4d7;s7;;;;;s12;s13;s15;s14;s16;s17;s12;s13;s8;s10;s11;s18;s19;s10s12;s11s13;d9;d10;d11;s5s9;s18s21;s19s20;s14;s15;s16;s25;s26;s6s20;s17s21;s1;s2;s3;s7;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s28;s35;s36;s37;s38;s39;/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;-5.5601,7.7091,0;-1.8618,3.0736,0;-3.1809,8.0983,0;-2.5062,3.8384,0;-3.8275,8.8612,0;-3.4956,9.8045,0;-2.1716,4.7808,0;-2.5071,9.9869,0;-1.1825,4.9602,0;-.8728,3.2531,0;-2.1923,8.2807,0;2.5999,-1.5032,0;-3.5878,1.0684,0;-6.4232,7.204,0;-1.002,10.8798,0;.3252,5.8487,0;-2.7263,2.571,0;-4.6912,7.2143,0;4.3446,1.5014,0;-1.8558,1.0736,0;-5.5661,8.7091,0;2.6052,1.5109,0;-1.8504,9.2259,0;-.5281,4.1973,0;-3.3752,4.3332,0;-5.3507,9.7227,0;-3.5111,11.5545,0;-.142,11.39,0;1.1867,6.3564,0;-.8675,1.5031,0;-2.182,6.5307,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;3.9084,-.2548,0;-1.6889,2.6045,0;-3.0066,7.6297,0;-2.8261,3.4541,0;-4.1462,8.4759,0;-3.9888,9.8865,0;-2.6646,4.8642,0;-2.6827,10.455,0;-1.3568,5.4289,0;-.3803,3.1668,0;-1.6996,8.1958,0;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;-6.6757,7.6355,0;-6.1706,6.7725,0;-6.8547,6.9514,0;-.7469,10.4497,0;-1.2571,11.3098,0;.579,5.4179,0;.0713,6.2794,0;-3.1601,2.8197,0;-4.6882,6.7143,0;-3.8067,4.0807,0;-5.3552,10.2227,0;-3.9463,11.8006,0;.294,11.1451,0;1.6219,6.1102,0;
Duplicates	DB02759
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02759.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02759.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02759.sdf