CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12935 (10701)

Formula C₂₆H₃₈N₂O₉

MW 522.59

InChIKey UAOCLDQAQNNEAX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 77

Rotat_Bonds 15

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 11

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3.26

logP 2.5099

PSA 141.73

MR 133.791

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -343.42255

PM7_Total_Energy_ev -6735.60493

PM7_Electronic_Energy_ev -71584.76112

PM7_Dipole_Debye 5.64976

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.327

PM7_LUMO_Energy_ev 0.383

PM7_COSMO_Area_square_ang 454.82

PM7_COSMO_Volue_cubic_ang 653.5

PM7_Electron_Affinity_ev -0.383

PM7_Ionization_Energy_ev 8.327

PM7_Energy_Gap_ev 8.71

PM7_Global_Hardness_ev 4.355

PM7_Global_Softness_ev 0.2296211251435132

PM7_Chemical_Potential_ev -3.972

PM7_Electronigativity_ev 3.972

PM7_Back_Donation_Energy_ev -1.08875

PM7_Electrophilicity_ev 1.8113414466130884

OPENEYE_Name ethyl [(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-[4-[(4-isopropoxyphenyl)methyl]-1-isopropyl-5-methyl-pyrazol-3-yl]oxy-tetrahydropyran-2-yl]methyl carbonate

SMILES c1cc(ccc1Cc2c(n(nc2OC3C(C(C(C(O3)COC(=O)OCC)O)O)O)C(C)C)C)OC(C)C

Canonical_SMILES CCOC(=O)OC[C@H]1O[C@@H](Oc2nn(c(c2Cc2ccc(cc2)OC(C)C)C)C(C)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C26H38N2O9/c1-7-33-26(32)34-13-20-21(29)22(30)23(31)25(36-20)37-24-19(16(6)28(27-24)14(2)3)12-17-8-10-18(11-9-17)35-15(4)5/h8-11,14-15,20-23,25,29-31H,7,12-13H2,1-6H3

InChI_3D 1S/C26H38N2O9/c1-7-33-26(32)34-13-20-21(29)22(30)23(31)25(36-20)37-24-19(16(6)28(27-24)14(2)3)12-17-8-10-18(11-9-17)35-15(4)5/h8-11,14-15,20-23,25,29-31H,7,12-13H2,1-6H3/t20-,21-,22+,23-,25+/m1/s1

AuxInfo 1/0/N:17,18,19,20,21,16,24,1,2,3,4,22,23,25,26,8,5,7,6,14,12,11,13,9,15,10,27,28,32,31,33,29,37,36,34,30,35/E:(2,3)(4,5)(8,9)(10,11)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;s3d4;d6;s6;;;s11;s11;s12;s13;s8;;;;;;s5s6;s14;s17;s18s19;s20s21;d9;s8s25s27;d10;s14s15;s11;s12;s13;s7s26;s9s15;s10s23;s10s24;s1;s2;s3;s4;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s31;s32;s33;/rC:-.7695,-2.5294,0;-2.1718,-1.5078,0;-1.3614,-3.3419,0;-2.7637,-2.3202,0;-1.1777,-1.6165,0;;-2.3615,-3.2414,0;1.0015,0,0;-.3065,.9518,0;-6.697,3.4187,0;-2.2665,4.5831,0;-3.1961,4.2145,0;-1.4788,3.967,0;-3.3395,3.2195,0;-1.6222,2.972,0;1.5883,-.8097,0;-9.14,2.4028,0;3.9299,1.7979,0;2.6707,2.4417,0;-3.9005,-5.9754,0;-2.0724,-5.1644,0;-.5888,-.8082,0;-5.0008,3.7695,0;-8.3931,3.0678,0;2.9784,1.4902,0;-2.9865,-5.5699,0;.5008,1.5426,0;1.3133,.9518,0;-6.4945,2.4394,0;-2.5533,2.5933,0;-.963,5.7508,0;-3.5506,5.9282,0;.1841,3.4219,0;-3.392,-4.6558,0;-1.2577,1.2604,0;-5.9502,4.0837,0;-7.6463,3.7329,0;-.2722,-2.5816,0;-2.3739,-1.0504,0;-1.1573,-3.7983,0;-3.2607,-2.2658,0;-2.5295,5.0083,0;-3.6959,4.1993,0;-1.2434,4.4081,0;-3.5775,2.7798,0;-1.1225,2.9887,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-9.4725,2.7762,0;-8.8074,2.0294,0;-9.5134,2.0703,0;4.0837,1.3222,0;3.7761,2.2737,0;4.4056,1.9518,0;2.195,2.2879,0;3.1465,2.5956,0;2.5169,2.9175,0;-3.6978,-6.4325,0;-4.1033,-5.5184,0;-4.3576,-6.1782,0;-2.2751,-4.7073,0;-1.8696,-5.6214,0;-1.6153,-4.9616,0;-.993,-.5138,0;-.1847,-1.1027,0;-4.8437,4.2441,0;-5.158,3.2948,0;-8.0606,2.6944,0;-8.7257,3.4412,0;3.1322,1.0145,0;-2.7837,-6.0269,0;-1.0657,6.2401,0;-4.0253,6.0853,0;.5566,3.7555,0;

Duplicates DB12935

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12935.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12935.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12935.sdf

Formula	C₂₆H₃₈N₂O₉
MW	522.59
InChIKey	UAOCLDQAQNNEAX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	77
Rotat_Bonds	15
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	11
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3.26
logP	2.5099
PSA	141.73
MR	133.791
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-343.42255
PM7_Total_Energy_ev	-6735.60493
PM7_Electronic_Energy_ev	-71584.76112
PM7_Dipole_Debye	5.64976
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.327
PM7_LUMO_Energy_ev	0.383
PM7_COSMO_Area_square_ang	454.82
PM7_COSMO_Volue_cubic_ang	653.5
PM7_Electron_Affinity_ev	-0.383
PM7_Ionization_Energy_ev	8.327
PM7_Energy_Gap_ev	8.71
PM7_Global_Hardness_ev	4.355
PM7_Global_Softness_ev	0.2296211251435132
PM7_Chemical_Potential_ev	-3.972
PM7_Electronigativity_ev	3.972
PM7_Back_Donation_Energy_ev	-1.08875
PM7_Electrophilicity_ev	1.8113414466130884
OPENEYE_Name	ethyl [(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-[4-[(4-isopropoxyphenyl)methyl]-1-isopropyl-5-methyl-pyrazol-3-yl]oxy-tetrahydropyran-2-yl]methyl carbonate
SMILES	c1cc(ccc1Cc2c(n(nc2OC3C(C(C(C(O3)COC(=O)OCC)O)O)O)C(C)C)C)OC(C)C
Canonical_SMILES	CCOC(=O)OC[C@H]1O[C@@H](Oc2nn(c(c2Cc2ccc(cc2)OC(C)C)C)C(C)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C26H38N2O9/c1-7-33-26(32)34-13-20-21(29)22(30)23(31)25(36-20)37-24-19(16(6)28(27-24)14(2)3)12-17-8-10-18(11-9-17)35-15(4)5/h8-11,14-15,20-23,25,29-31H,7,12-13H2,1-6H3
InChI_3D	1S/C26H38N2O9/c1-7-33-26(32)34-13-20-21(29)22(30)23(31)25(36-20)37-24-19(16(6)28(27-24)14(2)3)12-17-8-10-18(11-9-17)35-15(4)5/h8-11,14-15,20-23,25,29-31H,7,12-13H2,1-6H3/t20-,21-,22+,23-,25+/m1/s1
AuxInfo	1/0/N:17,18,19,20,21,16,24,1,2,3,4,22,23,25,26,8,5,7,6,14,12,11,13,9,15,10,27,28,32,31,33,29,37,36,34,30,35/E:(2,3)(4,5)(8,9)(10,11)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;s3d4;d6;s6;;;s11;s11;s12;s13;s8;;;;;;s5s6;s14;s17;s18s19;s20s21;d9;s8s25s27;d10;s14s15;s11;s12;s13;s7s26;s9s15;s10s23;s10s24;s1;s2;s3;s4;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s31;s32;s33;/rC:-.7695,-2.5294,0;-2.1718,-1.5078,0;-1.3614,-3.3419,0;-2.7637,-2.3202,0;-1.1777,-1.6165,0;;-2.3615,-3.2414,0;1.0015,0,0;-.3065,.9518,0;-6.697,3.4187,0;-2.2665,4.5831,0;-3.1961,4.2145,0;-1.4788,3.967,0;-3.3395,3.2195,0;-1.6222,2.972,0;1.5883,-.8097,0;-9.14,2.4028,0;3.9299,1.7979,0;2.6707,2.4417,0;-3.9005,-5.9754,0;-2.0724,-5.1644,0;-.5888,-.8082,0;-5.0008,3.7695,0;-8.3931,3.0678,0;2.9784,1.4902,0;-2.9865,-5.5699,0;.5008,1.5426,0;1.3133,.9518,0;-6.4945,2.4394,0;-2.5533,2.5933,0;-.963,5.7508,0;-3.5506,5.9282,0;.1841,3.4219,0;-3.392,-4.6558,0;-1.2577,1.2604,0;-5.9502,4.0837,0;-7.6463,3.7329,0;-.2722,-2.5816,0;-2.3739,-1.0504,0;-1.1573,-3.7983,0;-3.2607,-2.2658,0;-2.5295,5.0083,0;-3.6959,4.1993,0;-1.2434,4.4081,0;-3.5775,2.7798,0;-1.1225,2.9887,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-9.4725,2.7762,0;-8.8074,2.0294,0;-9.5134,2.0703,0;4.0837,1.3222,0;3.7761,2.2737,0;4.4056,1.9518,0;2.195,2.2879,0;3.1465,2.5956,0;2.5169,2.9175,0;-3.6978,-6.4325,0;-4.1033,-5.5184,0;-4.3576,-6.1782,0;-2.2751,-4.7073,0;-1.8696,-5.6214,0;-1.6153,-4.9616,0;-.993,-.5138,0;-.1847,-1.1027,0;-4.8437,4.2441,0;-5.158,3.2948,0;-8.0606,2.6944,0;-8.7257,3.4412,0;3.1322,1.0145,0;-2.7837,-6.0269,0;-1.0657,6.2401,0;-4.0253,6.0853,0;.5566,3.7555,0;
Duplicates	DB12935
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12935.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12935.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12935.sdf