CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01177_p0 (1377)

Formula C₂₆H₂₇NO₉

MW 497.5

InChIKey XDXDZDZNSLXDNA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 10

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.05

logP 1.7206

PSA 176.61

MR 125.008

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -342.88302

PM7_Total_Energy_ev -6402.39904

PM7_Electronic_Energy_ev -60643.79185

PM7_Dipole_Debye 6.69458

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.311

PM7_LUMO_Energy_ev -2.225

PM7_COSMO_Area_square_ang 443.94

PM7_COSMO_Volue_cubic_ang 542.52

PM7_Electron_Affinity_ev 2.225

PM7_Ionization_Energy_ev 9.311

PM7_Energy_Gap_ev 7.086

PM7_Global_Hardness_ev 3.543

PM7_Global_Softness_ev 0.2822466836014677

PM7_Chemical_Potential_ev -5.768

PM7_Electronigativity_ev 5.768

PM7_Back_Donation_Energy_ev -0.88575

PM7_Electrophilicity_ev 4.695148744002258

OPENEYE_Name (7~{S},9~{S})-9-acetyl-7-[(2~{R},4~{S},5~{S},6~{S})-4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7~{H}-tetracene-5,12-dione

SMILES c1ccc2c(c1)C(=O)c3c(c(c4c(c3O)CC(CC4OC5CC(C(C(O5)C)O)N)(C(=O)C)O)O)C2=O

Canonical_SMILES O[C@H]1[C@@H](N)C[C@@H](O[C@H]1C)O[C@H]1C[C@@](O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2)C(=O)C

InChI 1/C26H27NO9/c1-10-21(29)15(27)7-17(35-10)36-16-9-26(34,11(2)28)8-14-18(16)25(33)20-19(24(14)32)22(30)12-5-3-4-6-13(12)23(20)31/h3-6,10,15-17,21,29,32-34H,7-9,27H2,1-2H3

InChI_3D 1S/C26H27NO9/c1-10-21(29)15(27)7-17(35-10)36-16-9-26(34,11(2)28)8-14-18(16)25(33)20-19(24(14)32)22(30)12-5-3-4-6-13(12)23(20)31/h3-6,10,15-17,21,29,32-34H,7-9,27H2,1-2H3/t10-,15-,16-,17-,21+,26-/m0/s1

AuxInfo 1/0/N:26,25,1,2,3,4,18,16,17,22,15,5,6,9,20,19,23,10,7,8,21,13,14,11,12,24,27,30,34,28,29,32,33,35,31,36/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s9;s7d9;s8d10;s5s7;s6s8;;s9;;;s10s17;s18;s20;s21;s18;s15s16s17;s15;s22;s20;d13;d14;d15;s22s23;s11;s12;s21;s24;s19s23;s1;s2;s3;s4;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s32;s33;s34;s35;/rC:-8.6206,-3.6565,0;-7.7453,-4.1516,0;-8.6352,-2.651,0;-6.8847,-3.6414,0;-7.7659,-2.1457,0;-6.89,-2.6397,0;-6.9121,-.6322,0;-6.0347,-1.1283,0;-6.055,.8842,0;-5.1797,.3833,0;-6.9261,.373,0;-5.171,-.6191,0;-7.7808,-1.143,0;-6.029,-2.131,0;-4.0688,3.7408,0;-6.0636,1.8899,0;-4.3141,1.8959,0;-.8675,.4975,0;-4.3131,.8882,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-5.1894,2.3967,0;-4.4138,4.6794,0;1.2132,2.441,0;1.1236,-1.3417,0;-8.6524,-.6529,0;-5.1591,-2.6242,0;-3.0835,3.5703,0;0,2.0104,0;-7.7973,.8639,0;-4.3006,-1.1114,0;2.5912,.7997,0;-6.3176,3.7345,0;-2.5903,1.1954,0;-9.0507,-3.9115,0;-7.7402,-4.6516,0;-9.0704,-2.4049,0;-6.4496,-3.8877,0;-6.5554,1.8,0;-6.2365,2.3591,0;-4.1445,2.3662,0;-3.8216,1.81,0;-1.0376,.0273,0;-1.36,.5838,0;-4.1407,.4188,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;-4.8831,4.5069,0;-3.9445,4.852,0;-4.5863,5.1487,0;1.6824,2.2682,0;.744,2.6139,0;1.3861,2.9102,0;1.6161,-1.2553,0;.9521,-1.8113,0;-8.2277,.6094,0;-3.8698,-.8576,0;2.9122,.4164,0;-6.8098,3.6464,0;

Duplicates DB01177_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01177_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01177_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01177_p0.sdf

Formula	C₂₆H₂₇NO₉
MW	497.5
InChIKey	XDXDZDZNSLXDNA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	10
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.05
logP	1.7206
PSA	176.61
MR	125.008
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-342.88302
PM7_Total_Energy_ev	-6402.39904
PM7_Electronic_Energy_ev	-60643.79185
PM7_Dipole_Debye	6.69458
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.311
PM7_LUMO_Energy_ev	-2.225
PM7_COSMO_Area_square_ang	443.94
PM7_COSMO_Volue_cubic_ang	542.52
PM7_Electron_Affinity_ev	2.225
PM7_Ionization_Energy_ev	9.311
PM7_Energy_Gap_ev	7.086
PM7_Global_Hardness_ev	3.543
PM7_Global_Softness_ev	0.2822466836014677
PM7_Chemical_Potential_ev	-5.768
PM7_Electronigativity_ev	5.768
PM7_Back_Donation_Energy_ev	-0.88575
PM7_Electrophilicity_ev	4.695148744002258
OPENEYE_Name	(7~{S},9~{S})-9-acetyl-7-[(2~{R},4~{S},5~{S},6~{S})-4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7~{H}-tetracene-5,12-dione
SMILES	c1ccc2c(c1)C(=O)c3c(c(c4c(c3O)CC(CC4OC5CC(C(C(O5)C)O)N)(C(=O)C)O)O)C2=O
Canonical_SMILES	O[C@H]1[C@@H](N)C[C@@H](O[C@H]1C)O[C@H]1C[C@@](O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2)C(=O)C
InChI	1/C26H27NO9/c1-10-21(29)15(27)7-17(35-10)36-16-9-26(34,11(2)28)8-14-18(16)25(33)20-19(24(14)32)22(30)12-5-3-4-6-13(12)23(20)31/h3-6,10,15-17,21,29,32-34H,7-9,27H2,1-2H3
InChI_3D	1S/C26H27NO9/c1-10-21(29)15(27)7-17(35-10)36-16-9-26(34,11(2)28)8-14-18(16)25(33)20-19(24(14)32)22(30)12-5-3-4-6-13(12)23(20)31/h3-6,10,15-17,21,29,32-34H,7-9,27H2,1-2H3/t10-,15-,16-,17-,21+,26-/m0/s1
AuxInfo	1/0/N:26,25,1,2,3,4,18,16,17,22,15,5,6,9,20,19,23,10,7,8,21,13,14,11,12,24,27,30,34,28,29,32,33,35,31,36/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s9;s7d9;s8d10;s5s7;s6s8;;s9;;;s10s17;s18;s20;s21;s18;s15s16s17;s15;s22;s20;d13;d14;d15;s22s23;s11;s12;s21;s24;s19s23;s1;s2;s3;s4;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s32;s33;s34;s35;/rC:-8.6206,-3.6565,0;-7.7453,-4.1516,0;-8.6352,-2.651,0;-6.8847,-3.6414,0;-7.7659,-2.1457,0;-6.89,-2.6397,0;-6.9121,-.6322,0;-6.0347,-1.1283,0;-6.055,.8842,0;-5.1797,.3833,0;-6.9261,.373,0;-5.171,-.6191,0;-7.7808,-1.143,0;-6.029,-2.131,0;-4.0688,3.7408,0;-6.0636,1.8899,0;-4.3141,1.8959,0;-.8675,.4975,0;-4.3131,.8882,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-5.1894,2.3967,0;-4.4138,4.6794,0;1.2132,2.441,0;1.1236,-1.3417,0;-8.6524,-.6529,0;-5.1591,-2.6242,0;-3.0835,3.5703,0;0,2.0104,0;-7.7973,.8639,0;-4.3006,-1.1114,0;2.5912,.7997,0;-6.3176,3.7345,0;-2.5903,1.1954,0;-9.0507,-3.9115,0;-7.7402,-4.6516,0;-9.0704,-2.4049,0;-6.4496,-3.8877,0;-6.5554,1.8,0;-6.2365,2.3591,0;-4.1445,2.3662,0;-3.8216,1.81,0;-1.0376,.0273,0;-1.36,.5838,0;-4.1407,.4188,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;-4.8831,4.5069,0;-3.9445,4.852,0;-4.5863,5.1487,0;1.6824,2.2682,0;.744,2.6139,0;1.3861,2.9102,0;1.6161,-1.2553,0;.9521,-1.8113,0;-8.2277,.6094,0;-3.8698,-.8576,0;2.9122,.4164,0;-6.8098,3.6464,0;
Duplicates	DB01177_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01177_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01177_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01177_p0.sdf