CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04131_p0 (4429)

Formula C₂₈H₃₃NO₈

MW 511.57

InChIKey BLGDWFJQIHBUJY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 9

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 1.69

logP 2.4442

PSA 136.76

MR 134.611

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -312.50686

PM7_Total_Energy_ev -6433.62588

PM7_Electronic_Energy_ev -64771.55677

PM7_Dipole_Debye 4.64784

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.453

PM7_LUMO_Energy_ev -2.106

PM7_COSMO_Area_square_ang 467.03

PM7_COSMO_Volue_cubic_ang 588.09

PM7_Electron_Affinity_ev 2.106

PM7_Ionization_Energy_ev 8.453

PM7_Energy_Gap_ev 6.347

PM7_Global_Hardness_ev 3.1735

PM7_Global_Softness_ev 0.3151095005514416

PM7_Chemical_Potential_ev -5.2795

PM7_Electronigativity_ev 5.2795

PM7_Back_Donation_Energy_ev -0.793375

PM7_Electrophilicity_ev 4.391542500393887

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

SMILES c1cc2c(c(c1)O)C(=O)c3c(cc4c(c3O)C(CC(C4)(CC)O)OC5CC(C(C(O5)C)O)N(C)C)C2=O

Canonical_SMILES CC[C@@]1(O)C[C@H](O[C@@H]2O[C@@H](C)[C@H]([C@H](C2)N(C)C)O)c2c(C1)cc1c(c2O)C(=O)c2c(C1=O)cccc2O

InChI 1/C28H33NO8/c1-5-28(35)11-14-9-16-23(27(34)22-15(25(16)32)7-6-8-18(22)30)26(33)21(14)19(12-28)37-20-10-17(29(3)4)24(31)13(2)36-20/h6-9,13,17,19-20,24,30-31,33,35H,5,10-12H2,1-4H3

InChI_3D 1S/C28H33NO8/c1-5-28(35)11-14-9-16-23(27(34)22-15(25(16)32)7-6-8-18(22)30)26(33)21(14)19(12-28)37-20-10-17(29(3)4)24(31)13(2)36-20/h6-9,13,17,19-20,24,30-31,33,35H,5,10-12H2,1-4H3/t13-,17-,19-,20-,24+,28-/m0/s1

AuxInfo 1/0/N:25,24,26,27,28,1,2,3,4,17,15,16,21,9,5,6,19,11,18,22,10,7,8,20,13,12,14,23,29,33,35,30,34,31,36,32,37/E:(3,4)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;d5;s6;s4;d9;d3s7;d8s10;s5s6;s7s8;s9;;;s10s16;s17;s19;s20;s17;s15s16;s21;;;;s23s25;s19s26s27;d13;d14;s21s22;s11;s12;s20;s23;s18s22;s1;s2;s3;s4;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s33;s34;s35;s36;/rC:-8.6206,-3.6565,0;-8.6352,-2.651,0;-7.7453,-4.1516,0;-6.9261,.373,0;-7.7659,-2.1457,0;-6.9121,-.6322,0;-6.89,-2.6397,0;-6.0347,-1.1283,0;-6.055,.8842,0;-5.1797,.3833,0;-6.8847,-3.6414,0;-5.171,-.6191,0;-7.7808,-1.143,0;-6.029,-2.131,0;-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;1.2132,2.441,0;-6.9623,4.4989,0;2.1086,-1.169,0;.7807,-2.281,0;-6.3176,3.7345,0;1.1236,-1.3417,0;-8.6524,-.6529,0;-5.1591,-2.6242,0;0,2.0104,0;-6.0145,-4.134,0;-4.3006,-1.1114,0;2.5912,.7997,0;-4.0688,3.7408,0;-2.5903,1.1954,0;-9.0507,-3.9115,0;-9.0704,-2.4048,0;-7.7403,-4.6516,0;-7.3617,.6185,0;-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;1.6824,2.2682,0;.744,2.6139,0;1.3861,2.9102,0;-6.5801,4.8213,0;-7.3445,4.1766,0;-7.2847,4.8811,0;2.0222,-.6765,0;2.1949,-1.6615,0;2.601,-1.0826,0;1.2503,-2.4525,0;.311,-2.1096,0;.6092,-2.7507,0;-5.9354,4.0568,0;-6.6998,3.4121,0;-5.5836,-3.8804,0;-3.8698,-.8576,0;2.7627,1.2694,0;-4.2413,4.2101,0;

Duplicates DB04131_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04131_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04131_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04131_p0.sdf

Formula	C₂₈H₃₃NO₈
MW	511.57
InChIKey	BLGDWFJQIHBUJY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	9
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	1.69
logP	2.4442
PSA	136.76
MR	134.611
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-312.50686
PM7_Total_Energy_ev	-6433.62588
PM7_Electronic_Energy_ev	-64771.55677
PM7_Dipole_Debye	4.64784
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.453
PM7_LUMO_Energy_ev	-2.106
PM7_COSMO_Area_square_ang	467.03
PM7_COSMO_Volue_cubic_ang	588.09
PM7_Electron_Affinity_ev	2.106
PM7_Ionization_Energy_ev	8.453
PM7_Energy_Gap_ev	6.347
PM7_Global_Hardness_ev	3.1735
PM7_Global_Softness_ev	0.3151095005514416
PM7_Chemical_Potential_ev	-5.2795
PM7_Electronigativity_ev	5.2795
PM7_Back_Donation_Energy_ev	-0.793375
PM7_Electrophilicity_ev	4.391542500393887
OPENEYE_Name	(7~{S},9~{S})-7-[(2~{R},4~{S},5~{S},6~{S})-4-(dimethylamino)-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-9-ethyl-4,6,9-trihydroxy-8,10-dihydro-7~{H}-tetracene-5,12-dione
SMILES	c1cc2c(c(c1)O)C(=O)c3c(cc4c(c3O)C(CC(C4)(CC)O)OC5CC(C(C(O5)C)O)N(C)C)C2=O
Canonical_SMILES	CC[C@@]1(O)C[C@H](O[C@@H]2O[C@@H](C)[C@H]([C@H](C2)N(C)C)O)c2c(C1)cc1c(c2O)C(=O)c2c(C1=O)cccc2O
InChI	1/C28H33NO8/c1-5-28(35)11-14-9-16-23(27(34)22-15(25(16)32)7-6-8-18(22)30)26(33)21(14)19(12-28)37-20-10-17(29(3)4)24(31)13(2)36-20/h6-9,13,17,19-20,24,30-31,33,35H,5,10-12H2,1-4H3
InChI_3D	1S/C28H33NO8/c1-5-28(35)11-14-9-16-23(27(34)22-15(25(16)32)7-6-8-18(22)30)26(33)21(14)19(12-28)37-20-10-17(29(3)4)24(31)13(2)36-20/h6-9,13,17,19-20,24,30-31,33,35H,5,10-12H2,1-4H3/t13-,17-,19-,20-,24+,28-/m0/s1
AuxInfo	1/0/N:25,24,26,27,28,1,2,3,4,17,15,16,21,9,5,6,19,11,18,22,10,7,8,20,13,12,14,23,29,33,35,30,34,31,36,32,37/E:(3,4)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;d5;s6;s4;d9;d3s7;d8s10;s5s6;s7s8;s9;;;s10s16;s17;s19;s20;s17;s15s16;s21;;;;s23s25;s19s26s27;d13;d14;s21s22;s11;s12;s20;s23;s18s22;s1;s2;s3;s4;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s33;s34;s35;s36;/rC:-8.6206,-3.6565,0;-8.6352,-2.651,0;-7.7453,-4.1516,0;-6.9261,.373,0;-7.7659,-2.1457,0;-6.9121,-.6322,0;-6.89,-2.6397,0;-6.0347,-1.1283,0;-6.055,.8842,0;-5.1797,.3833,0;-6.8847,-3.6414,0;-5.171,-.6191,0;-7.7808,-1.143,0;-6.029,-2.131,0;-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;1.2132,2.441,0;-6.9623,4.4989,0;2.1086,-1.169,0;.7807,-2.281,0;-6.3176,3.7345,0;1.1236,-1.3417,0;-8.6524,-.6529,0;-5.1591,-2.6242,0;0,2.0104,0;-6.0145,-4.134,0;-4.3006,-1.1114,0;2.5912,.7997,0;-4.0688,3.7408,0;-2.5903,1.1954,0;-9.0507,-3.9115,0;-9.0704,-2.4048,0;-7.7403,-4.6516,0;-7.3617,.6185,0;-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;1.6824,2.2682,0;.744,2.6139,0;1.3861,2.9102,0;-6.5801,4.8213,0;-7.3445,4.1766,0;-7.2847,4.8811,0;2.0222,-.6765,0;2.1949,-1.6615,0;2.601,-1.0826,0;1.2503,-2.4525,0;.311,-2.1096,0;.6092,-2.7507,0;-5.9354,4.0568,0;-6.6998,3.4121,0;-5.5836,-3.8804,0;-3.8698,-.8576,0;2.7627,1.2694,0;-4.2413,4.2101,0;
Duplicates	DB04131_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04131_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04131_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04131_p0.sdf