CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17149_p0_t0 (13375)

Formula C₃₄H₃₅NO₁₁

MW 633.65

InChIKey FIGNGSHKNAHTSH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 46

Number_Rings 6

Number_Bonds 86

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 12

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 1.45

logP 2.9261

PSA 195.07

MR 161.879

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -378.82631

PM7_Total_Energy_ev -8082.1501

PM7_Electronic_Energy_ev -85057.06573

PM7_Dipole_Debye 7.22997

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.238

PM7_LUMO_Energy_ev -2.182

PM7_COSMO_Area_square_ang 572.87

PM7_COSMO_Volue_cubic_ang 712.54

PM7_Electron_Affinity_ev 2.182

PM7_Ionization_Energy_ev 9.238

PM7_Energy_Gap_ev 7.056

PM7_Global_Hardness_ev 3.528

PM7_Global_Softness_ev 0.2834467120181406

PM7_Chemical_Potential_ev -5.71

PM7_Electronigativity_ev 5.71

PM7_Back_Donation_Energy_ev -0.882

PM7_Electrophilicity_ev 4.620762471655329

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

SMILES c1ccc(cc1)COC2C(CC(OC2C)OC3c4c(c(c5c(c4O)C(=O)c6c(cccc6OC)C5=O)O)CC(C3)(C(=O)CO)O)N

Canonical_SMILES OCC(=O)[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@@H]([C@@H](O2)C)OCc2ccccc2)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC

InChI 1/C34H35NO11/c1-16-33(44-15-17-7-4-3-5-8-17)20(35)11-24(45-16)46-22-13-34(42,23(37)14-36)12-19-26(22)32(41)28-27(30(19)39)29(38)18-9-6-10-21(43-2)25(18)31(28)40/h3-10,16,20,22,24,33,36,39,41-42H,11-15,35H2,1-2H3

InChI_3D 1S/C34H35NO11/c1-16-33(44-15-17-7-4-3-5-8-17)20(35)11-24(45-16)46-22-13-34(42,23(37)14-36)12-19-26(22)32(41)28-27(30(19)39)29(38)18-9-6-10-21(43-2)25(18)31(28)40/h3-10,16,20,22,24,33,36,39,41-42H,11-15,35H2,1-2H3/t16-,20-,22-,24-,33+,34-/m0/s1

AuxInfo 1/0/N:31,32,1,2,3,4,6,7,5,8,24,22,23,34,33,28,15,9,13,26,16,25,21,29,10,14,11,12,19,17,20,18,27,30,35,43,38,36,40,37,41,42,44,46,39,45/E:(4,5)(7,8)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d9;;d11;;s13;d6s7;d8s10;s11d13;s12d14;s9s11;s10s12;;s13;;;s14s23;s24;s26;s27;s24;s21s22s23;s28;;s15;s21;s26;d19;d20;d21;s28s29;s17;s18;s30;s34;s16s32;s25s29;s27s33;s1;s2;s3;s4;s5;s6;s7;s8;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s40;s41;s42;s43;/rC:6.5414,1.4923,0;6.2011,.5519,0;5.9015,2.2608,0;-8.6206,-3.6565,0;-8.6352,-2.651,0;5.211,.3783,0;4.9114,2.0873,0;-7.7453,-4.1516,0;-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;4.5612,1.1451,0;-6.8847,-3.6414,0;-6.9261,.373,0;-5.171,-.6191,0;-7.7808,-1.143,0;-6.029,-2.131,0;-6.3176,3.7345,0;-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;-6.0061,-5.134,0;3.5762,.9724,0;-5.9779,4.675,0;1.1236,-1.3417,0;-8.6524,-.6529,0;-5.1591,-2.6242,0;-7.302,3.5584,0;0,2.0104,0;-7.7973,.8639,0;-4.3006,-1.1114,0;-4.0688,3.7408,0;-5.6383,5.6155,0;-6.0145,-4.134,0;-2.5903,1.1954,0;2.5912,.7997,0;7.0338,1.5786,0;6.5227,.169,0;6.0737,2.7303,0;-9.0507,-3.9115,0;-9.0704,-2.4048,0;5.041,-.0919,0;4.5915,2.4715,0;-7.7403,-4.6516,0;-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;-6.5061,-5.1382,0;-5.5061,-5.1298,0;-6.0019,-5.634,0;3.6625,.4799,0;3.4898,1.4649,0;-5.5077,4.5052,0;-6.4482,4.8449,0;1.6161,-1.2553,0;.9521,-1.8113,0;-8.2277,.6094,0;-3.8698,-.8576,0;-3.5761,3.6556,0;-5.1461,5.7036,0;

Duplicates DB17149_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17149_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17149_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17149_p0_t0.sdf

Formula	C₃₄H₃₅NO₁₁
MW	633.65
InChIKey	FIGNGSHKNAHTSH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	46
Number_Rings	6
Number_Bonds	86
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	12
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	1.45
logP	2.9261
PSA	195.07
MR	161.879
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-378.82631
PM7_Total_Energy_ev	-8082.1501
PM7_Electronic_Energy_ev	-85057.06573
PM7_Dipole_Debye	7.22997
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.238
PM7_LUMO_Energy_ev	-2.182
PM7_COSMO_Area_square_ang	572.87
PM7_COSMO_Volue_cubic_ang	712.54
PM7_Electron_Affinity_ev	2.182
PM7_Ionization_Energy_ev	9.238
PM7_Energy_Gap_ev	7.056
PM7_Global_Hardness_ev	3.528
PM7_Global_Softness_ev	0.2834467120181406
PM7_Chemical_Potential_ev	-5.71
PM7_Electronigativity_ev	5.71
PM7_Back_Donation_Energy_ev	-0.882
PM7_Electrophilicity_ev	4.620762471655329
OPENEYE_Name	(7~{S},9~{S})-7-[(2~{R},4~{S},5~{S},6~{S})-4-amino-5-benzyloxy-6-methyl-tetrahydropyran-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7~{H}-tetracene-5,12-dione
SMILES	c1ccc(cc1)COC2C(CC(OC2C)OC3c4c(c(c5c(c4O)C(=O)c6c(cccc6OC)C5=O)O)CC(C3)(C(=O)CO)O)N
Canonical_SMILES	OCC(=O)[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@@H]([C@@H](O2)C)OCc2ccccc2)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC
InChI	1/C34H35NO11/c1-16-33(44-15-17-7-4-3-5-8-17)20(35)11-24(45-16)46-22-13-34(42,23(37)14-36)12-19-26(22)32(41)28-27(30(19)39)29(38)18-9-6-10-21(43-2)25(18)31(28)40/h3-10,16,20,22,24,33,36,39,41-42H,11-15,35H2,1-2H3
InChI_3D	1S/C34H35NO11/c1-16-33(44-15-17-7-4-3-5-8-17)20(35)11-24(45-16)46-22-13-34(42,23(37)14-36)12-19-26(22)32(41)28-27(30(19)39)29(38)18-9-6-10-21(43-2)25(18)31(28)40/h3-10,16,20,22,24,33,36,39,41-42H,11-15,35H2,1-2H3/t16-,20-,22-,24-,33+,34-/m0/s1
AuxInfo	1/0/N:31,32,1,2,3,4,6,7,5,8,24,22,23,34,33,28,15,9,13,26,16,25,21,29,10,14,11,12,19,17,20,18,27,30,35,43,38,36,40,37,41,42,44,46,39,45/E:(4,5)(7,8)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d9;;d11;;s13;d6s7;d8s10;s11d13;s12d14;s9s11;s10s12;;s13;;;s14s23;s24;s26;s27;s24;s21s22s23;s28;;s15;s21;s26;d19;d20;d21;s28s29;s17;s18;s30;s34;s16s32;s25s29;s27s33;s1;s2;s3;s4;s5;s6;s7;s8;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s40;s41;s42;s43;/rC:6.5414,1.4923,0;6.2011,.5519,0;5.9015,2.2608,0;-8.6206,-3.6565,0;-8.6352,-2.651,0;5.211,.3783,0;4.9114,2.0873,0;-7.7453,-4.1516,0;-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;4.5612,1.1451,0;-6.8847,-3.6414,0;-6.9261,.373,0;-5.171,-.6191,0;-7.7808,-1.143,0;-6.029,-2.131,0;-6.3176,3.7345,0;-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;-6.0061,-5.134,0;3.5762,.9724,0;-5.9779,4.675,0;1.1236,-1.3417,0;-8.6524,-.6529,0;-5.1591,-2.6242,0;-7.302,3.5584,0;0,2.0104,0;-7.7973,.8639,0;-4.3006,-1.1114,0;-4.0688,3.7408,0;-5.6383,5.6155,0;-6.0145,-4.134,0;-2.5903,1.1954,0;2.5912,.7997,0;7.0338,1.5786,0;6.5227,.169,0;6.0737,2.7303,0;-9.0507,-3.9115,0;-9.0704,-2.4048,0;5.041,-.0919,0;4.5915,2.4715,0;-7.7403,-4.6516,0;-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;-6.5061,-5.1382,0;-5.5061,-5.1298,0;-6.0019,-5.634,0;3.6625,.4799,0;3.4898,1.4649,0;-5.5077,4.5052,0;-6.4482,4.8449,0;1.6161,-1.2553,0;.9521,-1.8113,0;-8.2277,.6094,0;-3.8698,-.8576,0;-3.5761,3.6556,0;-5.1461,5.7036,0;
Duplicates	DB17149_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17149_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17149_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17149_p0_t0.sdf