CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11618_s0_p0 (9327)

Formula C₃₄H₃₅N₃O₁₀

MW 645.66

InChIKey FBTUMDXHSRTGRV-YLHGWYNBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 47

Number_Rings 6

Number_Bonds 87

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 13

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 3

logP 3.337

PSA 210.23

MR 167.502

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -319.76806

PM7_Total_Energy_ev -8159.01882

PM7_Electronic_Energy_ev -89540.47543

PM7_Dipole_Debye 11.66132

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.003

PM7_LUMO_Energy_ev -2.246

PM7_COSMO_Area_square_ang 561.05

PM7_COSMO_Volue_cubic_ang 711.68

PM7_Electron_Affinity_ev 2.246

PM7_Ionization_Energy_ev 9.003

PM7_Energy_Gap_ev 6.757

PM7_Global_Hardness_ev 3.3785

PM7_Global_Softness_ev 0.2959893443836022

PM7_Chemical_Potential_ev -5.6245

PM7_Electronigativity_ev 5.6245

PM7_Back_Donation_Energy_ev -0.844625

PM7_Electrophilicity_ev 4.681811491786296

OPENEYE_Name ~{N}-[(~{Z})-1-[(2~{S},4~{S})-4-[(2~{R},4~{S},5~{S},6~{S})-4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1~{H}-tetracen-2-yl]ethylideneamino]benzamide

SMILES c1ccc(cc1)C(=O)NN=C(C2(Cc3c(c(c4c(c3O)C(=O)c5cccc(c5C4=O)OC)O)C(C2)OC6CC(C(C(O6)C)O)N)O)C

Canonical_SMILES COc1cccc2c1C(=O)c1c(O)c3[C@@H](O[C@H]4C[C@H](N)[C@@H]([C@@H](O4)C)O)C[C@](Cc3c(c1C2=O)O)(O)/C(=NNC(=O)c1ccccc1)/C

InChI 1/C34H35N3O10/c1-15-28(38)20(35)12-23(46-15)47-22-14-34(44,16(2)36-37-33(43)17-8-5-4-6-9-17)13-19-25(22)32(42)27-26(30(19)40)29(39)18-10-7-11-21(45-3)24(18)31(27)41/h4-11,15,20,22-23,28,38,40,42,44H,12-14,35H2,1-3H3,(H,37,43)/f/h37H

InChI_3D 1S/C34H35N3O10/c1-15-28(38)20(35)12-23(46-15)47-22-14-34(44,16(2)36-37-33(43)17-8-5-4-6-9-17)13-19-25(22)32(42)27-26(30(19)40)29(39)18-10-7-11-21(45-3)24(18)31(27)41/h4-11,15,20,22-23,28,38,40,42,44H,12-14,35H2,1-3H3,(H,37,43)/b36-16-/t15-,20-,22-,23-,28+,34-/m0/s1

AuxInfo 1/1/N:33,32,34,1,2,3,4,6,7,5,8,25,23,24,29,22,13,9,14,27,16,26,30,10,15,11,12,28,19,17,20,18,21,31,36,35,37,44,38,42,39,43,40,45,46,41,47/E:(5,6)(8,9)/F:m/E:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d9;;d11;d6s7;;s14;d8s10;s11d14;s12d15;s9s11;s10s12;s13;;s14;;;s15s24;s25;s27;s28;s25;s22s23s24;s22;s29;;w22;s27;s21s35;d19;d20;d21;s29s30;s17;s18;s28;s31;s16s34;s26s30;s1;s2;s3;s4;s5;s6;s7;s8;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;s32;s32;s32;s33;s33;s33;s34;s34;s34;s36;s36;s37;s42;s43;s44;s45;/rC:.4699,6.4802,0;-.515,6.6536,0;.8177,5.5426,0;-8.6206,-3.6565,0;-8.6352,-2.651,0;-1.1586,5.8815,0;.174,4.7705,0;-7.7453,-4.1516,0;-7.7659,-2.1457,0;-6.89,-2.6397,0;-6.9121,-.6322,0;-6.0347,-1.1283,0;-.8174,4.936,0;-6.055,.8842,0;-5.1797,.3833,0;-6.8847,-3.6414,0;-6.9261,.373,0;-5.171,-.6191,0;-7.7808,-1.143,0;-6.029,-2.131,0;-1.4578,4.1679,0;-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;-6.0061,-5.134,0;-3.0835,3.5703,0;1.1236,-1.3417,0;-2.4431,4.3384,0;-8.6524,-.6529,0;-5.1591,-2.6242,0;-1.1127,3.2293,0;0,2.0104,0;-7.7973,.8639,0;-4.3006,-1.1114,0;2.5912,.7997,0;-6.3176,3.7345,0;-6.0145,-4.134,0;-2.5903,1.1954,0;.7901,6.8642,0;-.6868,7.1231,0;1.3105,5.458,0;-9.0507,-3.9115,0;-9.0704,-2.4048,0;-1.6511,5.9682,0;.3479,4.3017,0;-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;-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;-6.5061,-5.1382,0;-5.5061,-5.1298,0;-6.0019,-5.634,0;1.6161,-1.2553,0;.9521,-1.8113,0;-2.6156,4.8077,0;-8.2277,.6094,0;-3.8698,-.8576,0;2.9122,.4164,0;-6.8098,3.6464,0;

Duplicates DB11618_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11618_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11618_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11618_s0_p0.sdf

Formula	C₃₄H₃₅N₃O₁₀
MW	645.66
InChIKey	FBTUMDXHSRTGRV-YLHGWYNBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	47
Number_Rings	6
Number_Bonds	87
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	13
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	3
logP	3.337
PSA	210.23
MR	167.502
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-319.76806
PM7_Total_Energy_ev	-8159.01882
PM7_Electronic_Energy_ev	-89540.47543
PM7_Dipole_Debye	11.66132
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.003
PM7_LUMO_Energy_ev	-2.246
PM7_COSMO_Area_square_ang	561.05
PM7_COSMO_Volue_cubic_ang	711.68
PM7_Electron_Affinity_ev	2.246
PM7_Ionization_Energy_ev	9.003
PM7_Energy_Gap_ev	6.757
PM7_Global_Hardness_ev	3.3785
PM7_Global_Softness_ev	0.2959893443836022
PM7_Chemical_Potential_ev	-5.6245
PM7_Electronigativity_ev	5.6245
PM7_Back_Donation_Energy_ev	-0.844625
PM7_Electrophilicity_ev	4.681811491786296
OPENEYE_Name	~{N}-[(~{Z})-1-[(2~{S},4~{S})-4-[(2~{R},4~{S},5~{S},6~{S})-4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1~{H}-tetracen-2-yl]ethylideneamino]benzamide
SMILES	c1ccc(cc1)C(=O)NN=C(C2(Cc3c(c(c4c(c3O)C(=O)c5cccc(c5C4=O)OC)O)C(C2)OC6CC(C(C(O6)C)O)N)O)C
Canonical_SMILES	COc1cccc2c1C(=O)c1c(O)c3[C@@H](O[C@H]4C[C@H](N)[C@@H]([C@@H](O4)C)O)C[C@](Cc3c(c1C2=O)O)(O)/C(=NNC(=O)c1ccccc1)/C
InChI	1/C34H35N3O10/c1-15-28(38)20(35)12-23(46-15)47-22-14-34(44,16(2)36-37-33(43)17-8-5-4-6-9-17)13-19-25(22)32(42)27-26(30(19)40)29(39)18-10-7-11-21(45-3)24(18)31(27)41/h4-11,15,20,22-23,28,38,40,42,44H,12-14,35H2,1-3H3,(H,37,43)/f/h37H
InChI_3D	1S/C34H35N3O10/c1-15-28(38)20(35)12-23(46-15)47-22-14-34(44,16(2)36-37-33(43)17-8-5-4-6-9-17)13-19-25(22)32(42)27-26(30(19)40)29(39)18-10-7-11-21(45-3)24(18)31(27)41/h4-11,15,20,22-23,28,38,40,42,44H,12-14,35H2,1-3H3,(H,37,43)/b36-16-/t15-,20-,22-,23-,28+,34-/m0/s1
AuxInfo	1/1/N:33,32,34,1,2,3,4,6,7,5,8,25,23,24,29,22,13,9,14,27,16,26,30,10,15,11,12,28,19,17,20,18,21,31,36,35,37,44,38,42,39,43,40,45,46,41,47/E:(5,6)(8,9)/F:m/E:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d9;;d11;d6s7;;s14;d8s10;s11d14;s12d15;s9s11;s10s12;s13;;s14;;;s15s24;s25;s27;s28;s25;s22s23s24;s22;s29;;w22;s27;s21s35;d19;d20;d21;s29s30;s17;s18;s28;s31;s16s34;s26s30;s1;s2;s3;s4;s5;s6;s7;s8;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;s32;s32;s32;s33;s33;s33;s34;s34;s34;s36;s36;s37;s42;s43;s44;s45;/rC:.4699,6.4802,0;-.515,6.6536,0;.8177,5.5426,0;-8.6206,-3.6565,0;-8.6352,-2.651,0;-1.1586,5.8815,0;.174,4.7705,0;-7.7453,-4.1516,0;-7.7659,-2.1457,0;-6.89,-2.6397,0;-6.9121,-.6322,0;-6.0347,-1.1283,0;-.8174,4.936,0;-6.055,.8842,0;-5.1797,.3833,0;-6.8847,-3.6414,0;-6.9261,.373,0;-5.171,-.6191,0;-7.7808,-1.143,0;-6.029,-2.131,0;-1.4578,4.1679,0;-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;-6.0061,-5.134,0;-3.0835,3.5703,0;1.1236,-1.3417,0;-2.4431,4.3384,0;-8.6524,-.6529,0;-5.1591,-2.6242,0;-1.1127,3.2293,0;0,2.0104,0;-7.7973,.8639,0;-4.3006,-1.1114,0;2.5912,.7997,0;-6.3176,3.7345,0;-6.0145,-4.134,0;-2.5903,1.1954,0;.7901,6.8642,0;-.6868,7.1231,0;1.3105,5.458,0;-9.0507,-3.9115,0;-9.0704,-2.4048,0;-1.6511,5.9682,0;.3479,4.3017,0;-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;-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;-6.5061,-5.1382,0;-5.5061,-5.1298,0;-6.0019,-5.634,0;1.6161,-1.2553,0;.9521,-1.8113,0;-2.6156,4.8077,0;-8.2277,.6094,0;-3.8698,-.8576,0;2.9122,.4164,0;-6.8098,3.6464,0;
Duplicates	DB11618_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11618_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11618_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11618_s0_p0.sdf