CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11617_p0 (9326)

Formula C₄₂H₅₃NO₁₅

MW 811.88

InChIKey USZYSDMBJDPRIF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 111

Number_Heavy_Atoms 58

Number_Rings 7

Number_Bonds 117

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 13

ONatoms 16

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 13

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 16

Lipinski_Violations 2

XLogP3 0

XLogP 2.8

logP 3.1577

PSA 217.05

MR 203.506

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -596.5076

PM7_Total_Energy_ev -10490.03207

PM7_Electronic_Energy_ev -129019.05621

PM7_Dipole_Debye 7.96106

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.619

PM7_LUMO_Energy_ev -2.099

PM7_COSMO_Area_square_ang 709.14

PM7_COSMO_Volue_cubic_ang 940.91

PM7_Electron_Affinity_ev 2.099

PM7_Ionization_Energy_ev 8.619

PM7_Energy_Gap_ev 6.52

PM7_Global_Hardness_ev 3.26

PM7_Global_Softness_ev 0.3067484662576687

PM7_Chemical_Potential_ev -5.359

PM7_Electronigativity_ev 5.359

PM7_Back_Donation_Energy_ev -0.815

PM7_Electrophilicity_ev 4.404736349693252

OPENEYE_Name methyl (1~{R},2~{R},4~{S})-4-[(2~{R},4~{S},5~{S},6~{S})-4-(dimethylamino)-5-[(2~{S},4~{S},5~{S},6~{S})-4-hydroxy-6-methyl-5-[(2~{R},6~{S})-6-methyl-5-oxo-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-6-methyl-tetrahydropyran-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1~{H}-tetracene-1-carboxylate

SMILES c1cc2c(c(c1)O)C(=O)c3c(cc4c(c3O)C(CC(C4C(=O)OC)(CC)O)OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)OC7CCC(=O)C(O7)C)O)N(C)C)C2=O

Canonical_SMILES COC(=O)[C@@H]1c2cc3c(c(c2[C@H](C[C@]1(O)CC)O[C@@H]1O[C@@H](C)[C@H]([C@H](C1)N(C)C)O[C@H]1C[C@H](O)[C@@H]([C@@H](O1)C)O[C@H]1CCC(=O)[C@@H](O1)C)O)C(=O)c1c(C3=O)cccc1O

InChI 1/C42H53NO15/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29/h9-11,14,18-20,24,27-31,35,39-40,45-46,49,51H,8,12-13,15-17H2,1-7H3

InChI_3D 1S/C42H53NO15/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29/h9-11,14,18-20,24,27-31,35,39-40,45-46,49,51H,8,12-13,15-17H2,1-7H3/t18-,19-,20-,24-,27-,28-,29-,30-,31-,35-,39+,40+,42+/m0/s1

AuxInfo 1/0/N:38,35,36,37,39,40,41,42,1,2,3,17,18,4,20,21,19,24,29,30,5,9,6,25,15,11,26,23,31,32,33,7,10,8,22,13,14,12,27,28,16,34,43,46,51,53,44,45,52,47,54,55,48,49,50,56,58,57/E:(5,6)/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;d5;s6;s4;d9;d3s7;d8s10;s5s6;s7s8;;;s15;s17;;;;s9s16;s10s19;s15;s20;s21;s25;s26;s27;s28;s18;s20;s21;s19s22;s24;s29;s30;;;;;s34s38;s25s39s40;d13;d14;d15;d16;s24s31;s29s32;s30s33;s11;s12;s26;s34;s16s41;s23s32;s27s33;s28s31;s1;s2;s3;s4;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s51;s52;s53;s54;/rC:2.7858,17.4268,0;3.661,16.9315,0;1.9164,16.9215,0;5.4076,13.929,0;3.658,15.926,0;4.533,14.4247,0;2.7892,15.4196,0;3.6617,13.918,0;5.4088,12.919,0;4.5344,12.4166,0;1.9221,15.921,0;3.6649,12.9154,0;4.5309,15.4324,0;2.7934,14.4196,0;-.8675,.4975,0;6.879,14.0631,0;;.8675,.4975,0;5.4027,10.9056,0;2.7142,9.341,0;1.8686,5.0865,0;6.2812,12.4184,0;4.5324,11.4137,0;-.8675,1.5027,0;1.8466,8.8436,0;2.2033,4.1442,0;1.8378,7.8436,0;1.5589,3.3794,0;2.7053,7.3358,0;.5699,3.5588,0;.8675,1.5027,0;3.5817,8.8332,0;.8795,5.2659,0;6.277,11.408,0;-1.852,1.3271,0;3.817,5.9843,0;-.4151,3.3861,0;8.9868,11.8763,0;-.2273,7.6142,0;-.5164,9.322,0;6.5776,15.7687,0;8.0014,11.706,0;.1211,8.5515,0;5.3942,15.9372,0;1.9283,13.9179,0;-1.7328,-.0038,0;7.8638,14.2372,0;0,2.0104,0;3.5817,7.8281,0;.2251,4.503,0;1.0573,15.4188,0;2.8003,12.4128,0;3.3229,2.7992,0;6.8711,9.7619,0;6.2359,14.8289,0;3.9274,9.7716,0;1.228,6.2032,0;1.2132,2.441,0;2.7829,17.9268,0;4.0933,17.1828,0;1.4823,17.1696,0;5.8395,14.181,0;.321,-.3833,0;-.321,-.3833,0;1.36,.5838,0;1.0376,.0273,0;5.7229,10.5216,0;5.0798,10.5238,0;2.3943,9.7253,0;3.0374,9.7224,0;2.3616,5.17,0;1.8715,5.5865,0;6.7734,12.3307,0;4.0403,11.502,0;-1.0404,1.9719,0;1.6779,9.3142,0;2.6377,4.3916,0;1.3461,7.9342,0;1.9912,3.1281,0;2.381,6.9554,0;.5684,3.0588,0;1.3597,1.4149,0;4.0739,8.7454,0;.4487,5.5197,0;-1.9398,1.8193,0;-1.7642,.8349,0;-2.3442,1.2393,0;4.2032,6.3019,0;3.4308,5.6666,0;4.1346,5.5981,0;-.3288,2.8936,0;-.5015,3.8786,0;-.9076,3.2997,0;8.9017,12.369,0;9.072,11.3836,0;9.4795,11.9614,0;-.696,7.7884,0;.2413,7.44,0;-.4016,7.1455,0;-.9016,9.0032,0;-.1311,9.6407,0;-.8351,9.7072,0;6.1077,15.9396,0;7.0475,15.5979,0;6.7484,16.2386,0;7.9163,12.1987,0;8.0866,11.2133,0;1.0586,14.9188,0;2.8018,11.9128,0;3.8156,2.8841,0;7.3632,9.6738,0;

Duplicates DB11617_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11617_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11617_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11617_p0.sdf

Formula	C₄₂H₅₃NO₁₅
MW	811.88
InChIKey	USZYSDMBJDPRIF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	111
Number_Heavy_Atoms	58
Number_Rings	7
Number_Bonds	117
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	13
ONatoms	16
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	13
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	16
Lipinski_Violations	2
XLogP3	0
XLogP	2.8
logP	3.1577
PSA	217.05
MR	203.506
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-596.5076
PM7_Total_Energy_ev	-10490.03207
PM7_Electronic_Energy_ev	-129019.05621
PM7_Dipole_Debye	7.96106
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.619
PM7_LUMO_Energy_ev	-2.099
PM7_COSMO_Area_square_ang	709.14
PM7_COSMO_Volue_cubic_ang	940.91
PM7_Electron_Affinity_ev	2.099
PM7_Ionization_Energy_ev	8.619
PM7_Energy_Gap_ev	6.52
PM7_Global_Hardness_ev	3.26
PM7_Global_Softness_ev	0.3067484662576687
PM7_Chemical_Potential_ev	-5.359
PM7_Electronigativity_ev	5.359
PM7_Back_Donation_Energy_ev	-0.815
PM7_Electrophilicity_ev	4.404736349693252
OPENEYE_Name	methyl (1~{R},2~{R},4~{S})-4-[(2~{R},4~{S},5~{S},6~{S})-4-(dimethylamino)-5-[(2~{S},4~{S},5~{S},6~{S})-4-hydroxy-6-methyl-5-[(2~{R},6~{S})-6-methyl-5-oxo-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-6-methyl-tetrahydropyran-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1~{H}-tetracene-1-carboxylate
SMILES	c1cc2c(c(c1)O)C(=O)c3c(cc4c(c3O)C(CC(C4C(=O)OC)(CC)O)OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)OC7CCC(=O)C(O7)C)O)N(C)C)C2=O
Canonical_SMILES	COC(=O)[C@@H]1c2cc3c(c(c2[C@H](C[C@]1(O)CC)O[C@@H]1O[C@@H](C)[C@H]([C@H](C1)N(C)C)O[C@H]1C[C@H](O)[C@@H]([C@@H](O1)C)O[C@H]1CCC(=O)[C@@H](O1)C)O)C(=O)c1c(C3=O)cccc1O
InChI	1/C42H53NO15/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29/h9-11,14,18-20,24,27-31,35,39-40,45-46,49,51H,8,12-13,15-17H2,1-7H3
InChI_3D	1S/C42H53NO15/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29/h9-11,14,18-20,24,27-31,35,39-40,45-46,49,51H,8,12-13,15-17H2,1-7H3/t18-,19-,20-,24-,27-,28-,29-,30-,31-,35-,39+,40+,42+/m0/s1
AuxInfo	1/0/N:38,35,36,37,39,40,41,42,1,2,3,17,18,4,20,21,19,24,29,30,5,9,6,25,15,11,26,23,31,32,33,7,10,8,22,13,14,12,27,28,16,34,43,46,51,53,44,45,52,47,54,55,48,49,50,56,58,57/E:(5,6)/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;d5;s6;s4;d9;d3s7;d8s10;s5s6;s7s8;;;s15;s17;;;;s9s16;s10s19;s15;s20;s21;s25;s26;s27;s28;s18;s20;s21;s19s22;s24;s29;s30;;;;;s34s38;s25s39s40;d13;d14;d15;d16;s24s31;s29s32;s30s33;s11;s12;s26;s34;s16s41;s23s32;s27s33;s28s31;s1;s2;s3;s4;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s51;s52;s53;s54;/rC:2.7858,17.4268,0;3.661,16.9315,0;1.9164,16.9215,0;5.4076,13.929,0;3.658,15.926,0;4.533,14.4247,0;2.7892,15.4196,0;3.6617,13.918,0;5.4088,12.919,0;4.5344,12.4166,0;1.9221,15.921,0;3.6649,12.9154,0;4.5309,15.4324,0;2.7934,14.4196,0;-.8675,.4975,0;6.879,14.0631,0;;.8675,.4975,0;5.4027,10.9056,0;2.7142,9.341,0;1.8686,5.0865,0;6.2812,12.4184,0;4.5324,11.4137,0;-.8675,1.5027,0;1.8466,8.8436,0;2.2033,4.1442,0;1.8378,7.8436,0;1.5589,3.3794,0;2.7053,7.3358,0;.5699,3.5588,0;.8675,1.5027,0;3.5817,8.8332,0;.8795,5.2659,0;6.277,11.408,0;-1.852,1.3271,0;3.817,5.9843,0;-.4151,3.3861,0;8.9868,11.8763,0;-.2273,7.6142,0;-.5164,9.322,0;6.5776,15.7687,0;8.0014,11.706,0;.1211,8.5515,0;5.3942,15.9372,0;1.9283,13.9179,0;-1.7328,-.0038,0;7.8638,14.2372,0;0,2.0104,0;3.5817,7.8281,0;.2251,4.503,0;1.0573,15.4188,0;2.8003,12.4128,0;3.3229,2.7992,0;6.8711,9.7619,0;6.2359,14.8289,0;3.9274,9.7716,0;1.228,6.2032,0;1.2132,2.441,0;2.7829,17.9268,0;4.0933,17.1828,0;1.4823,17.1696,0;5.8395,14.181,0;.321,-.3833,0;-.321,-.3833,0;1.36,.5838,0;1.0376,.0273,0;5.7229,10.5216,0;5.0798,10.5238,0;2.3943,9.7253,0;3.0374,9.7224,0;2.3616,5.17,0;1.8715,5.5865,0;6.7734,12.3307,0;4.0403,11.502,0;-1.0404,1.9719,0;1.6779,9.3142,0;2.6377,4.3916,0;1.3461,7.9342,0;1.9912,3.1281,0;2.381,6.9554,0;.5684,3.0588,0;1.3597,1.4149,0;4.0739,8.7454,0;.4487,5.5197,0;-1.9398,1.8193,0;-1.7642,.8349,0;-2.3442,1.2393,0;4.2032,6.3019,0;3.4308,5.6666,0;4.1346,5.5981,0;-.3288,2.8936,0;-.5015,3.8786,0;-.9076,3.2997,0;8.9017,12.369,0;9.072,11.3836,0;9.4795,11.9614,0;-.696,7.7884,0;.2413,7.44,0;-.4016,7.1455,0;-.9016,9.0032,0;-.1311,9.6407,0;-.8351,9.7072,0;6.1077,15.9396,0;7.0475,15.5979,0;6.7484,16.2386,0;7.9163,12.1987,0;8.0866,11.2133,0;1.0586,14.9188,0;2.8018,11.9128,0;3.8156,2.8841,0;7.3632,9.6738,0;
Duplicates	DB11617_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11617_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11617_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11617_p0.sdf