CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00385 (380)

Formula C₃₄H₃₆F₃NO₁₃

MW 723.66

InChIKey ZOCKGBMQLCSHFP-GLAYEKRENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 51

Number_Rings 5

Number_Bonds 91

Rotat_Bonds 16

Unbranched_Chain 4

Chiral_Centers 6

ONatoms 14

HB_Donor 5

HB_Acceptor 9

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP 1.46

logP 2.8531

PSA 215.22

MR 166.919

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -660.63657

PM7_Total_Energy_ev -10085.2761

PM7_Electronic_Energy_ev -104539.53756

PM7_Dipole_Debye 4.49789

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.273

PM7_LUMO_Energy_ev -2.21

PM7_COSMO_Area_square_ang 639.04

PM7_COSMO_Volue_cubic_ang 779.19

PM7_Electron_Affinity_ev 2.21

PM7_Ionization_Energy_ev 9.273

PM7_Energy_Gap_ev 7.063

PM7_Global_Hardness_ev 3.5315

PM7_Global_Softness_ev 0.2831657935721365

PM7_Chemical_Potential_ev -5.7415

PM7_Electronigativity_ev 5.7415

PM7_Back_Donation_Energy_ev -0.882875

PM7_Electrophilicity_ev 4.667255026192836

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

SMILES c1cc2c(c(c1)OC)C(=O)c3c(c(c4c(c3O)C(CC(C4)(C(=O)COC(=O)CCCC)O)OC5CC(C(C(O5)C)O)NC(=O)C(F)(F)F)O)C2=O

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

InChI 1/C34H36F3NO13/c1-4-5-9-21(40)49-13-20(39)33(47)11-16-24(19(12-33)51-22-10-17(27(41)14(2)50-22)38-32(46)34(35,36)37)31(45)26-25(29(16)43)28(42)15-7-6-8-18(48-3)23(15)30(26)44/h6-8,14,17,19,22,27,41,43,45,47H,4-5,9-13H2,1-3H3,(H,38,46)/f/h38H

InChI_3D 1S/C34H36F3NO13/c1-4-5-9-21(40)49-13-20(39)33(47)11-16-24(19(12-33)51-22-10-17(27(41)14(2)50-22)38-32(46)34(35,36)37)31(45)26-25(29(16)43)28(42)15-7-6-8-18(48-3)23(15)30(26)44/h6-8,14,17,19,22,27,41,43,45,47H,4-5,9-13H2,1-3H3,(H,38,46)/t14-,17-,19-,22-,27+,33-/m0/s1

AuxInfo 1/1/N:28,27,29,32,33,1,2,3,31,20,18,19,30,24,4,8,22,10,21,15,17,25,5,9,6,7,23,13,11,14,12,16,26,34,49,50,51,35,38,40,44,36,42,37,43,39,45,46,47,41,48/E:(35,36,37)/F:m/E:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;;d6;;s8;d3s5;s6d8;s7d9;s4s6;s5s7;;;;s8;;;s9s19;s20;s22;s23;s20;s15s18s19;s24;;;s15;s17;s28;s31s32;s16;s16s22;d13;d14;d15;d16;d17;s24s25;s11;s12;s23;s26;s10s29;s17s30;s21s25;s34;s34;s34;s1;s2;s3;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s35;s42;s43;s44;s45;/rC:-7.1439,-3.3931,0;-7.1585,-2.3877,0;-6.2686,-3.8883,0;-6.2892,-1.8823,0;-5.4133,-2.3763,0;-5.4354,-.3688,0;-4.558,-.8649,0;-4.5783,1.1476,0;-3.703,.6467,0;-5.408,-3.378,0;-5.4494,.6364,0;-3.6943,-.3557,0;-6.3041,-.8796,0;-4.5523,-1.8677,0;-4.3574,3.4245,0;.7807,-2.281,0;-2.6937,5.4817,0;-4.5869,2.1533,0;-2.8375,2.1593,0;-.8675,.4975,0;-2.8364,1.1515,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-3.7127,2.6601,0;1.2132,2.441,0;-1.3349,9.2438,0;-4.5294,-4.8706,0;-4.0177,4.3651,0;-2.354,6.4222,0;-1.6746,8.3033,0;-2.0143,7.3628,0;1.4227,-3.0477,0;1.1236,-1.3417,0;-7.1758,-.3895,0;-3.6824,-2.3608,0;-5.3418,3.2484,0;-.2043,-2.4537,0;-2.049,4.7172,0;0,2.0104,0;-6.3206,1.1273,0;-2.8239,-.848,0;2.5912,.7997,0;-3.0724,3.4282,0;-4.5378,-3.8707,0;-3.678,5.3056,0;-1.852,1.3271,0;.656,-3.6897,0;2.1894,-2.4056,0;2.0647,-3.8144,0;-7.574,-3.6481,0;-7.5937,-2.1415,0;-6.2636,-4.3882,0;-5.0787,2.0634,0;-4.7598,2.6225,0;-2.6678,2.6296,0;-2.3449,2.0734,0;-1.0376,.0273,0;-1.36,.5838,0;-2.664,.6822,0;-.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;-.8647,9.074,0;-1.8052,9.4137,0;-1.1651,9.7141,0;-5.0294,-4.8748,0;-4.0294,-4.8664,0;-4.5252,-5.3706,0;-3.5475,4.1952,0;-4.488,4.5349,0;-1.8837,6.2524,0;-2.8243,6.5921,0;-2.1449,8.4731,0;-1.2043,8.1335,0;-1.544,7.1929,0;-2.4846,7.5326,0;1.6161,-1.2553,0;-6.751,.8727,0;-2.3931,-.5942,0;2.9122,.4164,0;-2.5797,3.3429,0;

Duplicates DB00385

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00385.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00385.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00385.sdf

Formula	C₃₄H₃₆F₃NO₁₃
MW	723.66
InChIKey	ZOCKGBMQLCSHFP-GLAYEKRENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	51
Number_Rings	5
Number_Bonds	91
Rotat_Bonds	16
Unbranched_Chain	4
Chiral_Centers	6
ONatoms	14
HB_Donor	5
HB_Acceptor	9
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	1.46
logP	2.8531
PSA	215.22
MR	166.919
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-660.63657
PM7_Total_Energy_ev	-10085.2761
PM7_Electronic_Energy_ev	-104539.53756
PM7_Dipole_Debye	4.49789
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.273
PM7_LUMO_Energy_ev	-2.21
PM7_COSMO_Area_square_ang	639.04
PM7_COSMO_Volue_cubic_ang	779.19
PM7_Electron_Affinity_ev	2.21
PM7_Ionization_Energy_ev	9.273
PM7_Energy_Gap_ev	7.063
PM7_Global_Hardness_ev	3.5315
PM7_Global_Softness_ev	0.2831657935721365
PM7_Chemical_Potential_ev	-5.7415
PM7_Electronigativity_ev	5.7415
PM7_Back_Donation_Energy_ev	-0.882875
PM7_Electrophilicity_ev	4.667255026192836
OPENEYE_Name	[2-oxo-2-[(2~{S},4~{S})-2,5,12-trihydroxy-4-[(2~{R},4~{S},5~{S},6~{S})-5-hydroxy-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]tetrahydropyran-2-yl]oxy-7-methoxy-6,11-dioxo-3,4-dihydro-1~{H}-tetracen-2-yl]ethyl] pentanoate
SMILES	c1cc2c(c(c1)OC)C(=O)c3c(c(c4c(c3O)C(CC(C4)(C(=O)COC(=O)CCCC)O)OC5CC(C(C(O5)C)O)NC(=O)C(F)(F)F)O)C2=O
Canonical_SMILES	CCCCC(=O)OCC(=O)[C@@]1(O)C[C@H](O[C@H]2C[C@H](NC(=O)C(F)(F)F)[C@@H]([C@@H](O2)C)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC
InChI	1/C34H36F3NO13/c1-4-5-9-21(40)49-13-20(39)33(47)11-16-24(19(12-33)51-22-10-17(27(41)14(2)50-22)38-32(46)34(35,36)37)31(45)26-25(29(16)43)28(42)15-7-6-8-18(48-3)23(15)30(26)44/h6-8,14,17,19,22,27,41,43,45,47H,4-5,9-13H2,1-3H3,(H,38,46)/f/h38H
InChI_3D	1S/C34H36F3NO13/c1-4-5-9-21(40)49-13-20(39)33(47)11-16-24(19(12-33)51-22-10-17(27(41)14(2)50-22)38-32(46)34(35,36)37)31(45)26-25(29(16)43)28(42)15-7-6-8-18(48-3)23(15)30(26)44/h6-8,14,17,19,22,27,41,43,45,47H,4-5,9-13H2,1-3H3,(H,38,46)/t14-,17-,19-,22-,27+,33-/m0/s1
AuxInfo	1/1/N:28,27,29,32,33,1,2,3,31,20,18,19,30,24,4,8,22,10,21,15,17,25,5,9,6,7,23,13,11,14,12,16,26,34,49,50,51,35,38,40,44,36,42,37,43,39,45,46,47,41,48/E:(35,36,37)/F:m/E:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;;d6;;s8;d3s5;s6d8;s7d9;s4s6;s5s7;;;;s8;;;s9s19;s20;s22;s23;s20;s15s18s19;s24;;;s15;s17;s28;s31s32;s16;s16s22;d13;d14;d15;d16;d17;s24s25;s11;s12;s23;s26;s10s29;s17s30;s21s25;s34;s34;s34;s1;s2;s3;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s35;s42;s43;s44;s45;/rC:-7.1439,-3.3931,0;-7.1585,-2.3877,0;-6.2686,-3.8883,0;-6.2892,-1.8823,0;-5.4133,-2.3763,0;-5.4354,-.3688,0;-4.558,-.8649,0;-4.5783,1.1476,0;-3.703,.6467,0;-5.408,-3.378,0;-5.4494,.6364,0;-3.6943,-.3557,0;-6.3041,-.8796,0;-4.5523,-1.8677,0;-4.3574,3.4245,0;.7807,-2.281,0;-2.6937,5.4817,0;-4.5869,2.1533,0;-2.8375,2.1593,0;-.8675,.4975,0;-2.8364,1.1515,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-3.7127,2.6601,0;1.2132,2.441,0;-1.3349,9.2438,0;-4.5294,-4.8706,0;-4.0177,4.3651,0;-2.354,6.4222,0;-1.6746,8.3033,0;-2.0143,7.3628,0;1.4227,-3.0477,0;1.1236,-1.3417,0;-7.1758,-.3895,0;-3.6824,-2.3608,0;-5.3418,3.2484,0;-.2043,-2.4537,0;-2.049,4.7172,0;0,2.0104,0;-6.3206,1.1273,0;-2.8239,-.848,0;2.5912,.7997,0;-3.0724,3.4282,0;-4.5378,-3.8707,0;-3.678,5.3056,0;-1.852,1.3271,0;.656,-3.6897,0;2.1894,-2.4056,0;2.0647,-3.8144,0;-7.574,-3.6481,0;-7.5937,-2.1415,0;-6.2636,-4.3882,0;-5.0787,2.0634,0;-4.7598,2.6225,0;-2.6678,2.6296,0;-2.3449,2.0734,0;-1.0376,.0273,0;-1.36,.5838,0;-2.664,.6822,0;-.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;-.8647,9.074,0;-1.8052,9.4137,0;-1.1651,9.7141,0;-5.0294,-4.8748,0;-4.0294,-4.8664,0;-4.5252,-5.3706,0;-3.5475,4.1952,0;-4.488,4.5349,0;-1.8837,6.2524,0;-2.8243,6.5921,0;-2.1449,8.4731,0;-1.2043,8.1335,0;-1.544,7.1929,0;-2.4846,7.5326,0;1.6161,-1.2553,0;-6.751,.8727,0;-2.3931,-.5942,0;2.9122,.4164,0;-2.5797,3.3429,0;
Duplicates	DB00385
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00385.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00385.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00385.sdf