CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12454_p0 (10212)

Formula C₃₇H₃₈F₃N₃O₈

MW 709.72

InChIKey VPAHZSUNBOYNQY-KTSXDLBNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 89

Number_Heavy_Atoms 51

Number_Rings 7

Number_Bonds 95

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 11

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 4.41

logP 4.9843

PSA 130.03

MR 186.35

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -396.34874

PM7_Total_Energy_ev -9375.00458

PM7_Electronic_Energy_ev -111835.87297

PM7_Dipole_Debye 3.35726

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.63

PM7_LUMO_Energy_ev -0.642

PM7_COSMO_Area_square_ang 530.65

PM7_COSMO_Volue_cubic_ang 816.31

PM7_Electron_Affinity_ev 0.642

PM7_Ionization_Energy_ev 8.63

PM7_Energy_Gap_ev 7.988

PM7_Global_Hardness_ev 3.994

PM7_Global_Softness_ev 0.25037556334501754

PM7_Chemical_Potential_ev -4.636

PM7_Electronigativity_ev 4.636

PM7_Back_Donation_Energy_ev -0.9985

PM7_Electrophilicity_ev 2.6905978968452677

OPENEYE_Name [(1~{R},2~{S},13~{R},14~{R},15~{S},16~{S},24~{R})-15,22-dihydroxy-21-methoxy-6,20,24-trimethyl-13-[[[(~{E})-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.0^{2,14}.0^{4,12}.0^{7,11}.0^{18,23}]tetracosa-4(12),5,7(11),18,20,22-hexaen-5-yl] acetate

SMILES c1cc(cc(c1)C(F)(F)F)C=CC(=O)NCC2c3c(c(c(c4c3OCO4)C)OC(=O)C)CC5N2C(C6Cc7cc(c(c(c7C5N6C)O)OC)C)O

Canonical_SMILES COc1c(C)cc2c(c1O)[C@@H]1[C@@H]3Cc4c([C@@H](N3[C@H]([C@H](C2)N1C)O)CNC(=O)/C=C/c1cccc(c1)C(F)(F)F)c1OCOc1c(c4OC(=O)C)C

InChI 1/C37H38F3N3O8/c1-17-11-21-13-25-36(47)43-24(30(42(25)4)28(21)31(46)32(17)48-5)14-23-29(35-34(49-16-50-35)18(2)33(23)51-19(3)44)26(43)15-41-27(45)10-9-20-7-6-8-22(12-20)37(38,39)40/h6-12,24-26,30,36,46-47H,13-16H2,1-5H3,(H,41,45)/f/h41H

InChI_3D 1S/C37H38F3N3O8/c1-17-11-21-13-25-36(47)43-24(30(42(25)4)28(21)31(46)32(17)48-5)14-23-29(35-34(49-16-50-35)18(2)33(23)51-19(3)44)26(43)15-41-27(45)10-9-20-7-6-8-22(12-20)37(38,39)40/h6-12,24-26,30,36,46-47H,13-16H2,1-5H3,(H,41,45)/b10-9+/t24-,25-,26-,30-,36-/m0/s1

AuxInfo 1/1/N:31,32,33,34,35,1,2,3,19,20,5,4,23,24,36,25,12,13,22,6,7,11,9,29,28,27,21,10,8,26,17,18,16,15,14,30,37,49,50,51,40,38,39,42,41,45,46,48,44,43,47/E:(38,39,40)/F:m/E:m/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d5;;d8;s7;d3s4;s5;;s8;s13d14;s9d13;d10;d12s17;s6;w19;s20;;s7;s9;;s10;s8;s23;s24s26;s28;s12;s13;s22;;;s27;s11;s26s28s34;s27s29s30;s21s36;d21;d22;s14s25;s15s25;s17;s30;s16s22;s18s35;s37;s37;s37;s1;s2;s3;s4;s5;s19;s20;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s40;s45;s46;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;6.8442,-4.983,0;.8675,.4975,0;5.9789,-4.4817,0;6.1786,-2.1839,0;6.5192,-3.124,0;5.1122,-4.9804,0;0,2.0104,0;7.711,-4.4842,0;8.1477,-2.534,0;6.8224,-1.4187,0;7.807,-1.5938,0;7.5038,-3.2991,0;6.8471,-2.983,0;7.7124,-3.4842,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;7.456,-5.7096,0;5.9804,-3.4817,0;5.8753,-3.8892,0;7.5841,.0088,0;4.2469,-4.4792,0;5.194,-2.0088,0;4.9804,-3.4803,0;4.8908,-3.7141,0;4.0402,-3.8209,0;9.2252,-5.3614,0;9.1322,-2.7091,0;7.7967,-6.6497,0;6.8008,-1.8995,0;10.0945,-3.1127,0;4.3287,-1.5075,0;0,3.0104,0;5.1554,-2.4957,0;3.2751,-3.177,0;3.4634,-1.0063,0;4.3316,.4925,0;6.4715,-5.5345,0;6.6847,-.4283,0;8.2778,-.7116,0;5.9804,-3.4817,0;2.698,-4.9438,0;8.0999,-4.9444,0;9.2292,-2.6114,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.8435,-5.483,0;1.7321,-.5038,0;2.6003,.995,0;6.4804,-3.4824,0;5.9811,-2.9817,0;6.308,-4.1398,0;5.7036,-4.3588,0;7.3198,.4332,0;7.9786,.3161,0;4.0752,-4.9488,0;5.3657,-1.5392,0;5.0665,-3.9728,0;5.0611,-4.1842,0;4.2895,-4.2543,0;9.4759,-4.9288,0;8.9746,-5.7941,0;9.6579,-5.612,0;9.2198,-2.2168,0;9.0447,-3.2014,0;9.6245,-2.7966,0;7.3266,-6.8201,0;8.2668,-6.4794,0;7.967,-7.1198,0;6.6304,-1.4295,0;6.9711,-2.3696,0;7.2709,-1.7292,0;9.8439,-3.5453,0;10.3451,-2.68,0;10.5272,-3.3633,0;4.0781,-1.9402,0;4.5793,-1.0749,0;3.03,-1.2556,0;5.5477,-3.2311,0;2.2284,-4.7721,0;

Duplicates DB12454_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12454_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12454_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12454_p0.sdf

Formula	C₃₇H₃₈F₃N₃O₈
MW	709.72
InChIKey	VPAHZSUNBOYNQY-KTSXDLBNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	89
Number_Heavy_Atoms	51
Number_Rings	7
Number_Bonds	95
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	11
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	4.41
logP	4.9843
PSA	130.03
MR	186.35
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-396.34874
PM7_Total_Energy_ev	-9375.00458
PM7_Electronic_Energy_ev	-111835.87297
PM7_Dipole_Debye	3.35726
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.63
PM7_LUMO_Energy_ev	-0.642
PM7_COSMO_Area_square_ang	530.65
PM7_COSMO_Volue_cubic_ang	816.31
PM7_Electron_Affinity_ev	0.642
PM7_Ionization_Energy_ev	8.63
PM7_Energy_Gap_ev	7.988
PM7_Global_Hardness_ev	3.994
PM7_Global_Softness_ev	0.25037556334501754
PM7_Chemical_Potential_ev	-4.636
PM7_Electronigativity_ev	4.636
PM7_Back_Donation_Energy_ev	-0.9985
PM7_Electrophilicity_ev	2.6905978968452677
OPENEYE_Name	[(1~{R},2~{S},13~{R},14~{R},15~{S},16~{S},24~{R})-15,22-dihydroxy-21-methoxy-6,20,24-trimethyl-13-[[[(~{E})-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.0^{2,14}.0^{4,12}.0^{7,11}.0^{18,23}]tetracosa-4(12),5,7(11),18,20,22-hexaen-5-yl] acetate
SMILES	c1cc(cc(c1)C(F)(F)F)C=CC(=O)NCC2c3c(c(c(c4c3OCO4)C)OC(=O)C)CC5N2C(C6Cc7cc(c(c(c7C5N6C)O)OC)C)O
Canonical_SMILES	COc1c(C)cc2c(c1O)[C@@H]1[C@@H]3Cc4c([C@@H](N3[C@H]([C@H](C2)N1C)O)CNC(=O)/C=C/c1cccc(c1)C(F)(F)F)c1OCOc1c(c4OC(=O)C)C
InChI	1/C37H38F3N3O8/c1-17-11-21-13-25-36(47)43-24(30(42(25)4)28(21)31(46)32(17)48-5)14-23-29(35-34(49-16-50-35)18(2)33(23)51-19(3)44)26(43)15-41-27(45)10-9-20-7-6-8-22(12-20)37(38,39)40/h6-12,24-26,30,36,46-47H,13-16H2,1-5H3,(H,41,45)/f/h41H
InChI_3D	1S/C37H38F3N3O8/c1-17-11-21-13-25-36(47)43-24(30(42(25)4)28(21)31(46)32(17)48-5)14-23-29(35-34(49-16-50-35)18(2)33(23)51-19(3)44)26(43)15-41-27(45)10-9-20-7-6-8-22(12-20)37(38,39)40/h6-12,24-26,30,36,46-47H,13-16H2,1-5H3,(H,41,45)/b10-9+/t24-,25-,26-,30-,36-/m0/s1
AuxInfo	1/1/N:31,32,33,34,35,1,2,3,19,20,5,4,23,24,36,25,12,13,22,6,7,11,9,29,28,27,21,10,8,26,17,18,16,15,14,30,37,49,50,51,40,38,39,42,41,45,46,48,44,43,47/E:(38,39,40)/F:m/E:m/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d5;;d8;s7;d3s4;s5;;s8;s13d14;s9d13;d10;d12s17;s6;w19;s20;;s7;s9;;s10;s8;s23;s24s26;s28;s12;s13;s22;;;s27;s11;s26s28s34;s27s29s30;s21s36;d21;d22;s14s25;s15s25;s17;s30;s16s22;s18s35;s37;s37;s37;s1;s2;s3;s4;s5;s19;s20;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s40;s45;s46;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;6.8442,-4.983,0;.8675,.4975,0;5.9789,-4.4817,0;6.1786,-2.1839,0;6.5192,-3.124,0;5.1122,-4.9804,0;0,2.0104,0;7.711,-4.4842,0;8.1477,-2.534,0;6.8224,-1.4187,0;7.807,-1.5938,0;7.5038,-3.2991,0;6.8471,-2.983,0;7.7124,-3.4842,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;7.456,-5.7096,0;5.9804,-3.4817,0;5.8753,-3.8892,0;7.5841,.0088,0;4.2469,-4.4792,0;5.194,-2.0088,0;4.9804,-3.4803,0;4.8908,-3.7141,0;4.0402,-3.8209,0;9.2252,-5.3614,0;9.1322,-2.7091,0;7.7967,-6.6497,0;6.8008,-1.8995,0;10.0945,-3.1127,0;4.3287,-1.5075,0;0,3.0104,0;5.1554,-2.4957,0;3.2751,-3.177,0;3.4634,-1.0063,0;4.3316,.4925,0;6.4715,-5.5345,0;6.6847,-.4283,0;8.2778,-.7116,0;5.9804,-3.4817,0;2.698,-4.9438,0;8.0999,-4.9444,0;9.2292,-2.6114,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.8435,-5.483,0;1.7321,-.5038,0;2.6003,.995,0;6.4804,-3.4824,0;5.9811,-2.9817,0;6.308,-4.1398,0;5.7036,-4.3588,0;7.3198,.4332,0;7.9786,.3161,0;4.0752,-4.9488,0;5.3657,-1.5392,0;5.0665,-3.9728,0;5.0611,-4.1842,0;4.2895,-4.2543,0;9.4759,-4.9288,0;8.9746,-5.7941,0;9.6579,-5.612,0;9.2198,-2.2168,0;9.0447,-3.2014,0;9.6245,-2.7966,0;7.3266,-6.8201,0;8.2668,-6.4794,0;7.967,-7.1198,0;6.6304,-1.4295,0;6.9711,-2.3696,0;7.2709,-1.7292,0;9.8439,-3.5453,0;10.3451,-2.68,0;10.5272,-3.3633,0;4.0781,-1.9402,0;4.5793,-1.0749,0;3.03,-1.2556,0;5.5477,-3.2311,0;2.2284,-4.7721,0;
Duplicates	DB12454_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12454_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12454_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12454_p0.sdf