CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12454_p7 (10213)

Formula C₃₇H₃₉F₃N₃O₈

MW 710.73

InChIKey VPAHZSUNBOYNQY-HGPBRQONNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 90

Number_Heavy_Atoms 51

Number_Rings 7

Number_Bonds 96

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 11

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 4.41

logP 5.1985

PSA 131.23

MR 187.312

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -279.31538

PM7_Total_Energy_ev -9383.22181

PM7_Electronic_Energy_ev -111540.56942

PM7_Dipole_Debye 8.10083

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.384

PM7_LUMO_Energy_ev -3.105

PM7_COSMO_Area_square_ang 542.79

PM7_COSMO_Volue_cubic_ang 817.19

PM7_Electron_Affinity_ev 3.105

PM7_Ionization_Energy_ev 11.384

PM7_Energy_Gap_ev 8.279

PM7_Global_Hardness_ev 4.1395

PM7_Global_Softness_ev 0.24157506945283247

PM7_Chemical_Potential_ev -7.2445

PM7_Electronigativity_ev 7.2445

PM7_Back_Donation_Energy_ev -1.034875

PM7_Electrophilicity_ev 6.339265641985747

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-24-aza-14-azoniahexacyclo[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)CC5[NH+]2C(C6Cc7cc(c(c(c7C5N6C)O)OC)C)O

Canonical_SMILES COc1c(C)cc2c(c1O)[C@@H]1[C@@H]3Cc4c(OC(=O)C)c(C)c5c(c4[C@@H]([N@H+]3[C@H]([C@H](C2)N1C)O)CNC(=O)/C=C/c1cccc(c1)C(F)(F)F)OCO5

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)/p+1/fC37H39F3N3O8/h41,43H/q+1

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)/p+1/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:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s39;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;-.7971,-6.4719,0;.8675,.4975,0;.0696,-5.9731,0;-.1234,-3.6747,0;-.4667,-4.6139,0;.9349,-6.4744,0;0,2.0104,0;-1.6624,-5.9706,0;-2.0935,-4.0192,0;-.765,-2.9077,0;-1.7501,-3.08,0;-1.4518,-4.7861,0;-.7942,-4.4719,0;-1.661,-4.9706,0;1.7328,-.0038,0;1.7313,-1.0038,0;2.5966,-1.505,0;-1.411,-7.1967,0;.0711,-4.9731,0;.1749,-5.3809,0;-1.5226,-1.478,0;1.8017,-5.9756,0;.8617,-3.5025,0;1.0711,-4.9746,0;1.16,-5.2087,0;2.0103,-5.318,0;-3.1792,-6.8434,0;-3.0785,-4.1914,0;-1.7544,-8.1359,0;-.7447,-3.3886,0;-4.042,-4.5922,0;1.7284,-3.0038,0;0,3.0104,0;.8988,-3.9895,0;2.7772,-4.6763,0;2.5952,-2.505,0;3.4634,-1.0063,0;-.426,-7.0245,0;-.6244,-1.9177,0;-2.2183,-2.1963,0;.0711,-4.9731,0;3.3492,-6.4448,0;-2.0527,-6.4297,0;-3.1753,-4.0934,0;-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;-.7979,-6.9719,0;2.1662,.2456,0;1.298,-1.2531,0;.0718,-4.4731,0;-.4289,-4.9724,0;-.2584,-5.6303,0;.3453,-5.851,0;-1.257,-1.0544,0;-1.9161,-1.1696,0;1.972,-6.4457,0;.6914,-3.0324,0;.9835,-5.4669,0;.9883,-5.6783,0;1.7596,-5.7506,0;-3.4286,-6.41,0;-2.9299,-7.2768,0;-3.6126,-7.0928,0;-3.1646,-3.6988,0;-2.9924,-4.6839,0;-3.5711,-4.2775,0;-1.2848,-8.3076,0;-2.224,-7.9642,0;-1.9261,-8.6055,0;-.5731,-2.919,0;-1.2143,-3.2169,0;-.9164,-3.8582,0;-4.2914,-4.1588,0;-3.7926,-5.0255,0;-4.4754,-4.8415,0;1.9778,-3.4371,0;1.4791,-2.5704,0;3.0278,-2.7556,0;.5044,-4.7238,0;3.8193,-6.2745,0;2.6911,-4.1838,0;

Duplicates DB12454_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12454_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12454_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12454_p7.sdf

Formula	C₃₇H₃₉F₃N₃O₈
MW	710.73
InChIKey	VPAHZSUNBOYNQY-HGPBRQONNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	90
Number_Heavy_Atoms	51
Number_Rings	7
Number_Bonds	96
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	11
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	4.41
logP	5.1985
PSA	131.23
MR	187.312
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-279.31538
PM7_Total_Energy_ev	-9383.22181
PM7_Electronic_Energy_ev	-111540.56942
PM7_Dipole_Debye	8.10083
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.384
PM7_LUMO_Energy_ev	-3.105
PM7_COSMO_Area_square_ang	542.79
PM7_COSMO_Volue_cubic_ang	817.19
PM7_Electron_Affinity_ev	3.105
PM7_Ionization_Energy_ev	11.384
PM7_Energy_Gap_ev	8.279
PM7_Global_Hardness_ev	4.1395
PM7_Global_Softness_ev	0.24157506945283247
PM7_Chemical_Potential_ev	-7.2445
PM7_Electronigativity_ev	7.2445
PM7_Back_Donation_Energy_ev	-1.034875
PM7_Electrophilicity_ev	6.339265641985747
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-24-aza-14-azoniahexacyclo[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)CC5[NH+]2C(C6Cc7cc(c(c(c7C5N6C)O)OC)C)O
Canonical_SMILES	COc1c(C)cc2c(c1O)[C@@H]1[C@@H]3Cc4c(OC(=O)C)c(C)c5c(c4[C@@H]([N@H+]3[C@H]([C@H](C2)N1C)O)CNC(=O)/C=C/c1cccc(c1)C(F)(F)F)OCO5
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)/p+1/fC37H39F3N3O8/h41,43H/q+1
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)/p+1/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:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s39;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;-.7971,-6.4719,0;.8675,.4975,0;.0696,-5.9731,0;-.1234,-3.6747,0;-.4667,-4.6139,0;.9349,-6.4744,0;0,2.0104,0;-1.6624,-5.9706,0;-2.0935,-4.0192,0;-.765,-2.9077,0;-1.7501,-3.08,0;-1.4518,-4.7861,0;-.7942,-4.4719,0;-1.661,-4.9706,0;1.7328,-.0038,0;1.7313,-1.0038,0;2.5966,-1.505,0;-1.411,-7.1967,0;.0711,-4.9731,0;.1749,-5.3809,0;-1.5226,-1.478,0;1.8017,-5.9756,0;.8617,-3.5025,0;1.0711,-4.9746,0;1.16,-5.2087,0;2.0103,-5.318,0;-3.1792,-6.8434,0;-3.0785,-4.1914,0;-1.7544,-8.1359,0;-.7447,-3.3886,0;-4.042,-4.5922,0;1.7284,-3.0038,0;0,3.0104,0;.8988,-3.9895,0;2.7772,-4.6763,0;2.5952,-2.505,0;3.4634,-1.0063,0;-.426,-7.0245,0;-.6244,-1.9177,0;-2.2183,-2.1963,0;.0711,-4.9731,0;3.3492,-6.4448,0;-2.0527,-6.4297,0;-3.1753,-4.0934,0;-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;-.7979,-6.9719,0;2.1662,.2456,0;1.298,-1.2531,0;.0718,-4.4731,0;-.4289,-4.9724,0;-.2584,-5.6303,0;.3453,-5.851,0;-1.257,-1.0544,0;-1.9161,-1.1696,0;1.972,-6.4457,0;.6914,-3.0324,0;.9835,-5.4669,0;.9883,-5.6783,0;1.7596,-5.7506,0;-3.4286,-6.41,0;-2.9299,-7.2768,0;-3.6126,-7.0928,0;-3.1646,-3.6988,0;-2.9924,-4.6839,0;-3.5711,-4.2775,0;-1.2848,-8.3076,0;-2.224,-7.9642,0;-1.9261,-8.6055,0;-.5731,-2.919,0;-1.2143,-3.2169,0;-.9164,-3.8582,0;-4.2914,-4.1588,0;-3.7926,-5.0255,0;-4.4754,-4.8415,0;1.9778,-3.4371,0;1.4791,-2.5704,0;3.0278,-2.7556,0;.5044,-4.7238,0;3.8193,-6.2745,0;2.6911,-4.1838,0;
Duplicates	DB12454_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12454_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12454_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12454_p7.sdf