CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15204 (12305)

Formula C₂₃H₂₀F₂N₅O₅PS

MW 547.48

InChIKey SYTNEMZCCLUTNX-WUSLAWIHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 10

HB_Donor 2

HB_Acceptor 7

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.27

logP 4.33408

PSA 181.43

MR 128.265

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -190.43437

PM7_Total_Energy_ev -6785.60888

PM7_Electronic_Energy_ev -61144.80356

PM7_Dipole_Debye 4.15429

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.21

PM7_LUMO_Energy_ev -1.281

PM7_COSMO_Area_square_ang 461.05

PM7_COSMO_Volue_cubic_ang 589.7

PM7_Electron_Affinity_ev 1.281

PM7_Ionization_Energy_ev 9.21

PM7_Energy_Gap_ev 7.929

PM7_Global_Hardness_ev 3.9645

PM7_Global_Softness_ev 0.2522386177323748

PM7_Chemical_Potential_ev -5.2455

PM7_Electronigativity_ev 5.2455

PM7_Back_Donation_Energy_ev -0.991125

PM7_Electrophilicity_ev 3.4702068671963677

OPENEYE_Name [(1~{R},2~{R})-2-[4-(4-cyanophenyl)thiazol-2-yl]-1-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-ylmethyl)propoxy]methyl dihydrogen phosphate

SMILES C(#N)c1ccc(cc1)c2csc(n2)C(C)C(c3ccc(cc3F)F)(Cn4cncn4)OCOP(=O)(O)O

Canonical_SMILES N#Cc1ccc(cc1)c1csc(n1)[C@@H]([C@@](c1ccc(cc1F)F)(Cn1cncn1)OCOP(=O)(O)O)C

InChI 1/C23H20F2N5O5PS/c1-15(22-29-21(10-37-22)17-4-2-16(9-26)3-5-17)23(11-30-13-27-12-28-30,34-14-35-36(31,32)33)19-7-6-18(24)8-20(19)25/h2-8,10,12-13,15H,11,14H2,1H3,(H2,31,32,33)/f/h31-32H

InChI_3D 1S/C23H20F2N5O5PS/c1-15(22-29-21(10-37-22)17-4-2-16(9-26)3-5-17)23(11-30-13-27-12-28-30,34-14-35-36(31,32)33)19-7-6-18(24)8-20(19)25/h2-8,10,12-13,15H,11,14H2,1H3,(H2,31,32,33)/t15-,23+/m0/s1

AuxInfo 1/1/N:19,2,3,4,5,7,6,8,1,9,20,10,11,21,22,12,13,15,14,16,17,18,23,34,35,24,25,26,27,28,29,30,31,32,33,36,37/E:(2,3)(4,5)(31,32,33)/F:19,2,3,4,5,7,6,8,1,9,20,10,11,21,22,12,13,15,14,16,17,18,23,34,35,24,25,26,27,28,30,31,29,32,33,36,37/E:(2,3)(4,5)(31,32)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOFFPSHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;d6;;;;;s1s2d3;s4d5;s6;s7d8;s8d14;d9s13;;;;;s18s19;s14s20s22;t1;s10d11;d10;s17d18;s11s20s26;;;;s21s23;s21;s15;s16;d29s30s31s33;s9s18;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s21;s21;s22;s30;s31;/rC:-2.3616,-3.2414,0;-2.1809,-1.5202,0;-.7786,-2.5419,0;-1.589,-.7077,0;-.1867,-1.7294,0;3.0788,-.8418,0;3.3865,-1.7933,0;5.039,-1.2641,0;-.3065,.9519,0;6.7408,2.1837,0;5.4312,3.1333,0;-1.7727,-2.4331,0;-.5889,-.8082,0;3.7546,-.0977,0;4.3632,-2.0082,0;4.7381,-.305,0;;1.3131,.9519,0;1.9568,2.2111,0;4.1675,1.8752,0;2.6005,3.4703,0;2.2646,1.2597,0;3.216,1.5674,0;-2.9504,-4.0496,0;6.4311,3.1362,0;5.932,1.5929,0;1.0014,0,0;5.119,2.1829,0;1.6773,6.3247,0;2.9365,5.681,0;1.0335,5.0655,0;2.9083,2.5189,0;2.2928,4.4218,0;4.6667,-2.961,0;5.4104,.4352,0;1.985,5.3733,0;.5007,1.5426,0;-2.6782,-1.468,0;-.5765,-2.9992,0;-1.7931,-.2513,0;.3104,-1.7838,0;2.59,-.7364,0;3.0504,-2.1634,0;5.5273,-1.3716,0;-.7821,1.1062,0;7.2165,2.0299,0;5.1374,3.5379,0;2.4325,2.365,0;1.4811,2.0572,0;1.8029,2.6869,0;4.3214,1.3994,0;4.0136,2.3509,0;2.1248,3.3165,0;3.0763,3.6242,0;2.4184,.7839,0;3.0411,6.17,0;.9289,4.5766,0;

Duplicates DB15204

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15204.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15204.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15204.sdf

Formula	C₂₃H₂₀F₂N₅O₅PS
MW	547.48
InChIKey	SYTNEMZCCLUTNX-WUSLAWIHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	10
HB_Donor	2
HB_Acceptor	7
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.27
logP	4.33408
PSA	181.43
MR	128.265
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-190.43437
PM7_Total_Energy_ev	-6785.60888
PM7_Electronic_Energy_ev	-61144.80356
PM7_Dipole_Debye	4.15429
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.21
PM7_LUMO_Energy_ev	-1.281
PM7_COSMO_Area_square_ang	461.05
PM7_COSMO_Volue_cubic_ang	589.7
PM7_Electron_Affinity_ev	1.281
PM7_Ionization_Energy_ev	9.21
PM7_Energy_Gap_ev	7.929
PM7_Global_Hardness_ev	3.9645
PM7_Global_Softness_ev	0.2522386177323748
PM7_Chemical_Potential_ev	-5.2455
PM7_Electronigativity_ev	5.2455
PM7_Back_Donation_Energy_ev	-0.991125
PM7_Electrophilicity_ev	3.4702068671963677
OPENEYE_Name	[(1~{R},2~{R})-2-[4-(4-cyanophenyl)thiazol-2-yl]-1-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-ylmethyl)propoxy]methyl dihydrogen phosphate
SMILES	C(#N)c1ccc(cc1)c2csc(n2)C(C)C(c3ccc(cc3F)F)(Cn4cncn4)OCOP(=O)(O)O
Canonical_SMILES	N#Cc1ccc(cc1)c1csc(n1)[C@@H]([C@@](c1ccc(cc1F)F)(Cn1cncn1)OCOP(=O)(O)O)C
InChI	1/C23H20F2N5O5PS/c1-15(22-29-21(10-37-22)17-4-2-16(9-26)3-5-17)23(11-30-13-27-12-28-30,34-14-35-36(31,32)33)19-7-6-18(24)8-20(19)25/h2-8,10,12-13,15H,11,14H2,1H3,(H2,31,32,33)/f/h31-32H
InChI_3D	1S/C23H20F2N5O5PS/c1-15(22-29-21(10-37-22)17-4-2-16(9-26)3-5-17)23(11-30-13-27-12-28-30,34-14-35-36(31,32)33)19-7-6-18(24)8-20(19)25/h2-8,10,12-13,15H,11,14H2,1H3,(H2,31,32,33)/t15-,23+/m0/s1
AuxInfo	1/1/N:19,2,3,4,5,7,6,8,1,9,20,10,11,21,22,12,13,15,14,16,17,18,23,34,35,24,25,26,27,28,29,30,31,32,33,36,37/E:(2,3)(4,5)(31,32,33)/F:19,2,3,4,5,7,6,8,1,9,20,10,11,21,22,12,13,15,14,16,17,18,23,34,35,24,25,26,27,28,30,31,29,32,33,36,37/E:(2,3)(4,5)(31,32)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOFFPSHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;d6;;;;;s1s2d3;s4d5;s6;s7d8;s8d14;d9s13;;;;;s18s19;s14s20s22;t1;s10d11;d10;s17d18;s11s20s26;;;;s21s23;s21;s15;s16;d29s30s31s33;s9s18;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s21;s21;s22;s30;s31;/rC:-2.3616,-3.2414,0;-2.1809,-1.5202,0;-.7786,-2.5419,0;-1.589,-.7077,0;-.1867,-1.7294,0;3.0788,-.8418,0;3.3865,-1.7933,0;5.039,-1.2641,0;-.3065,.9519,0;6.7408,2.1837,0;5.4312,3.1333,0;-1.7727,-2.4331,0;-.5889,-.8082,0;3.7546,-.0977,0;4.3632,-2.0082,0;4.7381,-.305,0;;1.3131,.9519,0;1.9568,2.2111,0;4.1675,1.8752,0;2.6005,3.4703,0;2.2646,1.2597,0;3.216,1.5674,0;-2.9504,-4.0496,0;6.4311,3.1362,0;5.932,1.5929,0;1.0014,0,0;5.119,2.1829,0;1.6773,6.3247,0;2.9365,5.681,0;1.0335,5.0655,0;2.9083,2.5189,0;2.2928,4.4218,0;4.6667,-2.961,0;5.4104,.4352,0;1.985,5.3733,0;.5007,1.5426,0;-2.6782,-1.468,0;-.5765,-2.9992,0;-1.7931,-.2513,0;.3104,-1.7838,0;2.59,-.7364,0;3.0504,-2.1634,0;5.5273,-1.3716,0;-.7821,1.1062,0;7.2165,2.0299,0;5.1374,3.5379,0;2.4325,2.365,0;1.4811,2.0572,0;1.8029,2.6869,0;4.3214,1.3994,0;4.0136,2.3509,0;2.1248,3.3165,0;3.0763,3.6242,0;2.4184,.7839,0;3.0411,6.17,0;.9289,4.5766,0;
Duplicates	DB15204
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15204.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15204.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15204.sdf