CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193119_t0 (106536)

Formula C₂₃H₁₅F₄N₅O₂S

MW 501.46

InChIKey KZOZKFJGERLOJN-CSKMVECVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.18

logP 4.58378

PSA 135.65

MR 117.096

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.5594

PM7_Total_Energy_ev -6585.30987

PM7_Electronic_Energy_ev -54543.88339

PM7_Dipole_Debye 4.02282

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.528

PM7_LUMO_Energy_ev -1.457

PM7_COSMO_Area_square_ang 426.84

PM7_COSMO_Volue_cubic_ang 539.2

PM7_Electron_Affinity_ev 1.457

PM7_Ionization_Energy_ev 9.528

PM7_Energy_Gap_ev 8.071

PM7_Global_Hardness_ev 4.0355

PM7_Global_Softness_ev 0.24780076818238136

PM7_Chemical_Potential_ev -5.4925

PM7_Electronigativity_ev 5.4925

PM7_Back_Donation_Energy_ev -1.008875

PM7_Electrophilicity_ev 3.7377718064676

OPENEYE_Name 4-[[6-[(2~{R})-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(5-sulfanyl-1,2,4-triazol-1-yl)propyl]-3-pyridyl]oxy]benzonitrile

SMILES C(#N)c1ccc(cc1)Oc2ccc(nc2)C(C(c3ccc(cc3F)F)(Cn4c(ncn4)S)O)(F)F

Canonical_SMILES N#Cc1ccc(cc1)Oc1ccc(nc1)C([C@@](c1ccc(cc1F)F)(Cn1ncnc1S)O)(F)F

InChI 1/C23H15F4N5O2S/c24-15-3-7-18(19(25)9-15)22(33,12-32-21(35)30-13-31-32)23(26,27)20-8-6-17(11-29-20)34-16-4-1-14(10-28)2-5-16/h1-9,11,13,33H,12H2,(H,30,31,35)/f/h35H

InChI_3D 1S/C23H15F4N5O2S/c24-15-3-7-18(19(25)9-15)22(33,12-32-21(35)30-13-31-32)23(26,27)20-8-6-17(11-29-20)34-16-4-1-14(10-28)2-5-16/h1-9,11,13,33H,12H2,(H,30,31,35)/t22-/m0/s1

AuxInfo 1/1/N:2,3,8,5,6,7,4,9,10,1,11,21,12,13,17,15,16,14,18,19,20,22,23,31,32,33,34,24,25,26,27,28,29,30,35/E:(1,2)(4,5)(26,27)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFFFFSHHHHHHHHHHHHHHH/rB:;;;d2;s3;;d4;d7;;;;s1s2d3;s4;s5d6;s7d11;s8d10;s10d14;s9;;;s14s21;s19s22;t1;s11d19;s12d20;d12;s20s21s27;s22;s15s16;s17;s18;s23;s23;s20;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s29;s35;/rC:1.7259,-4.7642,0;.8606,-3.2654,0;2.5956,-3.2679,0;-4.9882,2.8604,0;.862,-2.2602,0;2.597,-2.2627,0;;-5.8557,3.3578,0;-.8675,.4975,0;-4.997,4.8655,0;.8675,1.5027,0;-1.2722,5.8193,0;1.7273,-3.7642,0;-4.1206,3.3681,0;1.7303,-1.7538,0;.8675,.4975,0;-5.8645,4.3578,0;-4.1206,4.3733,0;-.8675,1.5027,0;-.6132,4.342,0;-2.1051,3.3651,0;-2.6025,2.4976,0;-1.735,2.0001,0;1.7244,-5.7641,0;0,2.0104,0;-.4041,5.3198,0;-2.0172,5.1499,0;-1.6076,4.2326,0;-3.0999,1.6301,0;1.7328,-.0038,0;-6.7342,4.8514,0;-3.2576,4.8784,0;-1.2376,2.8676,0;-2.2324,1.1326,0;.0573,3.6001,0;.4276,-3.5154,0;3.0279,-3.5192,0;-4.9859,2.3604,0;.4286,-2.0108,0;3.0311,-2.0146,0;0,-.5,0;-6.2872,3.1052,0;-1.3001,.2469,0;-5.0014,5.3655,0;1.3012,1.7514,0;-1.3246,6.3166,0;-2.5388,3.6138,0;-1.6713,3.1164,0;-3.5999,1.6286,0;.5462,3.7049,0;

Duplicates ChEBI193119_t0;ChEBI193120_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193119_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193119_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193119_t0.sdf

Formula	C₂₃H₁₅F₄N₅O₂S
MW	501.46
InChIKey	KZOZKFJGERLOJN-CSKMVECVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.18
logP	4.58378
PSA	135.65
MR	117.096
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.5594
PM7_Total_Energy_ev	-6585.30987
PM7_Electronic_Energy_ev	-54543.88339
PM7_Dipole_Debye	4.02282
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.528
PM7_LUMO_Energy_ev	-1.457
PM7_COSMO_Area_square_ang	426.84
PM7_COSMO_Volue_cubic_ang	539.2
PM7_Electron_Affinity_ev	1.457
PM7_Ionization_Energy_ev	9.528
PM7_Energy_Gap_ev	8.071
PM7_Global_Hardness_ev	4.0355
PM7_Global_Softness_ev	0.24780076818238136
PM7_Chemical_Potential_ev	-5.4925
PM7_Electronigativity_ev	5.4925
PM7_Back_Donation_Energy_ev	-1.008875
PM7_Electrophilicity_ev	3.7377718064676
OPENEYE_Name	4-[[6-[(2~{R})-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(5-sulfanyl-1,2,4-triazol-1-yl)propyl]-3-pyridyl]oxy]benzonitrile
SMILES	C(#N)c1ccc(cc1)Oc2ccc(nc2)C(C(c3ccc(cc3F)F)(Cn4c(ncn4)S)O)(F)F
Canonical_SMILES	N#Cc1ccc(cc1)Oc1ccc(nc1)C([C@@](c1ccc(cc1F)F)(Cn1ncnc1S)O)(F)F
InChI	1/C23H15F4N5O2S/c24-15-3-7-18(19(25)9-15)22(33,12-32-21(35)30-13-31-32)23(26,27)20-8-6-17(11-29-20)34-16-4-1-14(10-28)2-5-16/h1-9,11,13,33H,12H2,(H,30,31,35)/f/h35H
InChI_3D	1S/C23H15F4N5O2S/c24-15-3-7-18(19(25)9-15)22(33,12-32-21(35)30-13-31-32)23(26,27)20-8-6-17(11-29-20)34-16-4-1-14(10-28)2-5-16/h1-9,11,13,33H,12H2,(H,30,31,35)/t22-/m0/s1
AuxInfo	1/1/N:2,3,8,5,6,7,4,9,10,1,11,21,12,13,17,15,16,14,18,19,20,22,23,31,32,33,34,24,25,26,27,28,29,30,35/E:(1,2)(4,5)(26,27)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFFFFSHHHHHHHHHHHHHHH/rB:;;;d2;s3;;d4;d7;;;;s1s2d3;s4;s5d6;s7d11;s8d10;s10d14;s9;;;s14s21;s19s22;t1;s11d19;s12d20;d12;s20s21s27;s22;s15s16;s17;s18;s23;s23;s20;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s29;s35;/rC:1.7259,-4.7642,0;.8606,-3.2654,0;2.5956,-3.2679,0;-4.9882,2.8604,0;.862,-2.2602,0;2.597,-2.2627,0;;-5.8557,3.3578,0;-.8675,.4975,0;-4.997,4.8655,0;.8675,1.5027,0;-1.2722,5.8193,0;1.7273,-3.7642,0;-4.1206,3.3681,0;1.7303,-1.7538,0;.8675,.4975,0;-5.8645,4.3578,0;-4.1206,4.3733,0;-.8675,1.5027,0;-.6132,4.342,0;-2.1051,3.3651,0;-2.6025,2.4976,0;-1.735,2.0001,0;1.7244,-5.7641,0;0,2.0104,0;-.4041,5.3198,0;-2.0172,5.1499,0;-1.6076,4.2326,0;-3.0999,1.6301,0;1.7328,-.0038,0;-6.7342,4.8514,0;-3.2576,4.8784,0;-1.2376,2.8676,0;-2.2324,1.1326,0;.0573,3.6001,0;.4276,-3.5154,0;3.0279,-3.5192,0;-4.9859,2.3604,0;.4286,-2.0108,0;3.0311,-2.0146,0;0,-.5,0;-6.2872,3.1052,0;-1.3001,.2469,0;-5.0014,5.3655,0;1.3012,1.7514,0;-1.3246,6.3166,0;-2.5388,3.6138,0;-1.6713,3.1164,0;-3.5999,1.6286,0;.5462,3.7049,0;
Duplicates	ChEBI193119_t0;ChEBI193120_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193119_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193119_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193119_t0.sdf