CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192955_s0_p7 (106440)

Formula C₂₂H₂₇F₃N₃O₂S

MW 454.53

InChIKey UFPPOFUTIWYLNR-DSHYWAEWNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.3

logP 4.3443

PSA 67.43

MR 125.722

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.15732

PM7_Total_Energy_ev -5782.3848

PM7_Electronic_Energy_ev -50368.20771

PM7_Dipole_Debye 21.19237

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.539

PM7_LUMO_Energy_ev -3.988

PM7_COSMO_Area_square_ang 403.81

PM7_COSMO_Volue_cubic_ang 523.83

PM7_Electron_Affinity_ev 3.988

PM7_Ionization_Energy_ev 10.539

PM7_Energy_Gap_ev 6.551

PM7_Global_Hardness_ev 3.2755

PM7_Global_Softness_ev 0.3052969012364524

PM7_Chemical_Potential_ev -7.2635

PM7_Electronigativity_ev 7.2635

PM7_Back_Donation_Energy_ev -0.818875

PM7_Electrophilicity_ev 8.053492940009159

OPENEYE_Name 2-[4-[3-[(5~{R})-5-oxo-2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-ium-1-yl]ethanol

SMILES c1ccc2c(c1)N(c3cc(ccc3S2=O)C(F)(F)F)CCCN4CC[NH+](CC4)CCO

Canonical_SMILES OCC[N@@H+]1CCN(CC1)CCCN1c2ccccc2[S@@](=O)c2c1cc(cc2)C(F)(F)F

InChI 1/C22H26F3N3O2S/c23-22(24,25)17-6-7-21-19(16-17)28(18-4-1-2-5-20(18)31(21)30)9-3-8-26-10-12-27(13-11-26)14-15-29/h1-2,4-7,16,29H,3,8-15H2/p+1/fC22H27F3N3O2S/h27H/q+1

InChI_3D 1S/C22H26F3N3O2S/c23-22(24,25)17-6-7-21-19(16-17)28(18-4-1-2-5-20(18)31(21)30)9-3-8-26-10-12-27(13-11-26)14-15-29/h1-2,4-7,16,29H,3,8-15H2/p+1/t31-/m1/s1

AuxInfo 1/1/N:1,2,17,4,5,3,6,19,18,13,14,15,16,20,21,7,8,9,10,11,12,22,28,29,30,24,25,23,27,26,31/E:(10,11)(12,13)(23,24,25)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCNNN+OOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3d7;d4;s7;d5s9;s6d10;;;s13;s14;;s17;s17;;s20;s8;s9s10s18;s13s14s19;s15s16s20;;s21;s22;s22;s22;s11s12d26;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s27;s25;/rC:;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.3415,.5094,0;5.2154,.0028,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;1.7218,5.002,0;3.4566,5.0066,0;1.7191,6.0071,0;3.4539,6.0117,0;2.5959,2.5067,0;2.5985,1.5067,0;2.5932,3.5067,0;1.4541,7.8523,0;.8078,8.6154,0;6.0818,.5022,0;2.6012,.5067,0;2.5905,4.5067,0;2.5851,6.5169,0;2.6029,-2.5046,0;.1615,9.3784,0;5.5824,1.3686,0;6.5812,-.3642,0;6.9481,1.0016,0;2.6038,-1.5046,0;-.4337,.2487,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.3406,1.0094,0;1.5529,4.5314,0;1.2291,5.087,0;3.9488,5.0943,0;3.628,4.5369,0;1.2271,5.918,0;1.545,6.4758,0;3.6255,6.4813,0;3.9464,5.9252,0;2.0959,2.5054,0;3.0959,2.508,0;3.0985,1.508,0;2.0985,1.5054,0;2.0932,3.5054,0;3.0932,3.508,0;1.8357,8.1754,0;1.0726,7.5291,0;.4263,8.2922,0;1.1893,8.9385,0;-.3305,9.2893,0;2.9062,6.9001,0;

Duplicates ChEBI192955_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192955_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192955_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192955_s0_p7.sdf

Formula	C₂₂H₂₇F₃N₃O₂S
MW	454.53
InChIKey	UFPPOFUTIWYLNR-DSHYWAEWNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.3
logP	4.3443
PSA	67.43
MR	125.722
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.15732
PM7_Total_Energy_ev	-5782.3848
PM7_Electronic_Energy_ev	-50368.20771
PM7_Dipole_Debye	21.19237
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.539
PM7_LUMO_Energy_ev	-3.988
PM7_COSMO_Area_square_ang	403.81
PM7_COSMO_Volue_cubic_ang	523.83
PM7_Electron_Affinity_ev	3.988
PM7_Ionization_Energy_ev	10.539
PM7_Energy_Gap_ev	6.551
PM7_Global_Hardness_ev	3.2755
PM7_Global_Softness_ev	0.3052969012364524
PM7_Chemical_Potential_ev	-7.2635
PM7_Electronigativity_ev	7.2635
PM7_Back_Donation_Energy_ev	-0.818875
PM7_Electrophilicity_ev	8.053492940009159
OPENEYE_Name	2-[4-[3-[(5~{R})-5-oxo-2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-ium-1-yl]ethanol
SMILES	c1ccc2c(c1)N(c3cc(ccc3S2=O)C(F)(F)F)CCCN4CC[NH+](CC4)CCO
Canonical_SMILES	OCC[N@@H+]1CCN(CC1)CCCN1c2ccccc2[S@@](=O)c2c1cc(cc2)C(F)(F)F
InChI	1/C22H26F3N3O2S/c23-22(24,25)17-6-7-21-19(16-17)28(18-4-1-2-5-20(18)31(21)30)9-3-8-26-10-12-27(13-11-26)14-15-29/h1-2,4-7,16,29H,3,8-15H2/p+1/fC22H27F3N3O2S/h27H/q+1
InChI_3D	1S/C22H26F3N3O2S/c23-22(24,25)17-6-7-21-19(16-17)28(18-4-1-2-5-20(18)31(21)30)9-3-8-26-10-12-27(13-11-26)14-15-29/h1-2,4-7,16,29H,3,8-15H2/p+1/t31-/m1/s1
AuxInfo	1/1/N:1,2,17,4,5,3,6,19,18,13,14,15,16,20,21,7,8,9,10,11,12,22,28,29,30,24,25,23,27,26,31/E:(10,11)(12,13)(23,24,25)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCNNN+OOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3d7;d4;s7;d5s9;s6d10;;;s13;s14;;s17;s17;;s20;s8;s9s10s18;s13s14s19;s15s16s20;;s21;s22;s22;s22;s11s12d26;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s27;s25;/rC:;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.3415,.5094,0;5.2154,.0028,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;1.7218,5.002,0;3.4566,5.0066,0;1.7191,6.0071,0;3.4539,6.0117,0;2.5959,2.5067,0;2.5985,1.5067,0;2.5932,3.5067,0;1.4541,7.8523,0;.8078,8.6154,0;6.0818,.5022,0;2.6012,.5067,0;2.5905,4.5067,0;2.5851,6.5169,0;2.6029,-2.5046,0;.1615,9.3784,0;5.5824,1.3686,0;6.5812,-.3642,0;6.9481,1.0016,0;2.6038,-1.5046,0;-.4337,.2487,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.3406,1.0094,0;1.5529,4.5314,0;1.2291,5.087,0;3.9488,5.0943,0;3.628,4.5369,0;1.2271,5.918,0;1.545,6.4758,0;3.6255,6.4813,0;3.9464,5.9252,0;2.0959,2.5054,0;3.0959,2.508,0;3.0985,1.508,0;2.0985,1.5054,0;2.0932,3.5054,0;3.0932,3.508,0;1.8357,8.1754,0;1.0726,7.5291,0;.4263,8.2922,0;1.1893,8.9385,0;-.3305,9.2893,0;2.9062,6.9001,0;
Duplicates	ChEBI192955_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192955_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192955_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192955_s0_p7.sdf