CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184014_p7 (98749)

Formula C₂₂H₂₇F₃N₃O₂S

MW 454.53

InChIKey XVCSDQAFEIGVBC-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 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.41

logP 4.1687

PSA 76.68

MR 127.059

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.52971

PM7_Total_Energy_ev -5783.23607

PM7_Electronic_Energy_ev -48563.87375

PM7_Dipole_Debye 20.31863

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.681

PM7_LUMO_Energy_ev -3.901

PM7_COSMO_Area_square_ang 418.71

PM7_COSMO_Volue_cubic_ang 520.73

PM7_Electron_Affinity_ev 3.901

PM7_Ionization_Energy_ev 9.681

PM7_Energy_Gap_ev 5.78

PM7_Global_Hardness_ev 2.89

PM7_Global_Softness_ev 0.3460207612456747

PM7_Chemical_Potential_ev -6.791

PM7_Electronigativity_ev 6.791

PM7_Back_Donation_Energy_ev -0.7225

PM7_Electrophilicity_ev 7.978837543252595

OPENEYE_Name 10-[3-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]propyl]-8-(trifluoromethyl)phenothiazin-3-ol

SMILES c1cc2c(cc1C(F)(F)F)N(c3ccc(cc3S2)O)CCCN4CC[NH+](CC4)CCO

Canonical_SMILES OCC[NH+]1CCN(CC1)CCCN1c2cc(ccc2Sc2c1ccc(c2)O)C(F)(F)F

InChI 1/C22H26F3N3O2S/c23-22(24,25)16-2-5-20-19(14-16)28(18-4-3-17(30)15-21(18)31-20)7-1-6-26-8-10-27(11-9-26)12-13-29/h2-5,14-15,29-30H,1,6-13H2/p+1/fC22H27F3N3O2S/h27H/q+1

InChI_3D 1S/C22H26F3N3O2S/c23-22(24,25)16-2-5-20-19(14-16)28(18-4-3-17(30)15-21(18)31-20)7-1-6-26-8-10-27(11-9-26)12-13-29/h2-5,14-15,29-30H,1,6-13H2/p+1

AuxInfo 1/1/N:17,1,3,2,4,19,18,13,14,15,16,20,21,5,6,7,10,8,9,11,12,22,28,29,30,24,25,23,27,26,31/E:(8,9)(10,11)(23,24,25)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCNNN+OOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s1d5;s2;s5;s3d6;s4d9;s6d8;;;s13;s14;;s17;s17;;s20;s7;s8s9s18;s13s14s19;s15s16s20;s10;s21;s22;s22;s22;s11s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s26;s27;s25;/rC:5.2158,-1.0053,0;.8679,.5079,0;;4.3422,-1.5068,0;4.3415,.5094,0;.8679,-1.5033,0;5.2154,.0028,0;1.7358,0,0;3.4735,.0022,0;0,-1.0057,0;3.4738,-1.0059,0;1.7371,-1.0057,0;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;-.8653,-1.507,0;.1615,9.3784,0;5.5824,1.3686,0;6.5812,-.3642,0;6.9481,1.0016,0;2.6038,-1.5046,0;5.6486,-1.2558,0;.8679,1.0079,0;-.4337,.2487,0;4.3417,-2.0068,0;4.3406,1.0094,0;.8677,-2.0033,0;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;1.1894,8.9385,0;-.8645,-2.007,0;-.3305,9.2893,0;2.9063,6.9001,0;

Duplicates ChEBI184014_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184014_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184014_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184014_p7.sdf

Formula	C₂₂H₂₇F₃N₃O₂S
MW	454.53
InChIKey	XVCSDQAFEIGVBC-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	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.41
logP	4.1687
PSA	76.68
MR	127.059
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.52971
PM7_Total_Energy_ev	-5783.23607
PM7_Electronic_Energy_ev	-48563.87375
PM7_Dipole_Debye	20.31863
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.681
PM7_LUMO_Energy_ev	-3.901
PM7_COSMO_Area_square_ang	418.71
PM7_COSMO_Volue_cubic_ang	520.73
PM7_Electron_Affinity_ev	3.901
PM7_Ionization_Energy_ev	9.681
PM7_Energy_Gap_ev	5.78
PM7_Global_Hardness_ev	2.89
PM7_Global_Softness_ev	0.3460207612456747
PM7_Chemical_Potential_ev	-6.791
PM7_Electronigativity_ev	6.791
PM7_Back_Donation_Energy_ev	-0.7225
PM7_Electrophilicity_ev	7.978837543252595
OPENEYE_Name	10-[3-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]propyl]-8-(trifluoromethyl)phenothiazin-3-ol
SMILES	c1cc2c(cc1C(F)(F)F)N(c3ccc(cc3S2)O)CCCN4CC[NH+](CC4)CCO
Canonical_SMILES	OCC[NH+]1CCN(CC1)CCCN1c2cc(ccc2Sc2c1ccc(c2)O)C(F)(F)F
InChI	1/C22H26F3N3O2S/c23-22(24,25)16-2-5-20-19(14-16)28(18-4-3-17(30)15-21(18)31-20)7-1-6-26-8-10-27(11-9-26)12-13-29/h2-5,14-15,29-30H,1,6-13H2/p+1/fC22H27F3N3O2S/h27H/q+1
InChI_3D	1S/C22H26F3N3O2S/c23-22(24,25)16-2-5-20-19(14-16)28(18-4-3-17(30)15-21(18)31-20)7-1-6-26-8-10-27(11-9-26)12-13-29/h2-5,14-15,29-30H,1,6-13H2/p+1
AuxInfo	1/1/N:17,1,3,2,4,19,18,13,14,15,16,20,21,5,6,7,10,8,9,11,12,22,28,29,30,24,25,23,27,26,31/E:(8,9)(10,11)(23,24,25)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCNNN+OOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s1d5;s2;s5;s3d6;s4d9;s6d8;;;s13;s14;;s17;s17;;s20;s7;s8s9s18;s13s14s19;s15s16s20;s10;s21;s22;s22;s22;s11s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s26;s27;s25;/rC:5.2158,-1.0053,0;.8679,.5079,0;;4.3422,-1.5068,0;4.3415,.5094,0;.8679,-1.5033,0;5.2154,.0028,0;1.7358,0,0;3.4735,.0022,0;0,-1.0057,0;3.4738,-1.0059,0;1.7371,-1.0057,0;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;-.8653,-1.507,0;.1615,9.3784,0;5.5824,1.3686,0;6.5812,-.3642,0;6.9481,1.0016,0;2.6038,-1.5046,0;5.6486,-1.2558,0;.8679,1.0079,0;-.4337,.2487,0;4.3417,-2.0068,0;4.3406,1.0094,0;.8677,-2.0033,0;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;1.1894,8.9385,0;-.8645,-2.007,0;-.3305,9.2893,0;2.9063,6.9001,0;
Duplicates	ChEBI184014_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184014_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184014_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184014_p7.sdf