CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00623_p7 (685)

Formula C₂₂H₂₇F₃N₃OS

MW 438.53

InChIKey PLDUPXSUYLZYBN-CBPQVVIPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.3

logP 4.4631

PSA 56.45

MR 125.036

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.31047

PM7_Total_Energy_ev -5487.92279

PM7_Electronic_Energy_ev -46159.10262

PM7_Dipole_Debye 20.13356

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.706

PM7_LUMO_Energy_ev -3.883

PM7_COSMO_Area_square_ang 409

PM7_COSMO_Volue_cubic_ang 508.38

PM7_Electron_Affinity_ev 3.883

PM7_Ionization_Energy_ev 9.706

PM7_Energy_Gap_ev 5.823

PM7_Global_Hardness_ev 2.9115

PM7_Global_Softness_ev 0.34346556757685043

PM7_Chemical_Potential_ev -6.7945

PM7_Electronigativity_ev 6.7945

PM7_Back_Donation_Energy_ev -0.727875

PM7_Electrophilicity_ev 7.928083505066117

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

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

Canonical_SMILES OCC[NH+]1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)C(F)(F)F

InChI 1/C22H26F3N3OS/c23-22(24,25)17-6-7-21-19(16-17)28(18-4-1-2-5-20(18)30-21)9-3-8-26-10-12-27(13-11-26)14-15-29/h1-2,4-7,16,29H,3,8-15H2/p+1/fC22H27F3N3OS/h27H/q+1

InChI_3D 1S/C22H26F3N3OS/c23-22(24,25)17-6-7-21-19(16-17)28(18-4-1-2-5-20(18)30-21)9-3-8-26-10-12-27(13-11-26)14-15-29/h1-2,4-7,16,29H,3,8-15H2/p+1

AuxInfo 1/1/N:1,2,17,4,5,3,6,19,18,13,14,15,16,20,21,7,8,9,10,11,12,22,27,28,29,24,25,23,26,30/E:(10,11)(12,13)(23,24,25)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCNNN+OFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3d7;d4;s7;d5s9;s6d10;;;s13;s14;;s17;s17;;s20;s8;s9s10s18;s13s14s19;s15s16s20;s21;s22;s22;s22;s11s12;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;s26;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;.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 DB00623_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00623_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00623_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00623_p7.sdf

Formula	C₂₂H₂₇F₃N₃OS
MW	438.53
InChIKey	PLDUPXSUYLZYBN-CBPQVVIPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.3
logP	4.4631
PSA	56.45
MR	125.036
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.31047
PM7_Total_Energy_ev	-5487.92279
PM7_Electronic_Energy_ev	-46159.10262
PM7_Dipole_Debye	20.13356
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.706
PM7_LUMO_Energy_ev	-3.883
PM7_COSMO_Area_square_ang	409
PM7_COSMO_Volue_cubic_ang	508.38
PM7_Electron_Affinity_ev	3.883
PM7_Ionization_Energy_ev	9.706
PM7_Energy_Gap_ev	5.823
PM7_Global_Hardness_ev	2.9115
PM7_Global_Softness_ev	0.34346556757685043
PM7_Chemical_Potential_ev	-6.7945
PM7_Electronigativity_ev	6.7945
PM7_Back_Donation_Energy_ev	-0.727875
PM7_Electrophilicity_ev	7.928083505066117
OPENEYE_Name	2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-ium-1-yl]ethanol
SMILES	c1ccc2c(c1)N(c3cc(ccc3S2)C(F)(F)F)CCCN4CC[NH+](CC4)CCO
Canonical_SMILES	OCC[NH+]1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)C(F)(F)F
InChI	1/C22H26F3N3OS/c23-22(24,25)17-6-7-21-19(16-17)28(18-4-1-2-5-20(18)30-21)9-3-8-26-10-12-27(13-11-26)14-15-29/h1-2,4-7,16,29H,3,8-15H2/p+1/fC22H27F3N3OS/h27H/q+1
InChI_3D	1S/C22H26F3N3OS/c23-22(24,25)17-6-7-21-19(16-17)28(18-4-1-2-5-20(18)30-21)9-3-8-26-10-12-27(13-11-26)14-15-29/h1-2,4-7,16,29H,3,8-15H2/p+1
AuxInfo	1/1/N:1,2,17,4,5,3,6,19,18,13,14,15,16,20,21,7,8,9,10,11,12,22,27,28,29,24,25,23,26,30/E:(10,11)(12,13)(23,24,25)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCNNN+OFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3d7;d4;s7;d5s9;s6d10;;;s13;s14;;s17;s17;;s20;s8;s9s10s18;s13s14s19;s15s16s20;s21;s22;s22;s22;s11s12;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;s26;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;.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	DB00623_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00623_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00623_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00623_p7.sdf