CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00623_p0 (684)

Formula C₂₂H₂₆F₃N₃OS

MW 437.53

InChIKey PLDUPXSUYLZYBN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.3

logP 4.2489

PSA 55.25

MR 124.073

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.22476

PM7_Total_Energy_ev -5480.71083

PM7_Electronic_Energy_ev -45443.05587

PM7_Dipole_Debye 4.13428

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.839

PM7_LUMO_Energy_ev -0.842

PM7_COSMO_Area_square_ang 412.41

PM7_COSMO_Volue_cubic_ang 502.47

PM7_Electron_Affinity_ev 0.842

PM7_Ionization_Energy_ev 7.839

PM7_Energy_Gap_ev 6.997

PM7_Global_Hardness_ev 3.4985

PM7_Global_Softness_ev 0.28583678719451194

PM7_Chemical_Potential_ev -4.3405

PM7_Electronigativity_ev 4.3405

PM7_Back_Donation_Energy_ev -0.874625

PM7_Electrophilicity_ev 2.692573995998285

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

SMILES c1ccc2c(c1)N(c3cc(ccc3S2)C(F)(F)F)CCCN4CCN(CC4)CCO

Canonical_SMILES OCCN1CCN(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

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

AuxInfo 1/0/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)/rA:56nCCCCCCCCCCCCCCCCCCCCCCNNNOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;2.5825,7.5169,0;2.5798,8.5169,0;6.0818,.5022,0;2.6012,.5067,0;2.5905,4.5067,0;2.5851,6.5169,0;2.5771,9.5169,0;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;3.0825,7.5182,0;2.0825,7.5155,0;2.0798,8.5155,0;3.0798,8.5182,0;2.1434,9.7657,0;

Duplicates DB00623_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00623_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00623_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00623_p0.sdf

Formula	C₂₂H₂₆F₃N₃OS
MW	437.53
InChIKey	PLDUPXSUYLZYBN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.3
logP	4.2489
PSA	55.25
MR	124.073
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.22476
PM7_Total_Energy_ev	-5480.71083
PM7_Electronic_Energy_ev	-45443.05587
PM7_Dipole_Debye	4.13428
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.839
PM7_LUMO_Energy_ev	-0.842
PM7_COSMO_Area_square_ang	412.41
PM7_COSMO_Volue_cubic_ang	502.47
PM7_Electron_Affinity_ev	0.842
PM7_Ionization_Energy_ev	7.839
PM7_Energy_Gap_ev	6.997
PM7_Global_Hardness_ev	3.4985
PM7_Global_Softness_ev	0.28583678719451194
PM7_Chemical_Potential_ev	-4.3405
PM7_Electronigativity_ev	4.3405
PM7_Back_Donation_Energy_ev	-0.874625
PM7_Electrophilicity_ev	2.692573995998285
OPENEYE_Name	2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethanol
SMILES	c1ccc2c(c1)N(c3cc(ccc3S2)C(F)(F)F)CCCN4CCN(CC4)CCO
Canonical_SMILES	OCCN1CCN(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
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
AuxInfo	1/0/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)/rA:56nCCCCCCCCCCCCCCCCCCCCCCNNNOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;2.5825,7.5169,0;2.5798,8.5169,0;6.0818,.5022,0;2.6012,.5067,0;2.5905,4.5067,0;2.5851,6.5169,0;2.5771,9.5169,0;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;3.0825,7.5182,0;2.0825,7.5155,0;2.0798,8.5155,0;3.0798,8.5182,0;2.1434,9.7657,0;
Duplicates	DB00623_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00623_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00623_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00623_p0.sdf