CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5124_p0 (2166)

Formula C₃₂H₄₄F₃N₃O₂S

MW 591.78

InChIKey VIQCGTZFEYDQMR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 88

Rotat_Bonds 16

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 7.82

logP 7.9405

PSA 61.32

MR 172.266

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -223.54345

PM7_Total_Energy_ev -7248.66486

PM7_Electronic_Energy_ev -74483.54634

PM7_Dipole_Debye 4.06595

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.875

PM7_LUMO_Energy_ev -0.853

PM7_COSMO_Area_square_ang 557.82

PM7_COSMO_Volue_cubic_ang 744.09

PM7_Electron_Affinity_ev 0.853

PM7_Ionization_Energy_ev 7.875

PM7_Energy_Gap_ev 7.022

PM7_Global_Hardness_ev 3.511

PM7_Global_Softness_ev 0.28481913984619767

PM7_Chemical_Potential_ev -4.364

PM7_Electronigativity_ev 4.364

PM7_Back_Donation_Energy_ev -0.87775

PM7_Electrophilicity_ev 2.712118484762176

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

SMILES c1ccc2c(c1)N(c3cc(ccc3S2)C(F)(F)F)CCCN4CCN(CC4)CCOC(=O)CCCCCCCCC

Canonical_SMILES CCCCCCCCCC(=O)OCCN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)C(F)(F)F

InChI 1/C32H44F3N3O2S/c1-2-3-4-5-6-7-8-14-31(39)40-24-23-37-21-19-36(20-22-37)17-11-18-38-27-12-9-10-13-29(27)41-30-16-15-26(25-28(30)38)32(33,34)35/h9-10,12-13,15-16,25H,2-8,11,14,17-24H2,1H3

InChI_3D 1S/C32H44F3N3O2S/c1-2-3-4-5-6-7-8-14-31(39)40-24-23-37-21-19-36(20-22-37)17-11-18-38-27-12-9-10-13-29(27)41-30-16-15-26(25-28(30)38)32(33,34)35/h9-10,12-13,15-16,25H,2-8,11,14,17-24H2,1H3

AuxInfo 1/0/N:18,20,22,24,26,25,23,21,1,2,27,4,5,19,3,6,29,28,14,15,16,17,30,31,7,8,9,10,11,12,13,32,38,39,40,34,35,33,36,37,41/E:(19,20)(21,22)(33,34,35)/rA:85nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3d7;d4;s7;d5s9;s6d10;;;;s14;s15;;s13;s18;s19;s20;s21;s22;s23;s24s25;;s27;s27;;s30;s8;s9s10s28;s14s15s29;s16s17s30;d13;s13s31;s32;s32;s32;s11s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;/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;1.7098,10.0146,0;1.7218,5.002,0;3.4566,5.0066,0;1.7191,6.0071,0;3.4539,6.0117,0;1.6857,19.0145,0;1.7071,11.0145,0;1.6884,18.0145,0;1.7044,12.0145,0;1.6911,17.0145,0;1.7018,13.0145,0;1.6937,16.0145,0;1.6991,14.0145,0;1.6964,15.0145,0;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;.8451,9.5122,0;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;1.1857,19.0132,0;2.1857,19.0159,0;1.6844,19.5145,0;1.2071,11.0132,0;2.2071,11.0159,0;2.1884,18.0159,0;1.1884,18.0132,0;1.2044,12.0132,0;2.2044,12.0159,0;2.1911,17.0159,0;1.1911,17.0132,0;1.2018,13.0132,0;2.2018,13.0159,0;2.1937,16.0159,0;1.1937,16.0132,0;1.1991,14.0132,0;2.1991,14.0159,0;2.1964,15.0159,0;1.1964,15.0132,0;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;

Duplicates ChEBI5124_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5124_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5124_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5124_p0.sdf

Formula	C₃₂H₄₄F₃N₃O₂S
MW	591.78
InChIKey	VIQCGTZFEYDQMR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	88
Rotat_Bonds	16
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	7.82
logP	7.9405
PSA	61.32
MR	172.266
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-223.54345
PM7_Total_Energy_ev	-7248.66486
PM7_Electronic_Energy_ev	-74483.54634
PM7_Dipole_Debye	4.06595
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.875
PM7_LUMO_Energy_ev	-0.853
PM7_COSMO_Area_square_ang	557.82
PM7_COSMO_Volue_cubic_ang	744.09
PM7_Electron_Affinity_ev	0.853
PM7_Ionization_Energy_ev	7.875
PM7_Energy_Gap_ev	7.022
PM7_Global_Hardness_ev	3.511
PM7_Global_Softness_ev	0.28481913984619767
PM7_Chemical_Potential_ev	-4.364
PM7_Electronigativity_ev	4.364
PM7_Back_Donation_Energy_ev	-0.87775
PM7_Electrophilicity_ev	2.712118484762176
OPENEYE_Name	2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl decanoate
SMILES	c1ccc2c(c1)N(c3cc(ccc3S2)C(F)(F)F)CCCN4CCN(CC4)CCOC(=O)CCCCCCCCC
Canonical_SMILES	CCCCCCCCCC(=O)OCCN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)C(F)(F)F
InChI	1/C32H44F3N3O2S/c1-2-3-4-5-6-7-8-14-31(39)40-24-23-37-21-19-36(20-22-37)17-11-18-38-27-12-9-10-13-29(27)41-30-16-15-26(25-28(30)38)32(33,34)35/h9-10,12-13,15-16,25H,2-8,11,14,17-24H2,1H3
InChI_3D	1S/C32H44F3N3O2S/c1-2-3-4-5-6-7-8-14-31(39)40-24-23-37-21-19-36(20-22-37)17-11-18-38-27-12-9-10-13-29(27)41-30-16-15-26(25-28(30)38)32(33,34)35/h9-10,12-13,15-16,25H,2-8,11,14,17-24H2,1H3
AuxInfo	1/0/N:18,20,22,24,26,25,23,21,1,2,27,4,5,19,3,6,29,28,14,15,16,17,30,31,7,8,9,10,11,12,13,32,38,39,40,34,35,33,36,37,41/E:(19,20)(21,22)(33,34,35)/rA:85nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3d7;d4;s7;d5s9;s6d10;;;;s14;s15;;s13;s18;s19;s20;s21;s22;s23;s24s25;;s27;s27;;s30;s8;s9s10s28;s14s15s29;s16s17s30;d13;s13s31;s32;s32;s32;s11s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;/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;1.7098,10.0146,0;1.7218,5.002,0;3.4566,5.0066,0;1.7191,6.0071,0;3.4539,6.0117,0;1.6857,19.0145,0;1.7071,11.0145,0;1.6884,18.0145,0;1.7044,12.0145,0;1.6911,17.0145,0;1.7018,13.0145,0;1.6937,16.0145,0;1.6991,14.0145,0;1.6964,15.0145,0;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;.8451,9.5122,0;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;1.1857,19.0132,0;2.1857,19.0159,0;1.6844,19.5145,0;1.2071,11.0132,0;2.2071,11.0159,0;2.1884,18.0159,0;1.1884,18.0132,0;1.2044,12.0132,0;2.2044,12.0159,0;2.1911,17.0159,0;1.1911,17.0132,0;1.2018,13.0132,0;2.2018,13.0159,0;2.1937,16.0159,0;1.1937,16.0132,0;1.1991,14.0132,0;2.1991,14.0159,0;2.1964,15.0159,0;1.1964,15.0132,0;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;
Duplicates	ChEBI5124_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5124_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5124_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5124_p0.sdf