CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5125_p0 (2168)

Formula C₂₉H₃₈F₃N₃O₂S

MW 549.7

InChIKey LRWSFOSWNAQHHW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 79

Rotat_Bonds 13

Unbranched_Chain 6

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 6.33

logP 6.7702

PSA 61.32

MR 157.845

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -203.47606

PM7_Total_Energy_ev -6798.85146

PM7_Electronic_Energy_ev -62000.5876

PM7_Dipole_Debye 4.34845

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.829

PM7_LUMO_Energy_ev -0.827

PM7_COSMO_Area_square_ang 549.54

PM7_COSMO_Volue_cubic_ang 656.16

PM7_Electron_Affinity_ev 0.827

PM7_Ionization_Energy_ev 7.829

PM7_Energy_Gap_ev 7.002

PM7_Global_Hardness_ev 3.501

PM7_Global_Softness_ev 0.2856326763781777

PM7_Chemical_Potential_ev -4.328

PM7_Electronigativity_ev 4.328

PM7_Back_Donation_Energy_ev -0.87525

PM7_Electrophilicity_ev 2.6751762353613255

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

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

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

InChI 1/C29H38F3N3O2S/c1-2-3-4-5-11-28(36)37-21-20-34-18-16-33(17-19-34)14-8-15-35-24-9-6-7-10-26(24)38-27-13-12-23(22-25(27)35)29(30,31)32/h6-7,9-10,12-13,22H,2-5,8,11,14-21H2,1H3

InChI_3D 1S/C29H38F3N3O2S/c1-2-3-4-5-11-28(36)37-21-20-34-18-16-33(17-19-34)14-8-15-35-24-9-6-7-10-26(24)38-27-13-12-23(22-25(27)35)29(30,31)32/h6-7,9-10,12-13,22H,2-5,8,11,14-21H2,1H3

AuxInfo 1/0/N:18,20,22,23,21,1,2,24,4,5,19,3,6,26,25,14,15,16,17,27,28,7,8,9,10,11,12,13,29,35,36,37,31,32,30,33,34,38/E:(16,17)(18,19)(30,31,32)/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3d7;d4;s7;d5s9;s6d10;;;;s14;s15;;s13;s18;s19;s20;s21s22;;s24;s24;;s27;s8;s9s10s25;s14s15s26;s16s17s27;d13;s13s28;s29;s29;s29;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;/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;1.6937,16.0145,0;1.7071,11.0145,0;1.6964,15.0145,0;1.7044,12.0145,0;1.6991,14.0145,0;1.7018,13.0145,0;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;1.1937,16.0132,0;2.1937,16.0159,0;1.6924,16.5145,0;1.2071,11.0132,0;2.2071,11.0159,0;2.1964,15.0159,0;1.1964,15.0132,0;1.2044,12.0132,0;2.2044,12.0159,0;2.1991,14.0159,0;1.1991,14.0132,0;1.2018,13.0132,0;2.2018,13.0159,0;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 ChEBI5125_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5125_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5125_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5125_p0.sdf

Formula	C₂₉H₃₈F₃N₃O₂S
MW	549.7
InChIKey	LRWSFOSWNAQHHW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	79
Rotat_Bonds	13
Unbranched_Chain	6
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	6.33
logP	6.7702
PSA	61.32
MR	157.845
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-203.47606
PM7_Total_Energy_ev	-6798.85146
PM7_Electronic_Energy_ev	-62000.5876
PM7_Dipole_Debye	4.34845
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.829
PM7_LUMO_Energy_ev	-0.827
PM7_COSMO_Area_square_ang	549.54
PM7_COSMO_Volue_cubic_ang	656.16
PM7_Electron_Affinity_ev	0.827
PM7_Ionization_Energy_ev	7.829
PM7_Energy_Gap_ev	7.002
PM7_Global_Hardness_ev	3.501
PM7_Global_Softness_ev	0.2856326763781777
PM7_Chemical_Potential_ev	-4.328
PM7_Electronigativity_ev	4.328
PM7_Back_Donation_Energy_ev	-0.87525
PM7_Electrophilicity_ev	2.6751762353613255
OPENEYE_Name	2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl heptanoate
SMILES	c1ccc2c(c1)N(c3cc(ccc3S2)C(F)(F)F)CCCN4CCN(CC4)CCOC(=O)CCCCCC
Canonical_SMILES	CCCCCCC(=O)OCCN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)C(F)(F)F
InChI	1/C29H38F3N3O2S/c1-2-3-4-5-11-28(36)37-21-20-34-18-16-33(17-19-34)14-8-15-35-24-9-6-7-10-26(24)38-27-13-12-23(22-25(27)35)29(30,31)32/h6-7,9-10,12-13,22H,2-5,8,11,14-21H2,1H3
InChI_3D	1S/C29H38F3N3O2S/c1-2-3-4-5-11-28(36)37-21-20-34-18-16-33(17-19-34)14-8-15-35-24-9-6-7-10-26(24)38-27-13-12-23(22-25(27)35)29(30,31)32/h6-7,9-10,12-13,22H,2-5,8,11,14-21H2,1H3
AuxInfo	1/0/N:18,20,22,23,21,1,2,24,4,5,19,3,6,26,25,14,15,16,17,27,28,7,8,9,10,11,12,13,29,35,36,37,31,32,30,33,34,38/E:(16,17)(18,19)(30,31,32)/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3d7;d4;s7;d5s9;s6d10;;;;s14;s15;;s13;s18;s19;s20;s21s22;;s24;s24;;s27;s8;s9s10s25;s14s15s26;s16s17s27;d13;s13s28;s29;s29;s29;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;/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;1.6937,16.0145,0;1.7071,11.0145,0;1.6964,15.0145,0;1.7044,12.0145,0;1.6991,14.0145,0;1.7018,13.0145,0;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;1.1937,16.0132,0;2.1937,16.0159,0;1.6924,16.5145,0;1.2071,11.0132,0;2.2071,11.0159,0;2.1964,15.0159,0;1.1964,15.0132,0;1.2044,12.0132,0;2.2044,12.0159,0;2.1991,14.0159,0;1.1991,14.0132,0;1.2018,13.0132,0;2.2018,13.0159,0;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	ChEBI5125_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5125_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5125_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5125_p0.sdf