CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180488_p0 (96314)

Formula C₂₃H₂₇F₃N₂OS

MW 436.54

InChIKey NJMYODHXAKYRHW-XRUHUQMQNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 57

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.05

logP 4.9059

PSA 54.41

MR 123.196

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 227.71165

PM7_Total_Energy_ev -5414.86956

PM7_Electronic_Energy_ev -45744.11408

PM7_Dipole_Debye 31.19469

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.782

PM7_LUMO_Energy_ev -7.792

PM7_COSMO_Area_square_ang 415.35

PM7_COSMO_Volue_cubic_ang 513.45

PM7_Electron_Affinity_ev 7.792

PM7_Ionization_Energy_ev 12.782

PM7_Energy_Gap_ev 4.99

PM7_Global_Hardness_ev 2.495

PM7_Global_Softness_ev 0.40080160320641284

PM7_Chemical_Potential_ev -10.287

PM7_Electronigativity_ev 10.287

PM7_Back_Donation_Energy_ev -0.62375

PM7_Electrophilicity_ev 21.2068875751503

OPENEYE_Name 2-[4-[(3~{Z})-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazine-1,4-diium-1-yl]ethanol

SMILES c1ccc2c(c1)C(=CCC[NH+]3CC[NH+](CC3)CCO)c4cc(ccc4S2)C(F)(F)F

Canonical_SMILES OCC[N@@H+]1CC[N@H+](CC1)CC/C=C1/c2ccccc2Sc2c1cc(cc2)C(F)(F)F

InChI 1/C23H25F3N2OS/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)30-22)5-3-9-27-10-12-28(13-11-27)14-15-29/h1-2,4-8,16,29H,3,9-15H2/p+2/fC23H27F3N2OS/h27-28H/q+2

InChI_3D 1S/C23H25F3N2OS/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)30-22)5-3-9-27-10-12-28(13-11-27)14-15-29/h1-2,4-8,16,29H,3,9-15H2/p+2/b18-5-

AuxInfo 1/1/N:1,2,19,3,14,5,4,6,20,15,16,17,18,21,22,7,10,13,8,9,11,12,23,27,28,29,24,25,26,30/E:(10,11)(12,13)(24,25,26)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCN+N+OFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d7;d5s8;s6d9;s8s9;w13;;;s15;s16;s14;s19;;s21;s10;s15s16s20;s17s18s21;s22;s23;s23;s23;s11s12;s1;s2;s3;s4;s5;s6;s7;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s25;s26;/rC:.059,-4.5935,0;-.2883,-5.5373,0;1.0489,-4.4166,0;4.6066,-7.3384,0;.3543,-6.304,0;3.6136,-7.5073,0;4.3093,-5.615,0;1.688,-5.193,0;3.3195,-5.7911,0;4.9544,-6.3922,0;1.3419,-6.1373,0;2.9716,-6.7373,0;2.6752,-5.0164,0;3.2752,-3.3725,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;2.6331,-2.6059,0;1.991,-1.8392,0;-.2601,2.851,0;-.9043,3.6158,0;5.94,-6.2228,0;.8674,-.4976,0;.8674,1.5126,0;-1.5486,4.3806,0;5.7705,-5.2372,0;6.1094,-7.2083,0;6.9255,-6.0533,0;1.9829,-6.9048,0;-.2621,-4.2102,0;-.7809,-5.6231,0;1.2216,-3.9474,0;4.9262,-7.7229,0;.1814,-6.7732,0;3.4404,-7.9764,0;4.4812,-5.1454,0;3.7677,-3.2861,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;2.2498,-2.9269,0;3.0164,-2.2848,0;1.6077,-2.1603,0;2.3744,-1.5182,0;.1223,3.1731,0;-.6425,2.5289,0;-1.2867,3.2937,0;-.5219,3.9379,0;.5464,-.8809,0;1.1895,1.895,0;-2.0408,4.2928,0;

Duplicates ChEBI180488_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180488_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180488_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180488_p0.sdf

Formula	C₂₃H₂₇F₃N₂OS
MW	436.54
InChIKey	NJMYODHXAKYRHW-XRUHUQMQNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	57
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.05
logP	4.9059
PSA	54.41
MR	123.196
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	227.71165
PM7_Total_Energy_ev	-5414.86956
PM7_Electronic_Energy_ev	-45744.11408
PM7_Dipole_Debye	31.19469
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.782
PM7_LUMO_Energy_ev	-7.792
PM7_COSMO_Area_square_ang	415.35
PM7_COSMO_Volue_cubic_ang	513.45
PM7_Electron_Affinity_ev	7.792
PM7_Ionization_Energy_ev	12.782
PM7_Energy_Gap_ev	4.99
PM7_Global_Hardness_ev	2.495
PM7_Global_Softness_ev	0.40080160320641284
PM7_Chemical_Potential_ev	-10.287
PM7_Electronigativity_ev	10.287
PM7_Back_Donation_Energy_ev	-0.62375
PM7_Electrophilicity_ev	21.2068875751503
OPENEYE_Name	2-[4-[(3~{Z})-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazine-1,4-diium-1-yl]ethanol
SMILES	c1ccc2c(c1)C(=CCC[NH+]3CC[NH+](CC3)CCO)c4cc(ccc4S2)C(F)(F)F
Canonical_SMILES	OCC[N@@H+]1CC[N@H+](CC1)CC/C=C1/c2ccccc2Sc2c1cc(cc2)C(F)(F)F
InChI	1/C23H25F3N2OS/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)30-22)5-3-9-27-10-12-28(13-11-27)14-15-29/h1-2,4-8,16,29H,3,9-15H2/p+2/fC23H27F3N2OS/h27-28H/q+2
InChI_3D	1S/C23H25F3N2OS/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)30-22)5-3-9-27-10-12-28(13-11-27)14-15-29/h1-2,4-8,16,29H,3,9-15H2/p+2/b18-5-
AuxInfo	1/1/N:1,2,19,3,14,5,4,6,20,15,16,17,18,21,22,7,10,13,8,9,11,12,23,27,28,29,24,25,26,30/E:(10,11)(12,13)(24,25,26)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCN+N+OFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d7;d5s8;s6d9;s8s9;w13;;;s15;s16;s14;s19;;s21;s10;s15s16s20;s17s18s21;s22;s23;s23;s23;s11s12;s1;s2;s3;s4;s5;s6;s7;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s25;s26;/rC:.059,-4.5935,0;-.2883,-5.5373,0;1.0489,-4.4166,0;4.6066,-7.3384,0;.3543,-6.304,0;3.6136,-7.5073,0;4.3093,-5.615,0;1.688,-5.193,0;3.3195,-5.7911,0;4.9544,-6.3922,0;1.3419,-6.1373,0;2.9716,-6.7373,0;2.6752,-5.0164,0;3.2752,-3.3725,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;2.6331,-2.6059,0;1.991,-1.8392,0;-.2601,2.851,0;-.9043,3.6158,0;5.94,-6.2228,0;.8674,-.4976,0;.8674,1.5126,0;-1.5486,4.3806,0;5.7705,-5.2372,0;6.1094,-7.2083,0;6.9255,-6.0533,0;1.9829,-6.9048,0;-.2621,-4.2102,0;-.7809,-5.6231,0;1.2216,-3.9474,0;4.9262,-7.7229,0;.1814,-6.7732,0;3.4404,-7.9764,0;4.4812,-5.1454,0;3.7677,-3.2861,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;2.2498,-2.9269,0;3.0164,-2.2848,0;1.6077,-2.1603,0;2.3744,-1.5182,0;.1223,3.1731,0;-.6425,2.5289,0;-1.2867,3.2937,0;-.5219,3.9379,0;.5464,-.8809,0;1.1895,1.895,0;-2.0408,4.2928,0;
Duplicates	ChEBI180488_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180488_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180488_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180488_p0.sdf