CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177731_s0_p0 (93988)

Formula C₂₂H₂₆FN₃O₂S

MW 415.53

InChIKey IGMKTIJBFUMVIN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.21

logP 3.7138

PSA 77.07

MR 119.306

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.12221

PM7_Total_Energy_ev -4843.54674

PM7_Electronic_Energy_ev -39074.34811

PM7_Dipole_Debye 2.98378

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.357

PM7_LUMO_Energy_ev -0.661

PM7_COSMO_Area_square_ang 427.53

PM7_COSMO_Volue_cubic_ang 493.95

PM7_Electron_Affinity_ev 0.661

PM7_Ionization_Energy_ev 8.357

PM7_Energy_Gap_ev 7.696

PM7_Global_Hardness_ev 3.848

PM7_Global_Softness_ev 0.2598752598752599

PM7_Chemical_Potential_ev -4.509

PM7_Electronigativity_ev 4.509

PM7_Back_Donation_Energy_ev -0.962

PM7_Electrophilicity_ev 2.6417724792099793

OPENEYE_Name (2~{R})-1-[4-[1,3-benzothiazol-2-yl(methyl)amino]-1-piperidyl]-3-(4-fluorophenoxy)propan-2-ol

SMILES c1ccc2c(c1)nc(s2)N(C3CCN(CC3)CC(COc4ccc(cc4)F)O)C

Canonical_SMILES O[C@H](CN1CC[C@H](CC1)N(c1nc2c(s1)cccc2)C)COc1ccc(cc1)F

InChI 1/C22H26FN3O2S/c1-25(22-24-20-4-2-3-5-21(20)29-22)17-10-12-26(13-11-17)14-18(27)15-28-19-8-6-16(23)7-9-19/h2-9,17-18,27H,10-15H2,1H3

InChI_3D 1S/C22H26FN3O2S/c1-25(22-24-20-4-2-3-5-21(20)29-22)17-10-12-26(13-11-17)14-18(27)15-28-19-8-6-16(23)7-9-19/h2-9,17-18,27H,10-15H2,1H3/t18-/m1/s1

AuxInfo 1/0/N:19,1,2,3,8,6,7,4,5,14,15,16,17,20,21,11,18,22,10,9,12,13,28,23,25,24,26,27,29/E:(6,7)(8,9)(10,11)(12,13)/rA:55cCCCCCCCCCCCCCCCCCCCCCCNNNOOFSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;;;;s14;s15;s14s15;;;;s20s21;s9d13;s16s17s20;s13s18s19;s22;s10s21;s11;s12s13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s26;/rC:;0,1.0058,0;.868,-.4978,0;3.0141,-8.2618,0;2.4191,-6.632,0;2.0699,-8.6066,0;1.4748,-6.9768,0;.868,1.5138,0;1.736,-.0012,0;3.1839,-7.2763,0;1.2955,-7.9658,0;1.736,1.0058,0;3.2858,.5023,0;5.9295,-1.6529,0;4.2205,-1.3534,0;5.7559,-2.643,0;4.047,-2.3435,0;5.1609,-1.0131,0;4.7857,1.3684,0;4.6412,-3.9783,0;4.2959,-5.9483,0;4.4685,-4.9633,0;2.6938,-.3125,0;4.8138,-2.9934,0;4.2858,.5024,0;5.4535,-5.136,0;4.1233,-6.9333,0;.3561,-8.3088,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;3.398,-8.5822,0;2.5061,-6.1397,0;1.985,-9.0993,0;1.0924,-6.6547,0;.868,2.0138,0;6.1782,-1.2192,0;6.3997,-1.823,0;3.7205,-1.3534,0;4.1341,-.8609,0;6.2559,-2.6415,0;5.8452,-3.135,0;3.7957,-2.7758,0;3.5773,-2.1721,0;5.5433,-.691,0;5.2188,1.1184,0;4.3527,1.6184,0;5.0357,1.8014,0;4.1487,-3.892,0;5.1337,-4.0647,0;4.7884,-6.0346,0;3.8034,-5.862,0;3.976,-4.877,0;5.7745,-4.7526,0;

Duplicates ChEBI177731_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177731_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177731_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177731_s0_p0.sdf

Formula	C₂₂H₂₆FN₃O₂S
MW	415.53
InChIKey	IGMKTIJBFUMVIN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.21
logP	3.7138
PSA	77.07
MR	119.306
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.12221
PM7_Total_Energy_ev	-4843.54674
PM7_Electronic_Energy_ev	-39074.34811
PM7_Dipole_Debye	2.98378
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.357
PM7_LUMO_Energy_ev	-0.661
PM7_COSMO_Area_square_ang	427.53
PM7_COSMO_Volue_cubic_ang	493.95
PM7_Electron_Affinity_ev	0.661
PM7_Ionization_Energy_ev	8.357
PM7_Energy_Gap_ev	7.696
PM7_Global_Hardness_ev	3.848
PM7_Global_Softness_ev	0.2598752598752599
PM7_Chemical_Potential_ev	-4.509
PM7_Electronigativity_ev	4.509
PM7_Back_Donation_Energy_ev	-0.962
PM7_Electrophilicity_ev	2.6417724792099793
OPENEYE_Name	(2~{R})-1-[4-[1,3-benzothiazol-2-yl(methyl)amino]-1-piperidyl]-3-(4-fluorophenoxy)propan-2-ol
SMILES	c1ccc2c(c1)nc(s2)N(C3CCN(CC3)CC(COc4ccc(cc4)F)O)C
Canonical_SMILES	O[C@H](CN1CC[C@H](CC1)N(c1nc2c(s1)cccc2)C)COc1ccc(cc1)F
InChI	1/C22H26FN3O2S/c1-25(22-24-20-4-2-3-5-21(20)29-22)17-10-12-26(13-11-17)14-18(27)15-28-19-8-6-16(23)7-9-19/h2-9,17-18,27H,10-15H2,1H3
InChI_3D	1S/C22H26FN3O2S/c1-25(22-24-20-4-2-3-5-21(20)29-22)17-10-12-26(13-11-17)14-18(27)15-28-19-8-6-16(23)7-9-19/h2-9,17-18,27H,10-15H2,1H3/t18-/m1/s1
AuxInfo	1/0/N:19,1,2,3,8,6,7,4,5,14,15,16,17,20,21,11,18,22,10,9,12,13,28,23,25,24,26,27,29/E:(6,7)(8,9)(10,11)(12,13)/rA:55cCCCCCCCCCCCCCCCCCCCCCCNNNOOFSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;;;;s14;s15;s14s15;;;;s20s21;s9d13;s16s17s20;s13s18s19;s22;s10s21;s11;s12s13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s26;/rC:;0,1.0058,0;.868,-.4978,0;3.0141,-8.2618,0;2.4191,-6.632,0;2.0699,-8.6066,0;1.4748,-6.9768,0;.868,1.5138,0;1.736,-.0012,0;3.1839,-7.2763,0;1.2955,-7.9658,0;1.736,1.0058,0;3.2858,.5023,0;5.9295,-1.6529,0;4.2205,-1.3534,0;5.7559,-2.643,0;4.047,-2.3435,0;5.1609,-1.0131,0;4.7857,1.3684,0;4.6412,-3.9783,0;4.2959,-5.9483,0;4.4685,-4.9633,0;2.6938,-.3125,0;4.8138,-2.9934,0;4.2858,.5024,0;5.4535,-5.136,0;4.1233,-6.9333,0;.3561,-8.3088,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;3.398,-8.5822,0;2.5061,-6.1397,0;1.985,-9.0993,0;1.0924,-6.6547,0;.868,2.0138,0;6.1782,-1.2192,0;6.3997,-1.823,0;3.7205,-1.3534,0;4.1341,-.8609,0;6.2559,-2.6415,0;5.8452,-3.135,0;3.7957,-2.7758,0;3.5773,-2.1721,0;5.5433,-.691,0;5.2188,1.1184,0;4.3527,1.6184,0;5.0357,1.8014,0;4.1487,-3.892,0;5.1337,-4.0647,0;4.7884,-6.0346,0;3.8034,-5.862,0;3.976,-4.877,0;5.7745,-4.7526,0;
Duplicates	ChEBI177731_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177731_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177731_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177731_s0_p0.sdf