CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177731_s0_p7 (93989)

Formula C₂₂H₂₇FN₃O₂S

MW 416.53

InChIKey IGMKTIJBFUMVIN-UNTUZIRLNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.21

logP 3.928

PSA 78.27

MR 120.269

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 90.14151

PM7_Total_Energy_ev -4850.88382

PM7_Electronic_Energy_ev -40717.97814

PM7_Dipole_Debye 8.71448

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.752

PM7_LUMO_Energy_ev -3.714

PM7_COSMO_Area_square_ang 416.45

PM7_COSMO_Volue_cubic_ang 498.77

PM7_Electron_Affinity_ev 3.714

PM7_Ionization_Energy_ev 10.752

PM7_Energy_Gap_ev 7.038

PM7_Global_Hardness_ev 3.519

PM7_Global_Softness_ev 0.2841716396703609

PM7_Chemical_Potential_ev -7.233

PM7_Electronigativity_ev 7.233

PM7_Back_Donation_Energy_ev -0.87975

PM7_Electrophilicity_ev 7.4334028132992325

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

SMILES c1ccc2c(c1)nc(s2)N(C3CC[NH+](CC3)CC(COc4ccc(cc4)F)O)C

Canonical_SMILES O[C@H](C[N@@H+]1CC[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/p+1/fC22H27FN3O2S/h26H/q+1

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/p+1/t18-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCNN+NOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/rC:;0,1.0058,0;.868,-.4978,0;7.2088,-8.8305,0;5.7037,-7.9675,0;6.7088,-9.7025,0;5.2037,-8.8395,0;.868,1.5138,0;1.736,-.0012,0;6.7037,-7.9674,0;5.7037,-9.7114,0;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;5.6933,-4.5063,0;6.6985,-6.2353,0;6.1959,-5.3708,0;2.6938,-.3125,0;4.8138,-2.9934,0;4.2858,.5024,0;7.0605,-4.8682,0;7.2011,-7.0998,0;5.2063,-10.5789,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;7.7088,-8.8282,0;5.453,-7.5348,0;6.9614,-10.134,0;4.7037,-8.8395,0;.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;5.2611,-4.7576,0;6.1256,-4.255,0;7.1308,-5.984,0;6.2663,-6.4866,0;5.7637,-5.6221,0;7.059,-4.3682,0;4.4305,-3.3144,0;

Duplicates ChEBI177731_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177731_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177731_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177731_s0_p7.sdf

Formula	C₂₂H₂₇FN₃O₂S
MW	416.53
InChIKey	IGMKTIJBFUMVIN-UNTUZIRLNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.21
logP	3.928
PSA	78.27
MR	120.269
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	90.14151
PM7_Total_Energy_ev	-4850.88382
PM7_Electronic_Energy_ev	-40717.97814
PM7_Dipole_Debye	8.71448
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.752
PM7_LUMO_Energy_ev	-3.714
PM7_COSMO_Area_square_ang	416.45
PM7_COSMO_Volue_cubic_ang	498.77
PM7_Electron_Affinity_ev	3.714
PM7_Ionization_Energy_ev	10.752
PM7_Energy_Gap_ev	7.038
PM7_Global_Hardness_ev	3.519
PM7_Global_Softness_ev	0.2841716396703609
PM7_Chemical_Potential_ev	-7.233
PM7_Electronigativity_ev	7.233
PM7_Back_Donation_Energy_ev	-0.87975
PM7_Electrophilicity_ev	7.4334028132992325
OPENEYE_Name	(2~{R})-1-[4-[1,3-benzothiazol-2-yl(methyl)amino]piperidin-1-ium-1-yl]-3-(4-fluorophenoxy)propan-2-ol
SMILES	c1ccc2c(c1)nc(s2)N(C3CC[NH+](CC3)CC(COc4ccc(cc4)F)O)C
Canonical_SMILES	O[C@H](C[N@@H+]1CC[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/p+1/fC22H27FN3O2S/h26H/q+1
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/p+1/t18-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCNN+NOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/rC:;0,1.0058,0;.868,-.4978,0;7.2088,-8.8305,0;5.7037,-7.9675,0;6.7088,-9.7025,0;5.2037,-8.8395,0;.868,1.5138,0;1.736,-.0012,0;6.7037,-7.9674,0;5.7037,-9.7114,0;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;5.6933,-4.5063,0;6.6985,-6.2353,0;6.1959,-5.3708,0;2.6938,-.3125,0;4.8138,-2.9934,0;4.2858,.5024,0;7.0605,-4.8682,0;7.2011,-7.0998,0;5.2063,-10.5789,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;7.7088,-8.8282,0;5.453,-7.5348,0;6.9614,-10.134,0;4.7037,-8.8395,0;.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;5.2611,-4.7576,0;6.1256,-4.255,0;7.1308,-5.984,0;6.2663,-6.4866,0;5.7637,-5.6221,0;7.059,-4.3682,0;4.4305,-3.3144,0;
Duplicates	ChEBI177731_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177731_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177731_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177731_s0_p7.sdf