CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34969 (11393)

Formula C₂₇H₂₈ClFN₂OS

MW 483.04

InChIKey IEAKXXNRGSLYTQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 8.01

logP 7.5174

PSA 53.6

MR 137.492

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 43.07551

PM7_Total_Energy_ev -5268.4219

PM7_Electronic_Energy_ev -49917.50349

PM7_Dipole_Debye 1.40535

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.058

PM7_LUMO_Energy_ev -0.317

PM7_COSMO_Area_square_ang 456.58

PM7_COSMO_Volue_cubic_ang 591.89

PM7_Electron_Affinity_ev 0.317

PM7_Ionization_Energy_ev 8.058

PM7_Energy_Gap_ev 7.741

PM7_Global_Hardness_ev 3.8705

PM7_Global_Softness_ev 0.258364552383413

PM7_Chemical_Potential_ev -4.1875

PM7_Electronigativity_ev 4.1875

PM7_Back_Donation_Energy_ev -0.967625

PM7_Electrophilicity_ev 2.2652313977522285

OPENEYE_Name 4-(2-chloro-4-methoxy-5-methyl-phenyl)-~{N}-[(1~{S})-2-cyclopropyl-1-(3-fluoro-4-methyl-phenyl)ethyl]-5-methyl-~{N}-prop-2-ynyl-thiazol-2-amine

SMILES C#CCN(c1nc(c(s1)C)c2cc(c(cc2Cl)OC)C)C(c3ccc(c(c3)F)C)CC4CC4

Canonical_SMILES C#CCN([C@H](c1ccc(c(c1)F)C)CC1CC1)c1sc(c(n1)c1cc(C)c(cc1Cl)OC)C

InChI 1/C27H28ClFN2OS/c1-6-11-31(24(13-19-8-9-19)20-10-7-16(2)23(29)14-20)27-30-26(18(4)33-27)21-12-17(3)25(32-5)15-22(21)28/h1,7,10,12,14-15,19,24H,8-9,11,13H2,2-5H3

InChI_3D 1S/C27H28ClFN2OS/c1-6-11-31(24(13-19-8-9-19)20-10-7-16(2)23(29)14-20)27-30-26(18(4)33-27)21-12-17(3)25(32-5)15-22(21)28/h1,7,10,12,14-15,19,24H,8-9,11,13H2,2-5H3/t24-/m0/s1

AuxInfo 1/0/N:1,21,22,23,24,2,4,18,19,3,25,5,26,6,7,10,11,16,20,9,8,14,13,27,12,15,17,33,31,28,29,30,32/E:(8,9)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;;;d5;s3d6;s4;s5;s7d11;s6d10;d7s8;s8;d15;;;s18;s18s19;s10;s11;s16;;s2;s20;s9s26;s15d17;s17s25s27;s12s24;s13;s16s17;s14;s1;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;/rC:4.4913,-.7507,0;3.7491,-.0806,0;3.7909,4.2579,0;4.0044,5.2349,0;-1.5881,-.6989,0;2.0948,4.6235,0;-.7776,-2.5329,0;-.5889,-.8082,0;2.8399,3.9488,0;3.2593,5.9096,0;-2.177,-1.5071,0;-1.7768,-2.4236,0;2.3007,5.6073,0;-.1785,-1.7258,0;;-.3065,.9519,0;1.3131,.9519,0;5.5401,2.5904,0;6.155,1.8018,0;5.1629,1.6622,0;3.4728,6.8865,0;-3.1711,-1.3983,0;-1.2577,1.2606,0;-1.9677,-4.1451,0;3.0068,.5895,0;3.4516,2.0283,0;2.4738,2.2375,0;1.0014,0,0;2.2646,1.2597,0;-2.3692,-3.2292,0;1.5594,6.2785,0;.5007,1.5426,0;.8155,-1.8346,0;4.8625,-1.0858,0;4.1616,3.9223,0;4.4806,5.3874,0;-1.7902,-.2415,0;1.6193,4.4689,0;-.5775,-2.9912,0;5.8752,2.9615,0;5.1166,2.856,0;6.3094,1.3262,0;6.5967,2.0362,0;5.1452,1.1625,0;3.9613,6.7798,0;2.9843,6.9933,0;3.5795,7.375,0;-3.1167,-.9013,0;-3.2255,-1.8954,0;-3.6681,-1.344,0;-1.412,.785,0;-1.1034,1.7361,0;-1.7333,1.4149,0;-1.5098,-3.9443,0;-2.4257,-4.3458,0;-1.767,-4.603,0;3.3419,.9607,0;2.6718,.2184,0;3.5563,2.5173,0;3.347,1.5394,0;1.9848,2.3421,0;

Duplicates ChEBI34969

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34969.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34969.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34969.sdf

Formula	C₂₇H₂₈ClFN₂OS
MW	483.04
InChIKey	IEAKXXNRGSLYTQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	8.01
logP	7.5174
PSA	53.6
MR	137.492
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	43.07551
PM7_Total_Energy_ev	-5268.4219
PM7_Electronic_Energy_ev	-49917.50349
PM7_Dipole_Debye	1.40535
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.058
PM7_LUMO_Energy_ev	-0.317
PM7_COSMO_Area_square_ang	456.58
PM7_COSMO_Volue_cubic_ang	591.89
PM7_Electron_Affinity_ev	0.317
PM7_Ionization_Energy_ev	8.058
PM7_Energy_Gap_ev	7.741
PM7_Global_Hardness_ev	3.8705
PM7_Global_Softness_ev	0.258364552383413
PM7_Chemical_Potential_ev	-4.1875
PM7_Electronigativity_ev	4.1875
PM7_Back_Donation_Energy_ev	-0.967625
PM7_Electrophilicity_ev	2.2652313977522285
OPENEYE_Name	4-(2-chloro-4-methoxy-5-methyl-phenyl)-~{N}-[(1~{S})-2-cyclopropyl-1-(3-fluoro-4-methyl-phenyl)ethyl]-5-methyl-~{N}-prop-2-ynyl-thiazol-2-amine
SMILES	C#CCN(c1nc(c(s1)C)c2cc(c(cc2Cl)OC)C)C(c3ccc(c(c3)F)C)CC4CC4
Canonical_SMILES	C#CCN([C@H](c1ccc(c(c1)F)C)CC1CC1)c1sc(c(n1)c1cc(C)c(cc1Cl)OC)C
InChI	1/C27H28ClFN2OS/c1-6-11-31(24(13-19-8-9-19)20-10-7-16(2)23(29)14-20)27-30-26(18(4)33-27)21-12-17(3)25(32-5)15-22(21)28/h1,7,10,12,14-15,19,24H,8-9,11,13H2,2-5H3
InChI_3D	1S/C27H28ClFN2OS/c1-6-11-31(24(13-19-8-9-19)20-10-7-16(2)23(29)14-20)27-30-26(18(4)33-27)21-12-17(3)25(32-5)15-22(21)28/h1,7,10,12,14-15,19,24H,8-9,11,13H2,2-5H3/t24-/m0/s1
AuxInfo	1/0/N:1,21,22,23,24,2,4,18,19,3,25,5,26,6,7,10,11,16,20,9,8,14,13,27,12,15,17,33,31,28,29,30,32/E:(8,9)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;;;d5;s3d6;s4;s5;s7d11;s6d10;d7s8;s8;d15;;;s18;s18s19;s10;s11;s16;;s2;s20;s9s26;s15d17;s17s25s27;s12s24;s13;s16s17;s14;s1;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;/rC:4.4913,-.7507,0;3.7491,-.0806,0;3.7909,4.2579,0;4.0044,5.2349,0;-1.5881,-.6989,0;2.0948,4.6235,0;-.7776,-2.5329,0;-.5889,-.8082,0;2.8399,3.9488,0;3.2593,5.9096,0;-2.177,-1.5071,0;-1.7768,-2.4236,0;2.3007,5.6073,0;-.1785,-1.7258,0;;-.3065,.9519,0;1.3131,.9519,0;5.5401,2.5904,0;6.155,1.8018,0;5.1629,1.6622,0;3.4728,6.8865,0;-3.1711,-1.3983,0;-1.2577,1.2606,0;-1.9677,-4.1451,0;3.0068,.5895,0;3.4516,2.0283,0;2.4738,2.2375,0;1.0014,0,0;2.2646,1.2597,0;-2.3692,-3.2292,0;1.5594,6.2785,0;.5007,1.5426,0;.8155,-1.8346,0;4.8625,-1.0858,0;4.1616,3.9223,0;4.4806,5.3874,0;-1.7902,-.2415,0;1.6193,4.4689,0;-.5775,-2.9912,0;5.8752,2.9615,0;5.1166,2.856,0;6.3094,1.3262,0;6.5967,2.0362,0;5.1452,1.1625,0;3.9613,6.7798,0;2.9843,6.9933,0;3.5795,7.375,0;-3.1167,-.9013,0;-3.2255,-1.8954,0;-3.6681,-1.344,0;-1.412,.785,0;-1.1034,1.7361,0;-1.7333,1.4149,0;-1.5098,-3.9443,0;-2.4257,-4.3458,0;-1.767,-4.603,0;3.3419,.9607,0;2.6718,.2184,0;3.5563,2.5173,0;3.347,1.5394,0;1.9848,2.3421,0;
Duplicates	ChEBI34969
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34969.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34969.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34969.sdf