CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184522 (99227)

Formula C₂₂H₂₆FN₃O₅S

MW 463.52

InChIKey SOEGVMSNJOCVHT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.44

logP 3.9624

PSA 118.07

MR 119.636

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -184.07457

PM7_Total_Energy_ev -5729.90838

PM7_Electronic_Energy_ev -49477.29159

PM7_Dipole_Debye 11.50114

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.764

PM7_LUMO_Energy_ev -1.036

PM7_COSMO_Area_square_ang 440.05

PM7_COSMO_Volue_cubic_ang 540.56

PM7_Electron_Affinity_ev 1.036

PM7_Ionization_Energy_ev 9.764

PM7_Energy_Gap_ev 8.728

PM7_Global_Hardness_ev 4.364

PM7_Global_Softness_ev 0.229147571035747

PM7_Chemical_Potential_ev -5.4

PM7_Electronigativity_ev 5.4

PM7_Back_Donation_Energy_ev -1.091

PM7_Electrophilicity_ev 3.3409715857011917

OPENEYE_Name ~{N}-[4-(4-fluorophenyl)-5-[(~{E})-2-[(2~{S},4~{R})-4-hydroxy-6-oxo-tetrahydropyran-2-yl]vinyl]-6-isopropyl-pyrimidin-2-yl]-~{N}-methyl-methanesulfonamide

SMILES c1cc(ccc1c2c(c(nc(n2)N(C)S(=O)(=O)C)C(C)C)C=CC3CC(CC(=O)O3)O)F

Canonical_SMILES O[C@@H]1C[C@@H](/C=C/c2c(nc(nc2c2ccc(cc2)F)N(S(=O)(=O)C)C)C(C)C)OC(=O)C1

InChI 1/C22H26FN3O5S/c1-13(2)20-18(10-9-17-11-16(27)12-19(28)31-17)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)32(4,29)30/h5-10,13,16-17,27H,11-12H2,1-4H3

InChI_3D 1S/C22H26FN3O5S/c1-13(2)20-18(10-9-17-11-16(27)12-19(28)31-17)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)32(4,29)30/h5-10,13,16-17,27H,11-12H2,1-4H3/b10-9+/t16-,17-/m1/s1

AuxInfo 1/0/N:18,19,20,21,1,2,3,4,13,12,15,14,22,5,7,17,16,6,11,9,8,10,31,24,23,25,30,26,27,28,29,32/E:(1,2)(5,6)(7,8)(29,30)/CRV:32.6/rA:58cCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;s3d4;s5d6;s6;;;s6;w12;s11;;s13s15;s14s15;;;;;s9s18s19;s8d10;d9s10;s10s20;d11;;;s11s16;s17;s7;s21s25d27d28;s1;s2;s3;s4;s12;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s30;/rC:-1.7306,.9976,0;-.8675,2.5026,0;-2.6026,1.4977,0;-1.7394,3.0027,0;-.8675,1.5026,0;;-2.6114,2.5028,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-2.9495,-2.5889,0;-1.5143,-.8771,0;-2.381,-.3783,0;-3.9398,-2.7609,0;-4.2368,-1.0515,0;-3.2464,-.8795,0;-4.5785,-1.9914,0;1.8674,-1.4976,0;-.1326,-1.4976,0;4.1174,1.3732,0;3.2586,3.8757,0;.8674,-1.4976,0;.8674,1.5126,0;1.7348,0,0;3.2529,1.8757,0;-2.3109,-3.3585,0;2.2558,2.8786,0;4.2558,2.8728,0;-2.5977,-1.6473,0;-6.0926,-1.114,0;-3.4789,3.0003,0;3.2558,2.8757,0;-1.7284,.4976,0;-.4348,2.7532,0;-3.0341,1.2451,0;-1.7394,3.5027,0;-1.5136,-1.3771,0;-2.3817,.1217,0;-4.374,-3.009,0;-3.7705,-3.2314,0;-4.236,-.5515,0;-4.7291,-.9644,0;-3.4171,-.4095,0;-4.9012,-2.3732,0;1.8674,-.9976,0;1.8674,-1.9976,0;2.3674,-1.4976,0;-.1326,-1.9976,0;-.1326,-.9976,0;-.6326,-1.4976,0;4.3687,1.8055,0;3.8662,.9409,0;4.5497,1.122,0;2.7586,3.8772,0;3.7586,3.8743,0;3.2601,4.3757,0;.8674,-1.9976,0;-6.526,-1.3633,0;

Duplicates ChEBI184522

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184522.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184522.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184522.sdf

Formula	C₂₂H₂₆FN₃O₅S
MW	463.52
InChIKey	SOEGVMSNJOCVHT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.44
logP	3.9624
PSA	118.07
MR	119.636
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-184.07457
PM7_Total_Energy_ev	-5729.90838
PM7_Electronic_Energy_ev	-49477.29159
PM7_Dipole_Debye	11.50114
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.764
PM7_LUMO_Energy_ev	-1.036
PM7_COSMO_Area_square_ang	440.05
PM7_COSMO_Volue_cubic_ang	540.56
PM7_Electron_Affinity_ev	1.036
PM7_Ionization_Energy_ev	9.764
PM7_Energy_Gap_ev	8.728
PM7_Global_Hardness_ev	4.364
PM7_Global_Softness_ev	0.229147571035747
PM7_Chemical_Potential_ev	-5.4
PM7_Electronigativity_ev	5.4
PM7_Back_Donation_Energy_ev	-1.091
PM7_Electrophilicity_ev	3.3409715857011917
OPENEYE_Name	~{N}-[4-(4-fluorophenyl)-5-[(~{E})-2-[(2~{S},4~{R})-4-hydroxy-6-oxo-tetrahydropyran-2-yl]vinyl]-6-isopropyl-pyrimidin-2-yl]-~{N}-methyl-methanesulfonamide
SMILES	c1cc(ccc1c2c(c(nc(n2)N(C)S(=O)(=O)C)C(C)C)C=CC3CC(CC(=O)O3)O)F
Canonical_SMILES	O[C@@H]1C[C@@H](/C=C/c2c(nc(nc2c2ccc(cc2)F)N(S(=O)(=O)C)C)C(C)C)OC(=O)C1
InChI	1/C22H26FN3O5S/c1-13(2)20-18(10-9-17-11-16(27)12-19(28)31-17)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)32(4,29)30/h5-10,13,16-17,27H,11-12H2,1-4H3
InChI_3D	1S/C22H26FN3O5S/c1-13(2)20-18(10-9-17-11-16(27)12-19(28)31-17)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)32(4,29)30/h5-10,13,16-17,27H,11-12H2,1-4H3/b10-9+/t16-,17-/m1/s1
AuxInfo	1/0/N:18,19,20,21,1,2,3,4,13,12,15,14,22,5,7,17,16,6,11,9,8,10,31,24,23,25,30,26,27,28,29,32/E:(1,2)(5,6)(7,8)(29,30)/CRV:32.6/rA:58cCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;s3d4;s5d6;s6;;;s6;w12;s11;;s13s15;s14s15;;;;;s9s18s19;s8d10;d9s10;s10s20;d11;;;s11s16;s17;s7;s21s25d27d28;s1;s2;s3;s4;s12;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s30;/rC:-1.7306,.9976,0;-.8675,2.5026,0;-2.6026,1.4977,0;-1.7394,3.0027,0;-.8675,1.5026,0;;-2.6114,2.5028,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-2.9495,-2.5889,0;-1.5143,-.8771,0;-2.381,-.3783,0;-3.9398,-2.7609,0;-4.2368,-1.0515,0;-3.2464,-.8795,0;-4.5785,-1.9914,0;1.8674,-1.4976,0;-.1326,-1.4976,0;4.1174,1.3732,0;3.2586,3.8757,0;.8674,-1.4976,0;.8674,1.5126,0;1.7348,0,0;3.2529,1.8757,0;-2.3109,-3.3585,0;2.2558,2.8786,0;4.2558,2.8728,0;-2.5977,-1.6473,0;-6.0926,-1.114,0;-3.4789,3.0003,0;3.2558,2.8757,0;-1.7284,.4976,0;-.4348,2.7532,0;-3.0341,1.2451,0;-1.7394,3.5027,0;-1.5136,-1.3771,0;-2.3817,.1217,0;-4.374,-3.009,0;-3.7705,-3.2314,0;-4.236,-.5515,0;-4.7291,-.9644,0;-3.4171,-.4095,0;-4.9012,-2.3732,0;1.8674,-.9976,0;1.8674,-1.9976,0;2.3674,-1.4976,0;-.1326,-1.9976,0;-.1326,-.9976,0;-.6326,-1.4976,0;4.3687,1.8055,0;3.8662,.9409,0;4.5497,1.122,0;2.7586,3.8772,0;3.7586,3.8743,0;3.2601,4.3757,0;.8674,-1.9976,0;-6.526,-1.3633,0;
Duplicates	ChEBI184522
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184522.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184522.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184522.sdf