CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5597 (2378)

Formula C₂₇H₂₆FNO₃

MW 431.51

InChIKey LJIZUXQINHXGAO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.36

logP 5.7578

PSA 59.42

MR 124.106

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.27202

PM7_Total_Energy_ev -5204.54247

PM7_Electronic_Energy_ev -44848.70164

PM7_Dipole_Debye 5.021

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.29

PM7_LUMO_Energy_ev -0.685

PM7_COSMO_Area_square_ang 447.12

PM7_COSMO_Volue_cubic_ang 534.37

PM7_Electron_Affinity_ev 0.685

PM7_Ionization_Energy_ev 9.29

PM7_Energy_Gap_ev 8.605

PM7_Global_Hardness_ev 4.3025

PM7_Global_Softness_ev 0.23242300987797793

PM7_Chemical_Potential_ev -4.9875

PM7_Electronigativity_ev 4.9875

PM7_Back_Donation_Energy_ev -1.075625

PM7_Electrophilicity_ev 2.890779343404997

OPENEYE_Name (4~{R},6~{S})-6-[(~{E})-2-[4-(4-fluorophenyl)-2-isopropyl-6-phenyl-3-pyridyl]vinyl]-4-hydroxy-tetrahydropyran-2-one

SMILES c1ccc(cc1)c2cc(c(c(n2)C(C)C)C=CC3CC(CC(=O)O3)O)c4ccc(cc4)F

Canonical_SMILES O[C@H]1CC(=O)O[C@@H](C1)/C=C/c1c(nc(cc1c1ccc(cc1)F)c1ccccc1)C(C)C

InChI 1/C27H26FNO3/c1-17(2)27-23(13-12-22-14-21(30)15-26(31)32-22)24(18-8-10-20(28)11-9-18)16-25(29-27)19-6-4-3-5-7-19/h3-13,16-17,21-22,30H,14-15H2,1-2H3

InChI_3D 1S/C27H26FNO3/c1-17(2)27-23(13-12-22-14-21(30)15-26(31)32-22)24(18-8-10-20(28)11-9-18)16-25(29-27)19-6-4-3-5-7-19/h3-13,16-17,21-22,30H,14-15H2,1-2H3/b13-12+/t21-,22-/m1/s1

AuxInfo 1/0/N:25,26,1,2,3,4,5,6,7,8,9,20,19,22,21,10,27,11,12,15,24,23,14,13,16,18,17,32,28,31,29,30/E:(1,2)(4,5)(6,7)(8,9)(10,11)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;s6d7;d4s5;d10s11;s13;s8d9;s10s12;d14;;s14;w19;s18;;s20s22;s21s22;;;s17s25s26;d16s17;d18;s18s23;s24;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s20;s21;s21;s22;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s31;/rC:-3.479,3.0002,0;-2.6159,3.5053,0;-3.479,2.0002,0;-1.7439,3.0052,0;-2.607,1.5001,0;.8675,-1.4975,0;-.8675,-1.4975,0;.8675,-2.5027,0;-.8675,-2.5027,0;-.8675,.4975,0;0,-1,0;-1.735,2.0001,0;;.8675,.4975,0;0,-3.0104,0;-.8675,1.5027,0;.8675,1.5027,0;3.8168,-2.0916,0;2.3818,-.3797,0;3.2485,.119,0;4.8071,-2.2637,0;5.1042,-.5543,0;4.1138,-.3822,0;5.4458,-1.4942,0;1.2376,2.8676,0;2.6025,2.4976,0;1.735,2.0001,0;0,2.0104,0;3.1782,-2.8611,0;3.4651,-1.15,0;6.96,-.6169,0;0,-4.0104,0;-3.9128,3.2489,0;-2.6181,4.0053,0;-3.9116,1.7495,0;-1.3124,3.2578,0;-2.607,1.0001,0;1.3001,-1.2469,0;-1.3001,-1.2469,0;1.3012,-2.7514,0;-1.3012,-2.7514,0;-1.3001,.2469,0;2.381,-.8797,0;3.2492,.619,0;5.2413,-2.5118,0;4.6378,-2.7341,0;5.1034,-.0543,0;5.5965,-.4672,0;4.2846,.0877,0;5.7685,-1.8761,0;1.6713,3.1164,0;.8038,2.6189,0;.9888,3.3014,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;1.9837,1.5664,0;7.3934,-.8662,0;

Duplicates ChEBI5597

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5597.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5597.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5597.sdf

Formula	C₂₇H₂₆FNO₃
MW	431.51
InChIKey	LJIZUXQINHXGAO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.36
logP	5.7578
PSA	59.42
MR	124.106
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.27202
PM7_Total_Energy_ev	-5204.54247
PM7_Electronic_Energy_ev	-44848.70164
PM7_Dipole_Debye	5.021
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.29
PM7_LUMO_Energy_ev	-0.685
PM7_COSMO_Area_square_ang	447.12
PM7_COSMO_Volue_cubic_ang	534.37
PM7_Electron_Affinity_ev	0.685
PM7_Ionization_Energy_ev	9.29
PM7_Energy_Gap_ev	8.605
PM7_Global_Hardness_ev	4.3025
PM7_Global_Softness_ev	0.23242300987797793
PM7_Chemical_Potential_ev	-4.9875
PM7_Electronigativity_ev	4.9875
PM7_Back_Donation_Energy_ev	-1.075625
PM7_Electrophilicity_ev	2.890779343404997
OPENEYE_Name	(4~{R},6~{S})-6-[(~{E})-2-[4-(4-fluorophenyl)-2-isopropyl-6-phenyl-3-pyridyl]vinyl]-4-hydroxy-tetrahydropyran-2-one
SMILES	c1ccc(cc1)c2cc(c(c(n2)C(C)C)C=CC3CC(CC(=O)O3)O)c4ccc(cc4)F
Canonical_SMILES	O[C@H]1CC(=O)O[C@@H](C1)/C=C/c1c(nc(cc1c1ccc(cc1)F)c1ccccc1)C(C)C
InChI	1/C27H26FNO3/c1-17(2)27-23(13-12-22-14-21(30)15-26(31)32-22)24(18-8-10-20(28)11-9-18)16-25(29-27)19-6-4-3-5-7-19/h3-13,16-17,21-22,30H,14-15H2,1-2H3
InChI_3D	1S/C27H26FNO3/c1-17(2)27-23(13-12-22-14-21(30)15-26(31)32-22)24(18-8-10-20(28)11-9-18)16-25(29-27)19-6-4-3-5-7-19/h3-13,16-17,21-22,30H,14-15H2,1-2H3/b13-12+/t21-,22-/m1/s1
AuxInfo	1/0/N:25,26,1,2,3,4,5,6,7,8,9,20,19,22,21,10,27,11,12,15,24,23,14,13,16,18,17,32,28,31,29,30/E:(1,2)(4,5)(6,7)(8,9)(10,11)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;s6d7;d4s5;d10s11;s13;s8d9;s10s12;d14;;s14;w19;s18;;s20s22;s21s22;;;s17s25s26;d16s17;d18;s18s23;s24;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s20;s21;s21;s22;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s31;/rC:-3.479,3.0002,0;-2.6159,3.5053,0;-3.479,2.0002,0;-1.7439,3.0052,0;-2.607,1.5001,0;.8675,-1.4975,0;-.8675,-1.4975,0;.8675,-2.5027,0;-.8675,-2.5027,0;-.8675,.4975,0;0,-1,0;-1.735,2.0001,0;;.8675,.4975,0;0,-3.0104,0;-.8675,1.5027,0;.8675,1.5027,0;3.8168,-2.0916,0;2.3818,-.3797,0;3.2485,.119,0;4.8071,-2.2637,0;5.1042,-.5543,0;4.1138,-.3822,0;5.4458,-1.4942,0;1.2376,2.8676,0;2.6025,2.4976,0;1.735,2.0001,0;0,2.0104,0;3.1782,-2.8611,0;3.4651,-1.15,0;6.96,-.6169,0;0,-4.0104,0;-3.9128,3.2489,0;-2.6181,4.0053,0;-3.9116,1.7495,0;-1.3124,3.2578,0;-2.607,1.0001,0;1.3001,-1.2469,0;-1.3001,-1.2469,0;1.3012,-2.7514,0;-1.3012,-2.7514,0;-1.3001,.2469,0;2.381,-.8797,0;3.2492,.619,0;5.2413,-2.5118,0;4.6378,-2.7341,0;5.1034,-.0543,0;5.5965,-.4672,0;4.2846,.0877,0;5.7685,-1.8761,0;1.6713,3.1164,0;.8038,2.6189,0;.9888,3.3014,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;1.9837,1.5664,0;7.3934,-.8662,0;
Duplicates	ChEBI5597
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5597.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5597.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5597.sdf