CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198153_t1 (2541061)

Formula C₂₂H₂₂FNO₄

MW 383.42

InChIKey STLRWAQEAULIBR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.71

logP 3.2092

PSA 55.84

MR 105.628

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.66191

PM7_Total_Energy_ev -4831.0266

PM7_Electronic_Energy_ev -38663.97456

PM7_Dipole_Debye 5.21519

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.912

PM7_LUMO_Energy_ev -0.451

PM7_COSMO_Area_square_ang 380.08

PM7_COSMO_Volue_cubic_ang 448.1

PM7_Electron_Affinity_ev 0.451

PM7_Ionization_Energy_ev 8.912

PM7_Energy_Gap_ev 8.461

PM7_Global_Hardness_ev 4.2305

PM7_Global_Softness_ev 0.23637867864318637

PM7_Chemical_Potential_ev -4.6815

PM7_Electronigativity_ev 4.6815

PM7_Back_Donation_Energy_ev -1.057625

PM7_Electrophilicity_ev 2.5902898298073516

OPENEYE_Name 2-[(3~{S},3~{a}~{R},9~{b}~{R})-3-(3-fluoro-4-methoxy-phenyl)-8-methoxy-1,3,3~{a},4,5,9~{b}-hexahydrobenzo[e]isoindol-2-yl]-2-oxo-acetaldehyde

SMILES c1cc(c(cc1C2C3C(c4cc(ccc4CC3)OC)CN2C(=O)C=O)F)OC

Canonical_SMILES COc1ccc2c(c1)[C@@H]1CN([C@@H]([C@@H]1CC2)c1ccc(c(c1)F)OC)C(=O)C=O

InChI 1/C22H22FNO4/c1-27-15-6-3-13-4-7-16-18(17(13)10-15)11-24(21(26)12-25)22(16)14-5-8-20(28-2)19(23)9-14/h3,5-6,8-10,12,16,18,22H,4,7,11H2,1-2H3

InChI_3D 1S/C22H22FNO4/c1-27-15-6-3-13-4-7-16-18(17(13)10-15)11-24(21(26)12-25)22(16)14-5-8-20(28-2)19(23)9-14/h3,5-6,8-10,12,16,18,22H,4,7,11H2,1-2H3/t16-,18-,22-/m1/s1

AuxInfo 1/0/N:20,21,2,16,1,4,17,3,6,5,13,22,9,8,10,19,7,14,12,11,15,18,28,23,25,24,26,27/rA:50cCCCCCCCCCCCCCCCCCCCCCCNOOOOFHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;s1d6;s2d7;s4d5;s3;s6d11;;s7s13;;s9;s16;s8;s14s17s18;;;s15;s13s15s18;d15;d22;s10s20;s11s21;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;/rC:5.7472,3.5475,0;.8679,-.4978,0;6.6127,4.0484,0;;.8679,1.5134,0;6.612,2.0432,0;1.7358,1.0056,0;5.7424,2.5475,0;1.7371,0,0;0,1.0056,0;7.4823,3.5442,0;7.4864,2.539,0;2.814,2.4976,0;2.6012,1.5124,0;4.3198,3.4643,0;2.6038,-.4989,0;3.4748,.0022,0;4.224,1.6775,0;3.4726,1.0054,0;-.8704,2.5031,0;8.3467,5.0451,0;3.8226,4.3319,0;3.817,2.5999,0;5.3198,3.4611,0;2.8226,4.3351,0;-.8675,1.5031,0;8.3478,4.0451,0;8.3515,2.0374,0;5.3147,3.7983,0;.8677,-.9978,0;6.613,4.5484,0;-.4327,-.2506,0;.8679,2.0134,0;6.6096,1.5432,0;2.3169,2.5515,0;2.8156,2.9976,0;2.6019,1.0124,0;2.925,-.8821,0;2.2825,-.882,0;3.9671,.0895,0;3.6457,-.4677,0;4.5166,1.272,0;3.422,1.5028,0;-.3704,2.5045,0;-1.3704,2.5016,0;-.8718,3.0031,0;7.8467,5.0446,0;8.8467,5.0456,0;8.3462,5.5451,0;4.0739,4.7642,0;

Duplicates CHEMBL5198153_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198153_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198153_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198153_t1.sdf

Formula	C₂₂H₂₂FNO₄
MW	383.42
InChIKey	STLRWAQEAULIBR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.71
logP	3.2092
PSA	55.84
MR	105.628
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.66191
PM7_Total_Energy_ev	-4831.0266
PM7_Electronic_Energy_ev	-38663.97456
PM7_Dipole_Debye	5.21519
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.912
PM7_LUMO_Energy_ev	-0.451
PM7_COSMO_Area_square_ang	380.08
PM7_COSMO_Volue_cubic_ang	448.1
PM7_Electron_Affinity_ev	0.451
PM7_Ionization_Energy_ev	8.912
PM7_Energy_Gap_ev	8.461
PM7_Global_Hardness_ev	4.2305
PM7_Global_Softness_ev	0.23637867864318637
PM7_Chemical_Potential_ev	-4.6815
PM7_Electronigativity_ev	4.6815
PM7_Back_Donation_Energy_ev	-1.057625
PM7_Electrophilicity_ev	2.5902898298073516
OPENEYE_Name	2-[(3~{S},3~{a}~{R},9~{b}~{R})-3-(3-fluoro-4-methoxy-phenyl)-8-methoxy-1,3,3~{a},4,5,9~{b}-hexahydrobenzo[e]isoindol-2-yl]-2-oxo-acetaldehyde
SMILES	c1cc(c(cc1C2C3C(c4cc(ccc4CC3)OC)CN2C(=O)C=O)F)OC
Canonical_SMILES	COc1ccc2c(c1)[C@@H]1CN([C@@H]([C@@H]1CC2)c1ccc(c(c1)F)OC)C(=O)C=O
InChI	1/C22H22FNO4/c1-27-15-6-3-13-4-7-16-18(17(13)10-15)11-24(21(26)12-25)22(16)14-5-8-20(28-2)19(23)9-14/h3,5-6,8-10,12,16,18,22H,4,7,11H2,1-2H3
InChI_3D	1S/C22H22FNO4/c1-27-15-6-3-13-4-7-16-18(17(13)10-15)11-24(21(26)12-25)22(16)14-5-8-20(28-2)19(23)9-14/h3,5-6,8-10,12,16,18,22H,4,7,11H2,1-2H3/t16-,18-,22-/m1/s1
AuxInfo	1/0/N:20,21,2,16,1,4,17,3,6,5,13,22,9,8,10,19,7,14,12,11,15,18,28,23,25,24,26,27/rA:50cCCCCCCCCCCCCCCCCCCCCCCNOOOOFHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;s1d6;s2d7;s4d5;s3;s6d11;;s7s13;;s9;s16;s8;s14s17s18;;;s15;s13s15s18;d15;d22;s10s20;s11s21;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;/rC:5.7472,3.5475,0;.8679,-.4978,0;6.6127,4.0484,0;;.8679,1.5134,0;6.612,2.0432,0;1.7358,1.0056,0;5.7424,2.5475,0;1.7371,0,0;0,1.0056,0;7.4823,3.5442,0;7.4864,2.539,0;2.814,2.4976,0;2.6012,1.5124,0;4.3198,3.4643,0;2.6038,-.4989,0;3.4748,.0022,0;4.224,1.6775,0;3.4726,1.0054,0;-.8704,2.5031,0;8.3467,5.0451,0;3.8226,4.3319,0;3.817,2.5999,0;5.3198,3.4611,0;2.8226,4.3351,0;-.8675,1.5031,0;8.3478,4.0451,0;8.3515,2.0374,0;5.3147,3.7983,0;.8677,-.9978,0;6.613,4.5484,0;-.4327,-.2506,0;.8679,2.0134,0;6.6096,1.5432,0;2.3169,2.5515,0;2.8156,2.9976,0;2.6019,1.0124,0;2.925,-.8821,0;2.2825,-.882,0;3.9671,.0895,0;3.6457,-.4677,0;4.5166,1.272,0;3.422,1.5028,0;-.3704,2.5045,0;-1.3704,2.5016,0;-.8718,3.0031,0;7.8467,5.0446,0;8.8467,5.0456,0;8.3462,5.5451,0;4.0739,4.7642,0;
Duplicates	CHEMBL5198153_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198153_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198153_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198153_t1.sdf