CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191655_p7 (2533991)

Formula C₂₀H₂₀FN₂O

MW 323.39

InChIKey CSSHXOCDFOBNLZ-ZGKIAVCXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.41

logP 3.7023

PSA 24.75

MR 100.364

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 173.58136

PM7_Total_Energy_ev -3850.87227

PM7_Electronic_Energy_ev -28315.80108

PM7_Dipole_Debye 12.29364

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.231

PM7_LUMO_Energy_ev -4.779

PM7_COSMO_Area_square_ang 350.51

PM7_COSMO_Volue_cubic_ang 394.18

PM7_Electron_Affinity_ev 4.779

PM7_Ionization_Energy_ev 11.231

PM7_Energy_Gap_ev 6.452

PM7_Global_Hardness_ev 3.226

PM7_Global_Softness_ev 0.30998140111593303

PM7_Chemical_Potential_ev -8.005

PM7_Electronigativity_ev 8.005

PM7_Back_Donation_Energy_ev -0.8065

PM7_Electrophilicity_ev 9.931807966522008

OPENEYE_Name (~{E})-3-[(1~{R},2~{S},4~{R})-5-(4-fluorophenyl)-5-aza-2-azoniabicyclo[2.2.1]heptan-2-yl]-1-phenyl-prop-2-en-1-one

SMILES c1ccc(cc1)C(=O)C=C[NH+]2CC3CC2CN3c4ccc(cc4)F

Canonical_SMILES Fc1ccc(cc1)N1C[C@H]2C[C@@H]1C[NH+]2/C=C/C(=O)c1ccccc1

InChI 1/C20H19FN2O/c21-16-6-8-17(9-7-16)23-14-18-12-19(23)13-22(18)11-10-20(24)15-4-2-1-3-5-15/h1-11,18-19H,12-14H2/p+1/fC20H20FN2O/h22H/q+1

InChI_3D 1S/C20H19FN2O/c21-16-6-8-17(9-7-16)23-14-18-12-19(23)13-22(18)11-10-20(24)15-4-2-1-3-5-15/h1-11,18-19H,12-14H2/p+1/b11-10+/t18-,19-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,8,9,6,7,13,14,16,18,17,10,12,11,19,20,15,24,22,21,23/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCCCNN+OFHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;w13;s10s13;;;;s16s17;s16s18;s11s17s20;s14s18s19;d15;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s16;s16;s17;s17;s18;s18;s19;s20;s22;/rC:-7.0484,3.6022,0;-6.0644,3.7806,0;-7.3913,2.6628,0;-5.4167,3.0119,0;-6.7436,1.894,0;1.7306,.0063,0;.8664,-1.4981,0;2.6022,-.4943,0;1.7381,-1.9988,0;-5.7531,2.0647,0;.8671,-.4981,0;2.6104,-1.4995,0;-4.1243,1.4755,0;-3.48,.7107,0;-5.1088,1.2999,0;-.4473,.4988,0;0,1.018,0;-1.7572,0,0;-.8786,1.5322,0;-.8638,-.5038,0;;-1.7572,1.018,0;-5.4489,.3596,0;3.4775,-1.9975,0;-7.3705,3.9846,0;-5.895,4.2511,0;-7.8836,2.5757,0;-4.9248,3.1011,0;-6.9151,1.4244,0;1.7288,.5063,0;.4336,-1.7484,0;3.034,-.2421,0;1.7377,-2.4988,0;-3.9542,1.9457,0;-3.6501,.2405,0;-.0511,.8038,0;-.0506,.1945,0;.1729,1.4872,0;.4922,.9302,0;-1.925,-.471,0;-2.2499,.0852,0;-.8786,2.0322,0;-.8602,-1.0038,0;-1.9301,1.4872,0;

Duplicates CHEMBL5191655_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191655_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191655_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191655_p7.sdf

Formula	C₂₀H₂₀FN₂O
MW	323.39
InChIKey	CSSHXOCDFOBNLZ-ZGKIAVCXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.41
logP	3.7023
PSA	24.75
MR	100.364
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	173.58136
PM7_Total_Energy_ev	-3850.87227
PM7_Electronic_Energy_ev	-28315.80108
PM7_Dipole_Debye	12.29364
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.231
PM7_LUMO_Energy_ev	-4.779
PM7_COSMO_Area_square_ang	350.51
PM7_COSMO_Volue_cubic_ang	394.18
PM7_Electron_Affinity_ev	4.779
PM7_Ionization_Energy_ev	11.231
PM7_Energy_Gap_ev	6.452
PM7_Global_Hardness_ev	3.226
PM7_Global_Softness_ev	0.30998140111593303
PM7_Chemical_Potential_ev	-8.005
PM7_Electronigativity_ev	8.005
PM7_Back_Donation_Energy_ev	-0.8065
PM7_Electrophilicity_ev	9.931807966522008
OPENEYE_Name	(~{E})-3-[(1~{R},2~{S},4~{R})-5-(4-fluorophenyl)-5-aza-2-azoniabicyclo[2.2.1]heptan-2-yl]-1-phenyl-prop-2-en-1-one
SMILES	c1ccc(cc1)C(=O)C=C[NH+]2CC3CC2CN3c4ccc(cc4)F
Canonical_SMILES	Fc1ccc(cc1)N1C[C@H]2C[C@@H]1C[NH+]2/C=C/C(=O)c1ccccc1
InChI	1/C20H19FN2O/c21-16-6-8-17(9-7-16)23-14-18-12-19(23)13-22(18)11-10-20(24)15-4-2-1-3-5-15/h1-11,18-19H,12-14H2/p+1/fC20H20FN2O/h22H/q+1
InChI_3D	1S/C20H19FN2O/c21-16-6-8-17(9-7-16)23-14-18-12-19(23)13-22(18)11-10-20(24)15-4-2-1-3-5-15/h1-11,18-19H,12-14H2/p+1/b11-10+/t18-,19-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,8,9,6,7,13,14,16,18,17,10,12,11,19,20,15,24,22,21,23/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCCCNN+OFHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;w13;s10s13;;;;s16s17;s16s18;s11s17s20;s14s18s19;d15;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s16;s16;s17;s17;s18;s18;s19;s20;s22;/rC:-7.0484,3.6022,0;-6.0644,3.7806,0;-7.3913,2.6628,0;-5.4167,3.0119,0;-6.7436,1.894,0;1.7306,.0063,0;.8664,-1.4981,0;2.6022,-.4943,0;1.7381,-1.9988,0;-5.7531,2.0647,0;.8671,-.4981,0;2.6104,-1.4995,0;-4.1243,1.4755,0;-3.48,.7107,0;-5.1088,1.2999,0;-.4473,.4988,0;0,1.018,0;-1.7572,0,0;-.8786,1.5322,0;-.8638,-.5038,0;;-1.7572,1.018,0;-5.4489,.3596,0;3.4775,-1.9975,0;-7.3705,3.9846,0;-5.895,4.2511,0;-7.8836,2.5757,0;-4.9248,3.1011,0;-6.9151,1.4244,0;1.7288,.5063,0;.4336,-1.7484,0;3.034,-.2421,0;1.7377,-2.4988,0;-3.9542,1.9457,0;-3.6501,.2405,0;-.0511,.8038,0;-.0506,.1945,0;.1729,1.4872,0;.4922,.9302,0;-1.925,-.471,0;-2.2499,.0852,0;-.8786,2.0322,0;-.8602,-1.0038,0;-1.9301,1.4872,0;
Duplicates	CHEMBL5191655_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191655_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191655_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191655_p7.sdf