CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199552_p7 (2542531)

Formula C₂₀H₂₃FN₃O

MW 340.42

InChIKey CSCQSUWEFAICMJ-NBBMATDFNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.2

logP 3.8067

PSA 30.97

MR 100.19

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 132.20004

PM7_Total_Energy_ev -4079.1898

PM7_Electronic_Energy_ev -30626.71842

PM7_Dipole_Debye 13.81718

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.669

PM7_LUMO_Energy_ev -3.608

PM7_COSMO_Area_square_ang 373.1

PM7_COSMO_Volue_cubic_ang 415.88

PM7_Electron_Affinity_ev 3.608

PM7_Ionization_Energy_ev 11.669

PM7_Energy_Gap_ev 8.061

PM7_Global_Hardness_ev 4.0305

PM7_Global_Softness_ev 0.24810817516437167

PM7_Chemical_Potential_ev -7.6385

PM7_Electronigativity_ev 7.6385

PM7_Back_Donation_Energy_ev -1.007625

PM7_Electrophilicity_ev 7.2381444299714675

OPENEYE_Name 1-[[4-[(3-fluorophenyl)methoxy]piperidin-1-ium-1-yl]methyl]imidazo[1,5-a]pyridine

SMILES c1cc(cc(c1)F)COC2CC[NH+](CC2)Cc3c4ccccn4cn3

Canonical_SMILES Fc1cccc(c1)CO[C@@H]1CC[N@H+](CC1)Cc1ncn2c1cccc2

InChI 1/C20H22FN3O/c21-17-5-3-4-16(12-17)14-25-18-7-10-23(11-8-18)13-19-20-6-1-2-9-24(20)15-22-19/h1-6,9,12,15,18H,7-8,10-11,13-14H2/p+1/fC20H23FN3O/h23H/q+1

InChI_3D 1S/C20H22FN3O/c21-17-5-3-4-16(12-17)14-25-18-7-10-23(11-8-18)13-19-20-6-1-2-9-24(20)15-22-19/h1-6,9,12,15,18H,7-8,10-11,13-14H2/p+1

AuxInfo 1/1/N:11,12,1,2,3,10,14,15,13,16,17,4,20,19,5,6,7,18,9,8,25,21,23,22,24/E:(7,8)(10,11)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCNNN+OFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;;d8;s8;d10;s11;d12;;;s14;s15;s14s15;s6;s9;d5s9;s5s8s13;s16s17s20;s18s19;s7;s1;s2;s3;s4;s5;s10;s11;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;s20;s23;/rC:6.062,9.2489,0;5.7543,8.2974,0;7.0455,9.4564,0;7.4037,7.7588,0;2.6938,-1.3184,0;6.4201,7.5513,0;7.7214,8.7124,0;1.736,0,0;2.6938,.311,0;.868,.5079,0;;0,-1.0058,0;.868,-1.5037,0;5.2865,2.9889,0;4.3701,4.4621,0;4.433,2.458,0;3.5165,3.9312,0;5.2507,3.9883,0;6.1083,6.6012,0;3.0028,1.262,0;3.2858,-.5036,0;1.736,-1.0071,0;3.5437,2.9264,0;5.7965,5.651,0;8.6998,8.9189,0;5.7274,9.6205,0;5.265,8.1942,0;7.1994,9.9322,0;7.7366,7.3858,0;2.8483,-1.7939,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;.8677,-2.0037,0;5.7756,3.0928,0;5.4734,2.5251,0;4.0366,4.8347,0;4.6794,4.8549,0;4.7676,2.0864,0;4.1259,2.0634,0;3.0269,3.8301,0;3.3311,4.3955,0;5.7458,3.9182,0;6.5834,6.4453,0;5.6332,6.7571,0;2.5273,1.4166,0;3.4784,1.1075,0;3.0488,2.9979,0;

Duplicates CHEMBL5199552_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199552_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199552_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199552_p7.sdf

Formula	C₂₀H₂₃FN₃O
MW	340.42
InChIKey	CSCQSUWEFAICMJ-NBBMATDFNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.2
logP	3.8067
PSA	30.97
MR	100.19
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	132.20004
PM7_Total_Energy_ev	-4079.1898
PM7_Electronic_Energy_ev	-30626.71842
PM7_Dipole_Debye	13.81718
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.669
PM7_LUMO_Energy_ev	-3.608
PM7_COSMO_Area_square_ang	373.1
PM7_COSMO_Volue_cubic_ang	415.88
PM7_Electron_Affinity_ev	3.608
PM7_Ionization_Energy_ev	11.669
PM7_Energy_Gap_ev	8.061
PM7_Global_Hardness_ev	4.0305
PM7_Global_Softness_ev	0.24810817516437167
PM7_Chemical_Potential_ev	-7.6385
PM7_Electronigativity_ev	7.6385
PM7_Back_Donation_Energy_ev	-1.007625
PM7_Electrophilicity_ev	7.2381444299714675
OPENEYE_Name	1-[[4-[(3-fluorophenyl)methoxy]piperidin-1-ium-1-yl]methyl]imidazo[1,5-a]pyridine
SMILES	c1cc(cc(c1)F)COC2CC[NH+](CC2)Cc3c4ccccn4cn3
Canonical_SMILES	Fc1cccc(c1)CO[C@@H]1CC[N@H+](CC1)Cc1ncn2c1cccc2
InChI	1/C20H22FN3O/c21-17-5-3-4-16(12-17)14-25-18-7-10-23(11-8-18)13-19-20-6-1-2-9-24(20)15-22-19/h1-6,9,12,15,18H,7-8,10-11,13-14H2/p+1/fC20H23FN3O/h23H/q+1
InChI_3D	1S/C20H22FN3O/c21-17-5-3-4-16(12-17)14-25-18-7-10-23(11-8-18)13-19-20-6-1-2-9-24(20)15-22-19/h1-6,9,12,15,18H,7-8,10-11,13-14H2/p+1
AuxInfo	1/1/N:11,12,1,2,3,10,14,15,13,16,17,4,20,19,5,6,7,18,9,8,25,21,23,22,24/E:(7,8)(10,11)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCNNN+OFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;;d8;s8;d10;s11;d12;;;s14;s15;s14s15;s6;s9;d5s9;s5s8s13;s16s17s20;s18s19;s7;s1;s2;s3;s4;s5;s10;s11;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;s20;s23;/rC:6.062,9.2489,0;5.7543,8.2974,0;7.0455,9.4564,0;7.4037,7.7588,0;2.6938,-1.3184,0;6.4201,7.5513,0;7.7214,8.7124,0;1.736,0,0;2.6938,.311,0;.868,.5079,0;;0,-1.0058,0;.868,-1.5037,0;5.2865,2.9889,0;4.3701,4.4621,0;4.433,2.458,0;3.5165,3.9312,0;5.2507,3.9883,0;6.1083,6.6012,0;3.0028,1.262,0;3.2858,-.5036,0;1.736,-1.0071,0;3.5437,2.9264,0;5.7965,5.651,0;8.6998,8.9189,0;5.7274,9.6205,0;5.265,8.1942,0;7.1994,9.9322,0;7.7366,7.3858,0;2.8483,-1.7939,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;.8677,-2.0037,0;5.7756,3.0928,0;5.4734,2.5251,0;4.0366,4.8347,0;4.6794,4.8549,0;4.7676,2.0864,0;4.1259,2.0634,0;3.0269,3.8301,0;3.3311,4.3955,0;5.7458,3.9182,0;6.5834,6.4453,0;5.6332,6.7571,0;2.5273,1.4166,0;3.4784,1.1075,0;3.0488,2.9979,0;
Duplicates	CHEMBL5199552_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199552_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199552_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199552_p7.sdf