CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196102_p7 (2538858)

Formula C₂₀H₂₂ClFN₃O

MW 374.87

InChIKey DEGAULWTOQJMMN-XELFTTSBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 26

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 3.81

logP 4.4601

PSA 30.97

MR 105.2

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 126.40661

PM7_Total_Energy_ev -4332.59189

PM7_Electronic_Energy_ev -32522.73938

PM7_Dipole_Debye 19.68801

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.515

PM7_LUMO_Energy_ev -3.61

PM7_COSMO_Area_square_ang 393.76

PM7_COSMO_Volue_cubic_ang 436.98

PM7_Electron_Affinity_ev 3.61

PM7_Ionization_Energy_ev 11.515

PM7_Energy_Gap_ev 7.905

PM7_Global_Hardness_ev 3.9525

PM7_Global_Softness_ev 0.2530044275774826

PM7_Chemical_Potential_ev -7.5625

PM7_Electronigativity_ev 7.5625

PM7_Back_Donation_Energy_ev -0.988125

PM7_Electrophilicity_ev 7.234839500316255

OPENEYE_Name 2-[[4-[(4-chloro-3-fluoro-phenyl)methoxy]piperidin-1-ium-1-yl]methyl]imidazo[1,2-a]pyridine

SMILES c1cc(c(cc1COC2CC[NH+](CC2)Cc3cn4c(n3)cccc4)F)Cl

Canonical_SMILES Fc1cc(CO[C@@H]2CC[N@H+](CC2)Cc2nc3n(c2)cccc3)ccc1Cl

InChI 1/C20H21ClFN3O/c21-18-5-4-15(11-19(18)22)14-26-17-6-9-24(10-7-17)12-16-13-25-8-2-1-3-20(25)23-16/h1-5,8,11,13,17H,6-7,9-10,12,14H2/p+1/fC20H22ClFN3O/h24H/q+1

InChI_3D 1S/C20H21ClFN3O/c21-18-5-4-15(11-19(18)22)14-26-17-6-9-24(10-7-17)12-16-13-25-8-2-1-3-20(25)23-16/h1-5,8,11,13,17H,6-7,9-10,12,14H2/p+1

AuxInfo 1/1/N:11,12,10,1,2,14,15,13,16,17,3,20,4,19,5,8,18,7,6,9,26,25,21,23,22,24/E:(6,7)(9,10)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCNNN+OFClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;s3;s2d6;d4;;s9;d10;s11;d12;;;s14;s15;s14s15;s5;s8;s8d9;s4s9s13;s16s17s20;s18s19;s6;s7;s1;s2;s3;s4;s10;s11;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;s20;s23;/rC:11.8234,.0624,0;12.8286,.0596,0;11.8184,-1.6726,0;2.6938,1.3168,0;11.3234,-.8036,0;12.8236,-1.6754,0;13.3338,-.8094,0;3.2858,.5022,0;1.736,-.0013,0;.868,-.4979,0;;0,1.0058,0;.868,1.5137,0;6.634,-1.1358,0;7.7518,.1912,0;5.8652,-.4882,0;6.983,.8388,0;7.5734,-.7928,0;10.3234,-.8007,0;4.2858,.5023,0;2.6938,-.3126,0;1.736,1.0058,0;6.0358,.5024,0;9.3234,-.7979,0;13.3185,-2.5444,0;14.3338,-.8123,0;11.574,.4958,0;13.0785,.4926,0;11.5665,-2.1045,0;2.8483,1.7923,0;.8677,-.9979,0;-.4327,-.2506,0;-.4337,1.2545,0;.868,2.0137,0;6.884,-1.5688,0;6.2507,-1.4568,0;8.003,.6234,0;8.221,.0183,0;5.6152,-.9212,0;5.395,-.3181,0;6.7355,1.2732,0;7.3672,1.1587,0;7.6597,-1.2853,0;10.3219,-1.3007,0;10.3248,-.3007,0;4.2858,1.0023,0;4.2858,.0023,0;5.9509,.9951,0;

Duplicates CHEMBL5196102_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196102_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196102_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196102_p7.sdf

Formula	C₂₀H₂₂ClFN₃O
MW	374.87
InChIKey	DEGAULWTOQJMMN-XELFTTSBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	26
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	3.81
logP	4.4601
PSA	30.97
MR	105.2
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	126.40661
PM7_Total_Energy_ev	-4332.59189
PM7_Electronic_Energy_ev	-32522.73938
PM7_Dipole_Debye	19.68801
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.515
PM7_LUMO_Energy_ev	-3.61
PM7_COSMO_Area_square_ang	393.76
PM7_COSMO_Volue_cubic_ang	436.98
PM7_Electron_Affinity_ev	3.61
PM7_Ionization_Energy_ev	11.515
PM7_Energy_Gap_ev	7.905
PM7_Global_Hardness_ev	3.9525
PM7_Global_Softness_ev	0.2530044275774826
PM7_Chemical_Potential_ev	-7.5625
PM7_Electronigativity_ev	7.5625
PM7_Back_Donation_Energy_ev	-0.988125
PM7_Electrophilicity_ev	7.234839500316255
OPENEYE_Name	2-[[4-[(4-chloro-3-fluoro-phenyl)methoxy]piperidin-1-ium-1-yl]methyl]imidazo[1,2-a]pyridine
SMILES	c1cc(c(cc1COC2CC[NH+](CC2)Cc3cn4c(n3)cccc4)F)Cl
Canonical_SMILES	Fc1cc(CO[C@@H]2CC[N@H+](CC2)Cc2nc3n(c2)cccc3)ccc1Cl
InChI	1/C20H21ClFN3O/c21-18-5-4-15(11-19(18)22)14-26-17-6-9-24(10-7-17)12-16-13-25-8-2-1-3-20(25)23-16/h1-5,8,11,13,17H,6-7,9-10,12,14H2/p+1/fC20H22ClFN3O/h24H/q+1
InChI_3D	1S/C20H21ClFN3O/c21-18-5-4-15(11-19(18)22)14-26-17-6-9-24(10-7-17)12-16-13-25-8-2-1-3-20(25)23-16/h1-5,8,11,13,17H,6-7,9-10,12,14H2/p+1
AuxInfo	1/1/N:11,12,10,1,2,14,15,13,16,17,3,20,4,19,5,8,18,7,6,9,26,25,21,23,22,24/E:(6,7)(9,10)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCNNN+OFClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;s3;s2d6;d4;;s9;d10;s11;d12;;;s14;s15;s14s15;s5;s8;s8d9;s4s9s13;s16s17s20;s18s19;s6;s7;s1;s2;s3;s4;s10;s11;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;s20;s23;/rC:11.8234,.0624,0;12.8286,.0596,0;11.8184,-1.6726,0;2.6938,1.3168,0;11.3234,-.8036,0;12.8236,-1.6754,0;13.3338,-.8094,0;3.2858,.5022,0;1.736,-.0013,0;.868,-.4979,0;;0,1.0058,0;.868,1.5137,0;6.634,-1.1358,0;7.7518,.1912,0;5.8652,-.4882,0;6.983,.8388,0;7.5734,-.7928,0;10.3234,-.8007,0;4.2858,.5023,0;2.6938,-.3126,0;1.736,1.0058,0;6.0358,.5024,0;9.3234,-.7979,0;13.3185,-2.5444,0;14.3338,-.8123,0;11.574,.4958,0;13.0785,.4926,0;11.5665,-2.1045,0;2.8483,1.7923,0;.8677,-.9979,0;-.4327,-.2506,0;-.4337,1.2545,0;.868,2.0137,0;6.884,-1.5688,0;6.2507,-1.4568,0;8.003,.6234,0;8.221,.0183,0;5.6152,-.9212,0;5.395,-.3181,0;6.7355,1.2732,0;7.3672,1.1587,0;7.6597,-1.2853,0;10.3219,-1.3007,0;10.3248,-.3007,0;4.2858,1.0023,0;4.2858,.0023,0;5.9509,.9951,0;
Duplicates	CHEMBL5196102_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196102_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196102_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196102_p7.sdf