CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198353_p7 (2541274)

Formula C₂₀H₂₂ClFN₃O

MW 374.87

InChIKey FNNNBFYNDLVVGH-CHOYWQQENA-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 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.35

logP 4.6887

PSA 42.35

MR 106.101

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 137.39582

PM7_Total_Energy_ev -4332.14306

PM7_Electronic_Energy_ev -32312.33259

PM7_Dipole_Debye 15.80569

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.622

PM7_LUMO_Energy_ev -4.011

PM7_COSMO_Area_square_ang 391.11

PM7_COSMO_Volue_cubic_ang 439.59

PM7_Electron_Affinity_ev 4.011

PM7_Ionization_Energy_ev 11.622

PM7_Energy_Gap_ev 7.611

PM7_Global_Hardness_ev 3.8055

PM7_Global_Softness_ev 0.2627775587964788

PM7_Chemical_Potential_ev -7.8165

PM7_Electronigativity_ev 7.8165

PM7_Back_Donation_Energy_ev -0.951375

PM7_Electrophilicity_ev 8.027548581001183

OPENEYE_Name 5-[[4-[(4-chloro-3-fluoro-phenyl)methoxy]piperidin-1-ium-1-yl]methyl]-1~{H}-indazole

SMILES c1cc2c(cc1C[NH+]3CCC(CC3)OCc4ccc(c(c4)F)Cl)cn[nH]2

Canonical_SMILES Fc1cc(CO[C@@H]2CC[N@H+](CC2)Cc2ccc3c(c2)cn[nH]3)ccc1Cl

InChI 1/C20H21ClFN3O/c21-18-3-1-15(10-19(18)22)13-26-17-5-7-25(8-6-17)12-14-2-4-20-16(9-14)11-23-24-20/h1-4,9-11,17H,5-8,12-13H2,(H,23,24)/p+1/fC20H22ClFN3O/h24-25H/q+1

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

AuxInfo 1/1/N:2,1,4,3,14,15,16,17,5,6,7,19,20,9,10,8,18,13,12,11,26,25,21,22,23,24/E:(5,6)(7,8)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCNNN+OFClHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s5s7;s1d5;s2d6;s3d8;s6;s4d12;;;s14;s15;s14s15;s9;s10;d7;s11s21;s16s17s19;s18s20;s12;s13;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;s20;s22;s23;/rC:0,1.0058,0;-7.6084,-3.8982,0;.868,1.5137,0;-8.4797,-4.3994,0;.868,-.4979,0;-8.4736,-2.3943,0;2.6938,-.3126,0;1.736,-.0013,0;;-7.6098,-2.8981,0;1.736,1.0058,0;-9.3449,-2.8955,0;-9.3524,-3.9007,0;-3.7183,-.2605,0;-4.0205,-1.969,0;-2.7285,-.4357,0;-3.0307,-2.1441,0;-4.3593,-1.0281,0;-.8653,-.5012,0;-6.743,-2.3995,0;3.2858,.5022,0;2.6938,1.3168,0;-2.3796,-1.3783,0;-5.8762,-1.9008,0;-10.2087,-2.3917,0;-10.2192,-4.3993,0;-.4337,1.2545,0;-7.1754,-4.1482,0;.868,2.0137,0;-8.479,-4.8994,0;.8677,-.9979,0;-8.4721,-1.8943,0;2.8483,-.7881,0;-4.1516,-.0111,0;-3.5475,.2094,0;-4.0213,-2.469,0;-4.5131,-2.0546,0;-2.7292,.0643,0;-2.2363,-.3472,0;-2.5988,-2.3961,0;-3.2029,-2.6135,0;-4.6808,-.6452,0;-.6147,-.9339,0;-1.1159,-.0686,0;-6.9923,-1.9661,0;-6.4936,-2.8329,0;2.8483,1.7923,0;-2.0592,-1.7622,0;

Duplicates CHEMBL5198353_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198353_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198353_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198353_p7.sdf

Formula	C₂₀H₂₂ClFN₃O
MW	374.87
InChIKey	FNNNBFYNDLVVGH-CHOYWQQENA-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	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.35
logP	4.6887
PSA	42.35
MR	106.101
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	137.39582
PM7_Total_Energy_ev	-4332.14306
PM7_Electronic_Energy_ev	-32312.33259
PM7_Dipole_Debye	15.80569
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.622
PM7_LUMO_Energy_ev	-4.011
PM7_COSMO_Area_square_ang	391.11
PM7_COSMO_Volue_cubic_ang	439.59
PM7_Electron_Affinity_ev	4.011
PM7_Ionization_Energy_ev	11.622
PM7_Energy_Gap_ev	7.611
PM7_Global_Hardness_ev	3.8055
PM7_Global_Softness_ev	0.2627775587964788
PM7_Chemical_Potential_ev	-7.8165
PM7_Electronigativity_ev	7.8165
PM7_Back_Donation_Energy_ev	-0.951375
PM7_Electrophilicity_ev	8.027548581001183
OPENEYE_Name	5-[[4-[(4-chloro-3-fluoro-phenyl)methoxy]piperidin-1-ium-1-yl]methyl]-1~{H}-indazole
SMILES	c1cc2c(cc1C[NH+]3CCC(CC3)OCc4ccc(c(c4)F)Cl)cn[nH]2
Canonical_SMILES	Fc1cc(CO[C@@H]2CC[N@H+](CC2)Cc2ccc3c(c2)cn[nH]3)ccc1Cl
InChI	1/C20H21ClFN3O/c21-18-3-1-15(10-19(18)22)13-26-17-5-7-25(8-6-17)12-14-2-4-20-16(9-14)11-23-24-20/h1-4,9-11,17H,5-8,12-13H2,(H,23,24)/p+1/fC20H22ClFN3O/h24-25H/q+1
InChI_3D	1S/C20H21ClFN3O/c21-18-3-1-15(10-19(18)22)13-26-17-5-7-25(8-6-17)12-14-2-4-20-16(9-14)11-23-24-20/h1-4,9-11,17H,5-8,12-13H2,(H,23,24)/p+1
AuxInfo	1/1/N:2,1,4,3,14,15,16,17,5,6,7,19,20,9,10,8,18,13,12,11,26,25,21,22,23,24/E:(5,6)(7,8)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCNNN+OFClHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s5s7;s1d5;s2d6;s3d8;s6;s4d12;;;s14;s15;s14s15;s9;s10;d7;s11s21;s16s17s19;s18s20;s12;s13;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;s20;s22;s23;/rC:0,1.0058,0;-7.6084,-3.8982,0;.868,1.5137,0;-8.4797,-4.3994,0;.868,-.4979,0;-8.4736,-2.3943,0;2.6938,-.3126,0;1.736,-.0013,0;;-7.6098,-2.8981,0;1.736,1.0058,0;-9.3449,-2.8955,0;-9.3524,-3.9007,0;-3.7183,-.2605,0;-4.0205,-1.969,0;-2.7285,-.4357,0;-3.0307,-2.1441,0;-4.3593,-1.0281,0;-.8653,-.5012,0;-6.743,-2.3995,0;3.2858,.5022,0;2.6938,1.3168,0;-2.3796,-1.3783,0;-5.8762,-1.9008,0;-10.2087,-2.3917,0;-10.2192,-4.3993,0;-.4337,1.2545,0;-7.1754,-4.1482,0;.868,2.0137,0;-8.479,-4.8994,0;.8677,-.9979,0;-8.4721,-1.8943,0;2.8483,-.7881,0;-4.1516,-.0111,0;-3.5475,.2094,0;-4.0213,-2.469,0;-4.5131,-2.0546,0;-2.7292,.0643,0;-2.2363,-.3472,0;-2.5988,-2.3961,0;-3.2029,-2.6135,0;-4.6808,-.6452,0;-.6147,-.9339,0;-1.1159,-.0686,0;-6.9923,-1.9661,0;-6.4936,-2.8329,0;2.8483,1.7923,0;-2.0592,-1.7622,0;
Duplicates	CHEMBL5198353_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198353_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198353_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198353_p7.sdf