CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198353_p0 (2541273)

Formula C₂₀H₂₁ClFN₃O

MW 373.86

InChIKey FNNNBFYNDLVVGH-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.35

logP 4.4745

PSA 41.15

MR 105.139

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.45648

PM7_Total_Energy_ev -4324.76745

PM7_Electronic_Energy_ev -31821.16106

PM7_Dipole_Debye 6.03427

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.878

PM7_LUMO_Energy_ev -0.575

PM7_COSMO_Area_square_ang 385.71

PM7_COSMO_Volue_cubic_ang 436.09

PM7_Electron_Affinity_ev 0.575

PM7_Ionization_Energy_ev 8.878

PM7_Energy_Gap_ev 8.303

PM7_Global_Hardness_ev 4.1515

PM7_Global_Softness_ev 0.24087679152113695

PM7_Chemical_Potential_ev -4.7265

PM7_Electronigativity_ev 4.7265

PM7_Back_Donation_Energy_ev -1.037875

PM7_Electrophilicity_ev 2.6905699445983378

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

SMILES c1cc2c(cc1CN3CCC(CC3)OCc4ccc(c(c4)F)Cl)cn[nH]2

Canonical_SMILES Fc1cc(COC2CCN(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)/f/h24H

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)

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:47nCCCCCCCCCCCCCCCCCCCCNNNOFClHHHHHHHHHHHHHHHHHHHHH/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;/rC:0,1.0058,0;-4.106,-6.2984,0;.868,1.5137,0;-4.4494,-7.2431,0;.868,-.4979,0;-5.7366,-5.7057,0;2.6938,-.3126,0;1.736,-.0013,0;;-4.7513,-5.5345,0;1.736,1.0058,0;-6.08,-6.6504,0;-5.4381,-7.4239,0;-3.4746,-1.01,0;-2.605,-2.5114,0;-2.6048,-.5062,0;-1.7352,-2.0076,0;-3.4703,-2.0101,0;-.8653,-.5012,0;-4.4097,-4.5946,0;3.2858,.5022,0;2.6938,1.3168,0;-1.7306,-1.0024,0;-4.0681,-3.6548,0;-7.0652,-6.8216,0;-5.7797,-8.3638,0;-.4337,1.2545,0;-3.6137,-6.2106,0;.868,2.0137,0;-4.1267,-7.6251,0;.8677,-.9979,0;-6.0576,-5.3223,0;2.8483,-.7881,0;-3.9667,-1.0985,0;-3.6467,-.5406,0;-2.2834,-2.8943,0;-2.9266,-2.8942,0;-2.9275,-.1243,0;-2.2854,-.1215,0;-1.2425,-1.922,0;-1.5644,-2.4775,0;-3.9629,-1.9244,0;-.6147,-.9339,0;-1.1159,-.0686,0;-4.8796,-4.4238,0;-3.9398,-4.7654,0;2.8483,1.7923,0;

Duplicates CHEMBL5198353_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198353_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198353_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198353_p0.sdf

Formula	C₂₀H₂₁ClFN₃O
MW	373.86
InChIKey	FNNNBFYNDLVVGH-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.35
logP	4.4745
PSA	41.15
MR	105.139
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.45648
PM7_Total_Energy_ev	-4324.76745
PM7_Electronic_Energy_ev	-31821.16106
PM7_Dipole_Debye	6.03427
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.878
PM7_LUMO_Energy_ev	-0.575
PM7_COSMO_Area_square_ang	385.71
PM7_COSMO_Volue_cubic_ang	436.09
PM7_Electron_Affinity_ev	0.575
PM7_Ionization_Energy_ev	8.878
PM7_Energy_Gap_ev	8.303
PM7_Global_Hardness_ev	4.1515
PM7_Global_Softness_ev	0.24087679152113695
PM7_Chemical_Potential_ev	-4.7265
PM7_Electronigativity_ev	4.7265
PM7_Back_Donation_Energy_ev	-1.037875
PM7_Electrophilicity_ev	2.6905699445983378
OPENEYE_Name	5-[[4-[(4-chloro-3-fluoro-phenyl)methoxy]-1-piperidyl]methyl]-1~{H}-indazole
SMILES	c1cc2c(cc1CN3CCC(CC3)OCc4ccc(c(c4)F)Cl)cn[nH]2
Canonical_SMILES	Fc1cc(COC2CCN(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)/f/h24H
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)
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:47nCCCCCCCCCCCCCCCCCCCCNNNOFClHHHHHHHHHHHHHHHHHHHHH/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;/rC:0,1.0058,0;-4.106,-6.2984,0;.868,1.5137,0;-4.4494,-7.2431,0;.868,-.4979,0;-5.7366,-5.7057,0;2.6938,-.3126,0;1.736,-.0013,0;;-4.7513,-5.5345,0;1.736,1.0058,0;-6.08,-6.6504,0;-5.4381,-7.4239,0;-3.4746,-1.01,0;-2.605,-2.5114,0;-2.6048,-.5062,0;-1.7352,-2.0076,0;-3.4703,-2.0101,0;-.8653,-.5012,0;-4.4097,-4.5946,0;3.2858,.5022,0;2.6938,1.3168,0;-1.7306,-1.0024,0;-4.0681,-3.6548,0;-7.0652,-6.8216,0;-5.7797,-8.3638,0;-.4337,1.2545,0;-3.6137,-6.2106,0;.868,2.0137,0;-4.1267,-7.6251,0;.8677,-.9979,0;-6.0576,-5.3223,0;2.8483,-.7881,0;-3.9667,-1.0985,0;-3.6467,-.5406,0;-2.2834,-2.8943,0;-2.9266,-2.8942,0;-2.9275,-.1243,0;-2.2854,-.1215,0;-1.2425,-1.922,0;-1.5644,-2.4775,0;-3.9629,-1.9244,0;-.6147,-.9339,0;-1.1159,-.0686,0;-4.8796,-4.4238,0;-3.9398,-4.7654,0;2.8483,1.7923,0;
Duplicates	CHEMBL5198353_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198353_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198353_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198353_p0.sdf