CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188842_t1 (2530850)

Formula C₁₇H₁₆FN₃O

MW 297.33

InChIKey PLIGRAOYQXJABZ-PXPUHDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.99

logP 3.8263

PSA 57.78

MR 84.8459

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.55897

PM7_Total_Energy_ev -3622.65982

PM7_Electronic_Energy_ev -24437.30767

PM7_Dipole_Debye 7.72595

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.583

PM7_LUMO_Energy_ev -0.799

PM7_COSMO_Area_square_ang 324.33

PM7_COSMO_Volue_cubic_ang 351.69

PM7_Electron_Affinity_ev 0.799

PM7_Ionization_Energy_ev 8.583

PM7_Energy_Gap_ev 7.784

PM7_Global_Hardness_ev 3.892

PM7_Global_Softness_ev 0.2569373072970195

PM7_Chemical_Potential_ev -4.691

PM7_Electronigativity_ev 4.691

PM7_Back_Donation_Energy_ev -0.973

PM7_Electrophilicity_ev 2.8270145169578624

OPENEYE_Name (4-fluorophenyl)-[2-(isopropylamino)-3~{H}-benzimidazol-5-yl]methanone

SMILES c1cc2c(cc1C(=O)c3ccc(cc3)F)[nH]c(n2)NC(C)C

Canonical_SMILES CC(Nc1nc2c([nH]1)cc(cc2)C(=O)c1ccc(cc1)F)C

InChI 1/C17H16FN3O/c1-10(2)19-17-20-14-8-5-12(9-15(14)21-17)16(22)11-3-6-13(18)7-4-11/h3-10H,1-2H3,(H2,19,20,21)/f/h19,21H

InChI_3D 1S/C17H16FN3O/c1-10(2)19-17-20-14-8-5-12(9-15(14)21-17)16(22)11-3-6-13(18)7-4-11/h3-10H,1-2H3,(H2,19,20,21)

AuxInfo 1/1/N:15,16,2,3,1,5,6,4,7,17,8,9,12,11,10,14,13,22,20,19,18,21/E:(1,2)(3,4)(6,7)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCCNNNOFHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s2d3;s1d7;s7;s4d10;s5d6;;s8s9;;;s15s16;s10s13;s11d13;s13s17;d14;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s18;s20;/rC:;-1.7415,3.7482,0;-.0065,3.7533,0;.868,-.4979,0;-1.7444,4.7534,0;-.0094,4.7585,0;.868,1.5137,0;-.8726,3.2533,0;0,1.0058,0;1.736,1.0058,0;1.736,-.0013,0;-.8784,5.2637,0;3.2858,.5022,0;-.8675,1.5033,0;4.6699,-.8637,0;6.4018,.1364,0;5.5359,-.3637,0;2.6938,1.3168,0;2.6938,-.3126,0;5.0358,.5023,0;-1.732,1.0008,0;-.8813,6.2637,0;-.4327,-.2506,0;-2.1734,3.4964,0;.4269,3.5039,0;.8677,-.9979,0;-2.1789,5.0009,0;.4236,5.0085,0;.868,2.0137,0;4.9199,-1.2967,0;4.4198,-.4307,0;4.2369,-1.1138,0;6.1518,.5694,0;6.6519,-.2966,0;6.8348,.3864,0;5.7859,-.7967,0;2.8483,1.7923,0;5.2858,.9353,0;

Duplicates CHEMBL5188842_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188842_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188842_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188842_t1.sdf

Formula	C₁₇H₁₆FN₃O
MW	297.33
InChIKey	PLIGRAOYQXJABZ-PXPUHDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.99
logP	3.8263
PSA	57.78
MR	84.8459
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.55897
PM7_Total_Energy_ev	-3622.65982
PM7_Electronic_Energy_ev	-24437.30767
PM7_Dipole_Debye	7.72595
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.583
PM7_LUMO_Energy_ev	-0.799
PM7_COSMO_Area_square_ang	324.33
PM7_COSMO_Volue_cubic_ang	351.69
PM7_Electron_Affinity_ev	0.799
PM7_Ionization_Energy_ev	8.583
PM7_Energy_Gap_ev	7.784
PM7_Global_Hardness_ev	3.892
PM7_Global_Softness_ev	0.2569373072970195
PM7_Chemical_Potential_ev	-4.691
PM7_Electronigativity_ev	4.691
PM7_Back_Donation_Energy_ev	-0.973
PM7_Electrophilicity_ev	2.8270145169578624
OPENEYE_Name	(4-fluorophenyl)-[2-(isopropylamino)-3~{H}-benzimidazol-5-yl]methanone
SMILES	c1cc2c(cc1C(=O)c3ccc(cc3)F)[nH]c(n2)NC(C)C
Canonical_SMILES	CC(Nc1nc2c([nH]1)cc(cc2)C(=O)c1ccc(cc1)F)C
InChI	1/C17H16FN3O/c1-10(2)19-17-20-14-8-5-12(9-15(14)21-17)16(22)11-3-6-13(18)7-4-11/h3-10H,1-2H3,(H2,19,20,21)/f/h19,21H
InChI_3D	1S/C17H16FN3O/c1-10(2)19-17-20-14-8-5-12(9-15(14)21-17)16(22)11-3-6-13(18)7-4-11/h3-10H,1-2H3,(H2,19,20,21)
AuxInfo	1/1/N:15,16,2,3,1,5,6,4,7,17,8,9,12,11,10,14,13,22,20,19,18,21/E:(1,2)(3,4)(6,7)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCCNNNOFHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s2d3;s1d7;s7;s4d10;s5d6;;s8s9;;;s15s16;s10s13;s11d13;s13s17;d14;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s18;s20;/rC:;-1.7415,3.7482,0;-.0065,3.7533,0;.868,-.4979,0;-1.7444,4.7534,0;-.0094,4.7585,0;.868,1.5137,0;-.8726,3.2533,0;0,1.0058,0;1.736,1.0058,0;1.736,-.0013,0;-.8784,5.2637,0;3.2858,.5022,0;-.8675,1.5033,0;4.6699,-.8637,0;6.4018,.1364,0;5.5359,-.3637,0;2.6938,1.3168,0;2.6938,-.3126,0;5.0358,.5023,0;-1.732,1.0008,0;-.8813,6.2637,0;-.4327,-.2506,0;-2.1734,3.4964,0;.4269,3.5039,0;.8677,-.9979,0;-2.1789,5.0009,0;.4236,5.0085,0;.868,2.0137,0;4.9199,-1.2967,0;4.4198,-.4307,0;4.2369,-1.1138,0;6.1518,.5694,0;6.6519,-.2966,0;6.8348,.3864,0;5.7859,-.7967,0;2.8483,1.7923,0;5.2858,.9353,0;
Duplicates	CHEMBL5188842_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188842_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188842_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188842_t1.sdf