CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188842_t0 (2530849)

Formula C₁₇H₁₆FN₃O

MW 297.33

InChIKey PLIGRAOYQXJABZ-NPVYFSBINA-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 -5.96738

PM7_Total_Energy_ev -3622.67885

PM7_Electronic_Energy_ev -24433.41917

PM7_Dipole_Debye 7.52236

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.553

PM7_LUMO_Energy_ev -0.729

PM7_COSMO_Area_square_ang 325.43

PM7_COSMO_Volue_cubic_ang 351.18

PM7_Electron_Affinity_ev 0.729

PM7_Ionization_Energy_ev 8.553

PM7_Energy_Gap_ev 7.824

PM7_Global_Hardness_ev 3.912

PM7_Global_Softness_ev 0.2556237218813906

PM7_Chemical_Potential_ev -4.641

PM7_Electronigativity_ev 4.641

PM7_Back_Donation_Energy_ev -0.978

PM7_Electrophilicity_ev 2.752924463190184

OPENEYE_Name (4-fluorophenyl)-[2-(isopropylamino)-1~{H}-benzimidazol-5-yl]methanone

SMILES c1cc2c(cc1C(=O)c3ccc(cc3)F)nc([nH]2)NC(C)C

Canonical_SMILES CC(Nc1[nH]c2c(n1)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/h19-20H

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;s10d13;s11s13;s13s17;d14;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s19;s20;/rC:;-3.246,-1.1379,0;-2.3806,.3659,0;.868,.5079,0;-4.1172,-.6365,0;-3.2518,.8673,0;.868,-1.5037,0;-2.3821,-.6341,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;-4.1246,.3686,0;3.2858,-.5036,0;-.8653,-1.507,0;4.6699,-1.8695,0;6.4018,-.8694,0;5.5359,-1.3695,0;2.6938,-1.3184,0;2.6938,.311,0;5.0358,-.5035,0;-.8639,-2.507,0;-4.9913,.8674,0;-.4337,.2487,0;-3.2446,-1.6379,0;-1.9476,.6159,0;.868,1.0079,0;-4.5491,-.8884,0;-3.2511,1.3673,0;.8677,-2.0037,0;4.9199,-2.3025,0;4.4198,-1.4365,0;4.2369,-2.1196,0;6.1518,-.4364,0;6.6519,-1.3024,0;6.8348,-.6194,0;5.7859,-1.8025,0;2.8483,.7865,0;5.2858,-.0705,0;

Duplicates CHEMBL5188842_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188842_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188842_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188842_t0.sdf

Formula	C₁₇H₁₆FN₃O
MW	297.33
InChIKey	PLIGRAOYQXJABZ-NPVYFSBINA-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	-5.96738
PM7_Total_Energy_ev	-3622.67885
PM7_Electronic_Energy_ev	-24433.41917
PM7_Dipole_Debye	7.52236
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.553
PM7_LUMO_Energy_ev	-0.729
PM7_COSMO_Area_square_ang	325.43
PM7_COSMO_Volue_cubic_ang	351.18
PM7_Electron_Affinity_ev	0.729
PM7_Ionization_Energy_ev	8.553
PM7_Energy_Gap_ev	7.824
PM7_Global_Hardness_ev	3.912
PM7_Global_Softness_ev	0.2556237218813906
PM7_Chemical_Potential_ev	-4.641
PM7_Electronigativity_ev	4.641
PM7_Back_Donation_Energy_ev	-0.978
PM7_Electrophilicity_ev	2.752924463190184
OPENEYE_Name	(4-fluorophenyl)-[2-(isopropylamino)-1~{H}-benzimidazol-5-yl]methanone
SMILES	c1cc2c(cc1C(=O)c3ccc(cc3)F)nc([nH]2)NC(C)C
Canonical_SMILES	CC(Nc1[nH]c2c(n1)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/h19-20H
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;s10d13;s11s13;s13s17;d14;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s19;s20;/rC:;-3.246,-1.1379,0;-2.3806,.3659,0;.868,.5079,0;-4.1172,-.6365,0;-3.2518,.8673,0;.868,-1.5037,0;-2.3821,-.6341,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;-4.1246,.3686,0;3.2858,-.5036,0;-.8653,-1.507,0;4.6699,-1.8695,0;6.4018,-.8694,0;5.5359,-1.3695,0;2.6938,-1.3184,0;2.6938,.311,0;5.0358,-.5035,0;-.8639,-2.507,0;-4.9913,.8674,0;-.4337,.2487,0;-3.2446,-1.6379,0;-1.9476,.6159,0;.868,1.0079,0;-4.5491,-.8884,0;-3.2511,1.3673,0;.8677,-2.0037,0;4.9199,-2.3025,0;4.4198,-1.4365,0;4.2369,-2.1196,0;6.1518,-.4364,0;6.6519,-1.3024,0;6.8348,-.6194,0;5.7859,-1.8025,0;2.8483,.7865,0;5.2858,-.0705,0;
Duplicates	CHEMBL5188842_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188842_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188842_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188842_t0.sdf