CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195348 (2538049)

Formula C₁₆H₁₀F₂N₄O

MW 312.28

InChIKey GCKVDJPBBGKETN-MMRXBHCZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 36

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.31

logP 3.6477

PSA 73.57

MR 82.0806

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.58069

PM7_Total_Energy_ev -4070.51974

PM7_Electronic_Energy_ev -25404.18489

PM7_Dipole_Debye 2.40641

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.056

PM7_LUMO_Energy_ev -1.497

PM7_COSMO_Area_square_ang 309.77

PM7_COSMO_Volue_cubic_ang 330.25

PM7_Electron_Affinity_ev 1.497

PM7_Ionization_Energy_ev 9.056

PM7_Energy_Gap_ev 7.559

PM7_Global_Hardness_ev 3.7795

PM7_Global_Softness_ev 0.2645852626008731

PM7_Chemical_Potential_ev -5.2765

PM7_Electronigativity_ev 5.2765

PM7_Back_Donation_Energy_ev -0.944875

PM7_Electrophilicity_ev 3.68321897737796

OPENEYE_Name ~{N}-(1~{H}-benzimidazol-2-yl)-4,6-difluoro-1~{H}-indole-2-carboxamide

SMILES c1ccc2c(c1)nc([nH]2)NC(=O)c3cc4c([nH]3)cc(cc4F)F

Canonical_SMILES Fc1cc(F)c2c(c1)[nH]c(c2)C(=O)Nc1nc2c([nH]1)cccc2

InChI 1/C16H10F2N4O/c17-8-5-10(18)9-7-14(19-13(9)6-8)15(23)22-16-20-11-3-1-2-4-12(11)21-16/h1-7,19H,(H2,20,21,22,23)/f/h20,22H

InChI_3D 1S/C16H10F2N4O/c17-8-5-10(18)9-7-14(19-13(9)6-8)15(23)22-16-20-11-3-1-2-4-12(11)21-16/h1-7,19H,(H2,20,21,22,23)

AuxInfo 1/1/N:1,2,3,4,7,6,5,12,8,13,9,10,11,14,16,15,22,23,18,17,19,20,21/E:(1,2)(3,4)(11,12)(20,21)/F:2,1,4,3,7,6,5,12,8,13,10,9,11,14,16,15,22,23,18,19,17,20,21/rA:33nCCCCCCCCCCCCCCCCNNNNOFFHHHHHHHHHH/rB:d1;s1;s2;;;;s5;d3;d4s9;d6s8;s6d7;s7d8;d5;;s14;s9d15;s11s14;s10s15;s15s16;d16;s12;s13;s1;s2;s3;s4;s5;s6;s7;s18;s19;s20;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;6.3777,2.1832,0;8.2035,.3569,0;9.0715,1.8707,0;7.3355,1.8719,0;1.736,-.0013,0;1.736,1.0058,0;7.3355,.8649,0;9.0715,.8649,0;8.2035,2.3685,0;5.7857,1.3684,0;3.2858,.5022,0;4.7857,1.3683,0;2.6938,-.3126,0;6.3777,.5538,0;2.6938,1.3168,0;4.2858,.5023,0;4.2857,2.2343,0;9.939,.3674,0;8.2041,3.3685,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;6.2233,2.6587,0;8.2035,-.1431,0;9.5042,2.1213,0;6.2232,.0782,0;2.8483,1.7923,0;4.5358,.0693,0;

Duplicates CHEMBL5195348

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195348.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195348.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195348.sdf

Formula	C₁₆H₁₀F₂N₄O
MW	312.28
InChIKey	GCKVDJPBBGKETN-MMRXBHCZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	36
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.31
logP	3.6477
PSA	73.57
MR	82.0806
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.58069
PM7_Total_Energy_ev	-4070.51974
PM7_Electronic_Energy_ev	-25404.18489
PM7_Dipole_Debye	2.40641
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.056
PM7_LUMO_Energy_ev	-1.497
PM7_COSMO_Area_square_ang	309.77
PM7_COSMO_Volue_cubic_ang	330.25
PM7_Electron_Affinity_ev	1.497
PM7_Ionization_Energy_ev	9.056
PM7_Energy_Gap_ev	7.559
PM7_Global_Hardness_ev	3.7795
PM7_Global_Softness_ev	0.2645852626008731
PM7_Chemical_Potential_ev	-5.2765
PM7_Electronigativity_ev	5.2765
PM7_Back_Donation_Energy_ev	-0.944875
PM7_Electrophilicity_ev	3.68321897737796
OPENEYE_Name	~{N}-(1~{H}-benzimidazol-2-yl)-4,6-difluoro-1~{H}-indole-2-carboxamide
SMILES	c1ccc2c(c1)nc([nH]2)NC(=O)c3cc4c([nH]3)cc(cc4F)F
Canonical_SMILES	Fc1cc(F)c2c(c1)[nH]c(c2)C(=O)Nc1nc2c([nH]1)cccc2
InChI	1/C16H10F2N4O/c17-8-5-10(18)9-7-14(19-13(9)6-8)15(23)22-16-20-11-3-1-2-4-12(11)21-16/h1-7,19H,(H2,20,21,22,23)/f/h20,22H
InChI_3D	1S/C16H10F2N4O/c17-8-5-10(18)9-7-14(19-13(9)6-8)15(23)22-16-20-11-3-1-2-4-12(11)21-16/h1-7,19H,(H2,20,21,22,23)
AuxInfo	1/1/N:1,2,3,4,7,6,5,12,8,13,9,10,11,14,16,15,22,23,18,17,19,20,21/E:(1,2)(3,4)(11,12)(20,21)/F:2,1,4,3,7,6,5,12,8,13,10,9,11,14,16,15,22,23,18,19,17,20,21/rA:33nCCCCCCCCCCCCCCCCNNNNOFFHHHHHHHHHH/rB:d1;s1;s2;;;;s5;d3;d4s9;d6s8;s6d7;s7d8;d5;;s14;s9d15;s11s14;s10s15;s15s16;d16;s12;s13;s1;s2;s3;s4;s5;s6;s7;s18;s19;s20;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;6.3777,2.1832,0;8.2035,.3569,0;9.0715,1.8707,0;7.3355,1.8719,0;1.736,-.0013,0;1.736,1.0058,0;7.3355,.8649,0;9.0715,.8649,0;8.2035,2.3685,0;5.7857,1.3684,0;3.2858,.5022,0;4.7857,1.3683,0;2.6938,-.3126,0;6.3777,.5538,0;2.6938,1.3168,0;4.2858,.5023,0;4.2857,2.2343,0;9.939,.3674,0;8.2041,3.3685,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;6.2233,2.6587,0;8.2035,-.1431,0;9.5042,2.1213,0;6.2232,.0782,0;2.8483,1.7923,0;4.5358,.0693,0;
Duplicates	CHEMBL5195348
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195348.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195348.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195348.sdf