CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111978 (13095)

Formula C₂₀H₁₉FN₄O₂

MW 366.4

InChIKey UFQHPIBJXDLGRQ-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.93

logP 3.6259

PSA 70.39

MR 103.35

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.22102

PM7_Total_Energy_ev -4512.43582

PM7_Electronic_Energy_ev -34922.79874

PM7_Dipole_Debye 4.37011

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.366

PM7_LUMO_Energy_ev -0.731

PM7_COSMO_Area_square_ang 368.3

PM7_COSMO_Volue_cubic_ang 412.78

PM7_Electron_Affinity_ev 0.731

PM7_Ionization_Energy_ev 7.366

PM7_Energy_Gap_ev 6.635

PM7_Global_Hardness_ev 3.3175

PM7_Global_Softness_ev 0.30143180105501133

PM7_Chemical_Potential_ev -4.0485

PM7_Electronigativity_ev 4.0485

PM7_Back_Donation_Energy_ev -0.829375

PM7_Electrophilicity_ev 2.4702866993217785

OPENEYE_Name ~{N}-[4-(dimethylamino)-2-fluoro-phenyl]-3-hydroxy-1,2-dihydropyrido[1,2-a]benzimidazole-4-carboxamide

SMILES c1ccc2c(c1)nc3n2CCC(=C3C(=O)Nc4ccc(cc4F)N(C)C)O

Canonical_SMILES Fc1cc(ccc1NC(=O)C1=C(O)CCn2c1nc1c2cccc1)N(C)C

InChI 1/C20H19FN4O2/c1-24(2)12-7-8-14(13(21)11-12)23-20(27)18-17(26)9-10-25-16-6-4-3-5-15(16)22-19(18)25/h3-8,11,26H,9-10H2,1-2H3,(H,23,27)/f/h23H

InChI_3D 1S/C20H19FN4O2/c1-24(2)12-7-8-14(13(21)11-12)23-20(27)18-17(26)9-10-25-16-6-4-3-5-15(16)22-19(18)25/h3-8,11,26H,9-10H2,1-2H3,(H,23,27)

AuxInfo 1/1/N:19,20,1,2,3,4,5,6,17,18,7,10,12,11,8,9,15,14,13,16,27,21,23,24,22,26,25/E:(1,2)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s5d7;s6;s7d11;;s13;d14;s14;s15;s17;;;s8d13;s9s13s18;s11s16;s10s19s20;d16;s15;s12;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s23;s26;/rC:;.3065,-.9587,0;.6786,.7423,0;1.2916,-1.175,0;5.5383,4.5292,0;5.2231,3.5802,0;3.8932,5.0808,0;1.6566,.5296,0;1.9631,-.4291,0;4.8783,5.2806,0;4.2379,3.3804,0;3.568,4.1298,0;3.2835,.528,0;4.2719,.7349,0;4.9434,-.0258,0;4.5871,1.6839,0;4.6229,-.9863,0;3.631,-1.1862,0;4.5367,6.9786,0;6.178,6.4255,0;2.4666,1.122,0;2.9631,-.4326,0;3.9227,2.4314,0;5.1977,6.2282,0;5.5665,1.8855,0;5.9234,.1734,0;2.5879,3.9311,0;-.4884,.107,0;-.0302,-1.3284,0;.527,1.2188,0;1.4445,-1.651,0;6.0283,4.6286,0;5.5547,3.2059,0;3.5632,5.4565,0;5.1174,-1.0602,0;4.6355,-1.4861,0;3.8138,-1.6516,0;3.2047,-1.4474,0;4.1615,6.6481,0;4.9118,7.3091,0;4.2061,7.3538,0;6.0794,6.9157,0;6.2767,5.9353,0;6.6682,6.5241,0;3.433,2.3306,0;6.0821,.6476,0;

Duplicates CHEMBL111978

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111978.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111978.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111978.sdf

Formula	C₂₀H₁₉FN₄O₂
MW	366.4
InChIKey	UFQHPIBJXDLGRQ-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.93
logP	3.6259
PSA	70.39
MR	103.35
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.22102
PM7_Total_Energy_ev	-4512.43582
PM7_Electronic_Energy_ev	-34922.79874
PM7_Dipole_Debye	4.37011
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.366
PM7_LUMO_Energy_ev	-0.731
PM7_COSMO_Area_square_ang	368.3
PM7_COSMO_Volue_cubic_ang	412.78
PM7_Electron_Affinity_ev	0.731
PM7_Ionization_Energy_ev	7.366
PM7_Energy_Gap_ev	6.635
PM7_Global_Hardness_ev	3.3175
PM7_Global_Softness_ev	0.30143180105501133
PM7_Chemical_Potential_ev	-4.0485
PM7_Electronigativity_ev	4.0485
PM7_Back_Donation_Energy_ev	-0.829375
PM7_Electrophilicity_ev	2.4702866993217785
OPENEYE_Name	~{N}-[4-(dimethylamino)-2-fluoro-phenyl]-3-hydroxy-1,2-dihydropyrido[1,2-a]benzimidazole-4-carboxamide
SMILES	c1ccc2c(c1)nc3n2CCC(=C3C(=O)Nc4ccc(cc4F)N(C)C)O
Canonical_SMILES	Fc1cc(ccc1NC(=O)C1=C(O)CCn2c1nc1c2cccc1)N(C)C
InChI	1/C20H19FN4O2/c1-24(2)12-7-8-14(13(21)11-12)23-20(27)18-17(26)9-10-25-16-6-4-3-5-15(16)22-19(18)25/h3-8,11,26H,9-10H2,1-2H3,(H,23,27)/f/h23H
InChI_3D	1S/C20H19FN4O2/c1-24(2)12-7-8-14(13(21)11-12)23-20(27)18-17(26)9-10-25-16-6-4-3-5-15(16)22-19(18)25/h3-8,11,26H,9-10H2,1-2H3,(H,23,27)
AuxInfo	1/1/N:19,20,1,2,3,4,5,6,17,18,7,10,12,11,8,9,15,14,13,16,27,21,23,24,22,26,25/E:(1,2)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s5d7;s6;s7d11;;s13;d14;s14;s15;s17;;;s8d13;s9s13s18;s11s16;s10s19s20;d16;s15;s12;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s23;s26;/rC:;.3065,-.9587,0;.6786,.7423,0;1.2916,-1.175,0;5.5383,4.5292,0;5.2231,3.5802,0;3.8932,5.0808,0;1.6566,.5296,0;1.9631,-.4291,0;4.8783,5.2806,0;4.2379,3.3804,0;3.568,4.1298,0;3.2835,.528,0;4.2719,.7349,0;4.9434,-.0258,0;4.5871,1.6839,0;4.6229,-.9863,0;3.631,-1.1862,0;4.5367,6.9786,0;6.178,6.4255,0;2.4666,1.122,0;2.9631,-.4326,0;3.9227,2.4314,0;5.1977,6.2282,0;5.5665,1.8855,0;5.9234,.1734,0;2.5879,3.9311,0;-.4884,.107,0;-.0302,-1.3284,0;.527,1.2188,0;1.4445,-1.651,0;6.0283,4.6286,0;5.5547,3.2059,0;3.5632,5.4565,0;5.1174,-1.0602,0;4.6355,-1.4861,0;3.8138,-1.6516,0;3.2047,-1.4474,0;4.1615,6.6481,0;4.9118,7.3091,0;4.2061,7.3538,0;6.0794,6.9157,0;6.2767,5.9353,0;6.6682,6.5241,0;3.433,2.3306,0;6.0821,.6476,0;
Duplicates	CHEMBL111978
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111978.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111978.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111978.sdf