CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188007_s0_t1 (2529948)

Formula C₂₀H₁₇F₃N₃O₃

MW 404.37

InChIKey YJJUHFGCUYNHKB-XQUKWHKFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.06

logP 4.4316

PSA 79.28

MR 102.63

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.04633

PM7_Total_Energy_ev -5520.36402

PM7_Electronic_Energy_ev -40728.46289

PM7_Dipole_Debye 12.34028

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.414

PM7_LUMO_Energy_ev -4.872

PM7_COSMO_Area_square_ang 383.15

PM7_COSMO_Volue_cubic_ang 437.69

PM7_Electron_Affinity_ev 4.872

PM7_Ionization_Energy_ev 11.414

PM7_Energy_Gap_ev 6.542

PM7_Global_Hardness_ev 3.271

PM7_Global_Softness_ev 0.3057169061449098

PM7_Chemical_Potential_ev -8.143

PM7_Electronigativity_ev 8.143

PM7_Back_Donation_Energy_ev -0.81775

PM7_Electrophilicity_ev 10.135806939773769

OPENEYE_Name (7~{R})-7-(3-hydroxy-4-methoxy-phenyl)-3-[3-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydroimidazo[4,5-b]pyridin-3-ium-5-one

SMILES c1cc(cc(c1)[n+]2c[nH]c3c2NC(=O)CC3c4ccc(c(c4)O)OC)C(F)(F)F

Canonical_SMILES COc1ccc(cc1O)[C@H]1CC(=O)Nc2c1[nH]cn2c1cccc(c1)C(F)(F)F

InChI 1/C20H16F3N3O3/c1-29-16-6-5-11(7-15(16)27)14-9-17(28)25-19-18(14)24-10-26(19)13-4-2-3-12(8-13)20(21,22)23/h2-8,10,14H,9H2,1H3,(H2,25,27,28)/p+1/fC20H17F3N3O3/h24-25,27H/q+1

InChI_3D 1S/C20H17F3N3O3/c1-29-16-6-5-11(7-15(16)27)14-9-17(28)25-19-18(14)24-10-26(19)13-4-2-3-12(8-13)20(21,22)23/h2-8,10,14,24,27H,9H2,1H3,(H,25,28)/t14-/m1/s1

AuxInfo 1/6/N:19,1,3,4,2,5,6,7,17,8,9,10,11,18,13,12,16,14,15,20,27,28,29,21,22,23,24,25,26/E:(21,22,23)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCCNNN+OOOFFFHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;;;s2d6;s3d7;d4s7;s5;s6d12;;d14;;s16;s9s14s17;;s10;s8s14;s15s16;d8s11s15;s13;d16;s12s19;s20;s20;s20;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s19;s19;s19;s21;s22;s24;/rC:2.6452,-2.9706,0;-1.2442,2.678,0;3.6239,-3.1757,0;2.3346,-2.0146,0;-1.8918,3.44,0;.0811,3.7978,0;3.9847,-1.4785,0;3.2858,.5022,0;-.2595,2.8521,0;4.2953,-2.4345,0;3.0028,-1.2637,0;-1.5513,4.3857,0;-.563,4.5694,0;1.736,1.0058,0;1.736,-.0013,0;;0,1.0058,0;.868,1.5137,0;-1.8628,6.0895,0;5.2731,-2.6439,0;2.6938,1.3168,0;.868,-.4979,0;2.6938,-.3126,0;-.2242,5.5103,0;-.8653,-.5012,0;-2.1989,5.1477,0;5.4825,-1.6661,0;5.0637,-3.6217,0;6.2509,-2.8533,0;2.3111,-3.3426,0;-1.4136,2.2075,0;3.7784,-3.6512,0;1.8452,-1.912,0;-2.3838,3.3508,0;.5735,3.8849,0;4.3204,-1.1079,0;3.7858,.5022,0;-.4922,.918,0;-.1728,1.475,0;1.1901,1.8961,0;-2.3338,6.2575,0;-1.3919,5.9215,0;-1.6948,6.5604,0;2.8483,1.7923,0;.8677,-.9979,0;.2679,5.5988,0;

Duplicates CHEMBL5188007_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188007_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188007_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188007_s0_t1.sdf

Formula	C₂₀H₁₇F₃N₃O₃
MW	404.37
InChIKey	YJJUHFGCUYNHKB-XQUKWHKFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.06
logP	4.4316
PSA	79.28
MR	102.63
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.04633
PM7_Total_Energy_ev	-5520.36402
PM7_Electronic_Energy_ev	-40728.46289
PM7_Dipole_Debye	12.34028
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.414
PM7_LUMO_Energy_ev	-4.872
PM7_COSMO_Area_square_ang	383.15
PM7_COSMO_Volue_cubic_ang	437.69
PM7_Electron_Affinity_ev	4.872
PM7_Ionization_Energy_ev	11.414
PM7_Energy_Gap_ev	6.542
PM7_Global_Hardness_ev	3.271
PM7_Global_Softness_ev	0.3057169061449098
PM7_Chemical_Potential_ev	-8.143
PM7_Electronigativity_ev	8.143
PM7_Back_Donation_Energy_ev	-0.81775
PM7_Electrophilicity_ev	10.135806939773769
OPENEYE_Name	(7~{R})-7-(3-hydroxy-4-methoxy-phenyl)-3-[3-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydroimidazo[4,5-b]pyridin-3-ium-5-one
SMILES	c1cc(cc(c1)[n+]2c[nH]c3c2NC(=O)CC3c4ccc(c(c4)O)OC)C(F)(F)F
Canonical_SMILES	COc1ccc(cc1O)[C@H]1CC(=O)Nc2c1[nH]cn2c1cccc(c1)C(F)(F)F
InChI	1/C20H16F3N3O3/c1-29-16-6-5-11(7-15(16)27)14-9-17(28)25-19-18(14)24-10-26(19)13-4-2-3-12(8-13)20(21,22)23/h2-8,10,14H,9H2,1H3,(H2,25,27,28)/p+1/fC20H17F3N3O3/h24-25,27H/q+1
InChI_3D	1S/C20H17F3N3O3/c1-29-16-6-5-11(7-15(16)27)14-9-17(28)25-19-18(14)24-10-26(19)13-4-2-3-12(8-13)20(21,22)23/h2-8,10,14,24,27H,9H2,1H3,(H,25,28)/t14-/m1/s1
AuxInfo	1/6/N:19,1,3,4,2,5,6,7,17,8,9,10,11,18,13,12,16,14,15,20,27,28,29,21,22,23,24,25,26/E:(21,22,23)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCCNNN+OOOFFFHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;;;s2d6;s3d7;d4s7;s5;s6d12;;d14;;s16;s9s14s17;;s10;s8s14;s15s16;d8s11s15;s13;d16;s12s19;s20;s20;s20;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s19;s19;s19;s21;s22;s24;/rC:2.6452,-2.9706,0;-1.2442,2.678,0;3.6239,-3.1757,0;2.3346,-2.0146,0;-1.8918,3.44,0;.0811,3.7978,0;3.9847,-1.4785,0;3.2858,.5022,0;-.2595,2.8521,0;4.2953,-2.4345,0;3.0028,-1.2637,0;-1.5513,4.3857,0;-.563,4.5694,0;1.736,1.0058,0;1.736,-.0013,0;;0,1.0058,0;.868,1.5137,0;-1.8628,6.0895,0;5.2731,-2.6439,0;2.6938,1.3168,0;.868,-.4979,0;2.6938,-.3126,0;-.2242,5.5103,0;-.8653,-.5012,0;-2.1989,5.1477,0;5.4825,-1.6661,0;5.0637,-3.6217,0;6.2509,-2.8533,0;2.3111,-3.3426,0;-1.4136,2.2075,0;3.7784,-3.6512,0;1.8452,-1.912,0;-2.3838,3.3508,0;.5735,3.8849,0;4.3204,-1.1079,0;3.7858,.5022,0;-.4922,.918,0;-.1728,1.475,0;1.1901,1.8961,0;-2.3338,6.2575,0;-1.3919,5.9215,0;-1.6948,6.5604,0;2.8483,1.7923,0;.8677,-.9979,0;.2679,5.5988,0;
Duplicates	CHEMBL5188007_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188007_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188007_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188007_s0_t1.sdf