CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189869_s0 (2532011)

Formula C₁₉H₁₃F₃N₂O₂

MW 358.32

InChIKey REFOGHZBPCJINN-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.81

logP 4.2758

PSA 49.41

MR 95.7192

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.14139

PM7_Total_Energy_ev -4868.81755

PM7_Electronic_Energy_ev -33777.38356

PM7_Dipole_Debye 6.53241

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.286

PM7_LUMO_Energy_ev -1.73

PM7_COSMO_Area_square_ang 333.71

PM7_COSMO_Volue_cubic_ang 384.35

PM7_Electron_Affinity_ev 1.73

PM7_Ionization_Energy_ev 9.286

PM7_Energy_Gap_ev 7.556

PM7_Global_Hardness_ev 3.778

PM7_Global_Softness_ev 0.2646903123345686

PM7_Chemical_Potential_ev -5.508

PM7_Electronigativity_ev 5.508

PM7_Back_Donation_Energy_ev -0.9445

PM7_Electrophilicity_ev 4.015095817893065

OPENEYE_Name (4~{R})-1-methyl-4-[4-(trifluoromethyl)phenyl]-3,4-dihydroindeno[1,2-d]pyrimidine-2,5-dione

SMILES c1ccc2c(c1)C3=C(C2=O)C(NC(=O)N3C)c4ccc(cc4)C(F)(F)F

Canonical_SMILES O=C1N[C@H](c2ccc(cc2)C(F)(F)F)C2=C(N1C)c1ccccc1C2=O

InChI 1/C19H13F3N2O2/c1-24-16-12-4-2-3-5-13(12)17(25)14(16)15(23-18(24)26)10-6-8-11(9-7-10)19(20,21)22/h2-9,15H,1H3,(H,23,26)/f/h23H

InChI_3D 1S/C19H13F3N2O2/c1-24-16-12-4-2-3-5-13(12)17(25)14(16)15(23-18(24)26)10-6-8-11(9-7-10)19(20,21)22/h2-9,15H,1H3,(H,23,26)/t15-/m1/s1

AuxInfo 1/1/N:18,1,2,3,4,5,6,7,8,11,12,9,10,15,17,13,14,16,19,24,25,26,20,21,22,23/E:(6,7)(8,9)(20,21,22)/F:m/E:m/rA:39cCCCCCCCCCCCCCCCCCCCNNOOFFFHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;s9;s10;d13s14;;s11s15;;s12;s16s17;s13s16s18;d14;d16;s19;s19;s19;s1;s2;s3;s4;s5;s6;s7;s8;s17;s18;s18;s18;s20;/rC:.3065,-.9587,0;;1.2916,-1.175,0;.6786,.7423,0;5.7328,2.6505,0;6.641,1.1722,0;6.5892,3.1767,0;7.4975,1.6984,0;1.9631,-.4291,0;1.6566,.5296,0;5.763,1.651,0;7.4759,2.7033,0;2.9631,-.4326,0;2.4666,1.122,0;3.2835,.528,0;4.6229,-.9863,0;4.2719,.7349,0;3.3132,-2.1344,0;8.328,3.2268,0;4.9434,-.0258,0;3.631,-1.1862,0;2.4652,2.122,0;5.2851,-1.7356,0;7.8045,4.0789,0;8.8514,2.3748,0;9.18,3.7503,0;-.0302,-1.3284,0;-.4884,.107,0;1.4445,-1.651,0;.527,1.2188,0;5.2927,2.888,0;6.6539,.6724,0;6.5741,3.6765,0;7.9364,1.4591,0;4.0871,1.1995,0;3.7873,-2.2933,0;2.8391,-1.9755,0;3.1544,-2.6085,0;5.4334,.0738,0;

Duplicates CHEMBL5189869_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189869_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189869_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189869_s0.sdf

Formula	C₁₉H₁₃F₃N₂O₂
MW	358.32
InChIKey	REFOGHZBPCJINN-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.81
logP	4.2758
PSA	49.41
MR	95.7192
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.14139
PM7_Total_Energy_ev	-4868.81755
PM7_Electronic_Energy_ev	-33777.38356
PM7_Dipole_Debye	6.53241
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.286
PM7_LUMO_Energy_ev	-1.73
PM7_COSMO_Area_square_ang	333.71
PM7_COSMO_Volue_cubic_ang	384.35
PM7_Electron_Affinity_ev	1.73
PM7_Ionization_Energy_ev	9.286
PM7_Energy_Gap_ev	7.556
PM7_Global_Hardness_ev	3.778
PM7_Global_Softness_ev	0.2646903123345686
PM7_Chemical_Potential_ev	-5.508
PM7_Electronigativity_ev	5.508
PM7_Back_Donation_Energy_ev	-0.9445
PM7_Electrophilicity_ev	4.015095817893065
OPENEYE_Name	(4~{R})-1-methyl-4-[4-(trifluoromethyl)phenyl]-3,4-dihydroindeno[1,2-d]pyrimidine-2,5-dione
SMILES	c1ccc2c(c1)C3=C(C2=O)C(NC(=O)N3C)c4ccc(cc4)C(F)(F)F
Canonical_SMILES	O=C1N[C@H](c2ccc(cc2)C(F)(F)F)C2=C(N1C)c1ccccc1C2=O
InChI	1/C19H13F3N2O2/c1-24-16-12-4-2-3-5-13(12)17(25)14(16)15(23-18(24)26)10-6-8-11(9-7-10)19(20,21)22/h2-9,15H,1H3,(H,23,26)/f/h23H
InChI_3D	1S/C19H13F3N2O2/c1-24-16-12-4-2-3-5-13(12)17(25)14(16)15(23-18(24)26)10-6-8-11(9-7-10)19(20,21)22/h2-9,15H,1H3,(H,23,26)/t15-/m1/s1
AuxInfo	1/1/N:18,1,2,3,4,5,6,7,8,11,12,9,10,15,17,13,14,16,19,24,25,26,20,21,22,23/E:(6,7)(8,9)(20,21,22)/F:m/E:m/rA:39cCCCCCCCCCCCCCCCCCCCNNOOFFFHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;s9;s10;d13s14;;s11s15;;s12;s16s17;s13s16s18;d14;d16;s19;s19;s19;s1;s2;s3;s4;s5;s6;s7;s8;s17;s18;s18;s18;s20;/rC:.3065,-.9587,0;;1.2916,-1.175,0;.6786,.7423,0;5.7328,2.6505,0;6.641,1.1722,0;6.5892,3.1767,0;7.4975,1.6984,0;1.9631,-.4291,0;1.6566,.5296,0;5.763,1.651,0;7.4759,2.7033,0;2.9631,-.4326,0;2.4666,1.122,0;3.2835,.528,0;4.6229,-.9863,0;4.2719,.7349,0;3.3132,-2.1344,0;8.328,3.2268,0;4.9434,-.0258,0;3.631,-1.1862,0;2.4652,2.122,0;5.2851,-1.7356,0;7.8045,4.0789,0;8.8514,2.3748,0;9.18,3.7503,0;-.0302,-1.3284,0;-.4884,.107,0;1.4445,-1.651,0;.527,1.2188,0;5.2927,2.888,0;6.6539,.6724,0;6.5741,3.6765,0;7.9364,1.4591,0;4.0871,1.1995,0;3.7873,-2.2933,0;2.8391,-1.9755,0;3.1544,-2.6085,0;5.4334,.0738,0;
Duplicates	CHEMBL5189869_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189869_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189869_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189869_s0.sdf