CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189482 (2531564)

Formula C₁₈H₁₆F₃NO₃

MW 351.33

InChIKey QGDGKGROAWMLOQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.83

logP 4.1531

PSA 38.77

MR 90.213

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -209.43311

PM7_Total_Energy_ev -4895.36185

PM7_Electronic_Energy_ev -34544.64848

PM7_Dipole_Debye 4.72102

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.613

PM7_LUMO_Energy_ev -0.757

PM7_COSMO_Area_square_ang 333.45

PM7_COSMO_Volue_cubic_ang 383.4

PM7_Electron_Affinity_ev 0.757

PM7_Ionization_Energy_ev 8.613

PM7_Energy_Gap_ev 7.856

PM7_Global_Hardness_ev 3.928

PM7_Global_Softness_ev 0.2545824847250509

PM7_Chemical_Potential_ev -4.685

PM7_Electronigativity_ev 4.685

PM7_Back_Donation_Energy_ev -0.982

PM7_Electrophilicity_ev 2.793944119144603

OPENEYE_Name 1-(8,9-dimethoxy-4-methyl-6~{H}-phenanthridin-5-yl)-2,2,2-trifluoro-ethanone

SMILES c1cc-2c(c(c1)C)N(Cc3c2cc(c(c3)OC)OC)C(=O)C(F)(F)F

Canonical_SMILES COc1cc2CN(c3c(c2cc1OC)cccc3C)C(=O)C(F)(F)F

InChI 1/C18H16F3NO3/c1-10-5-4-6-12-13-8-15(25-3)14(24-2)7-11(13)9-22(16(10)12)17(23)18(19,20)21/h4-8H,9H2,1-3H3

InChI_3D 1S/C18H16F3NO3/c1-10-5-4-6-12-13-8-15(25-3)14(24-2)7-11(13)9-22(16(10)12)17(23)18(19,20)21/h4-8H,9H2,1-3H3

AuxInfo 1/0/N:15,17,16,1,3,2,5,4,14,9,8,6,7,12,11,10,13,18,23,24,25,19,20,22,21/E:(19,20,21)/rA:41nCCCCCCCCCCCCCCCCCCNOOOFFFHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4s6;d5s7;d3;d6s9;s4;s5d11;;s8;s9;;;s13;s10s13s14;d13;s11s16;s12s17;s18;s18;s18;s1;s2;s3;s4;s5;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:.4981,-.8737,0;1.5058,-.8814,0;;3.5212,-.8973,0;4.5383,.8534,0;2.0078,-.0133,0;3.0202,-.024,0;3.5288,.8513,0;.5098,.866,0;1.5098,.8605,0;4.5328,-.9029,0;5.0414,-.0275,0;1.1502,3.2519,0;3.0288,1.7326,0;.0159,1.7355,0;6.0292,-1.7751,0;6.5446,.833,0;1.653,4.1163,0;2.0203,1.7335,0;.1502,3.2551,0;5.0292,-1.771,0;6.0414,-.0312,0;.7886,4.619,0;2.5174,3.6135,0;2.1558,4.9807,0;.2453,-1.3051,0;1.754,-1.3155,0;-.5,.0035,0;3.2694,-1.3293,0;4.7889,1.2861,0;2.9435,2.2253,0;3.4996,1.9011,0;.4506,1.9825,0;-.2311,2.1702,0;-.4189,1.4885,0;6.0313,-1.2751,0;6.0271,-2.2751,0;6.5292,-1.7772,0;6.1125,1.0846,0;6.9767,.5814,0;6.7962,1.265,0;

Duplicates CHEMBL5189482

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189482.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189482.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189482.sdf

Formula	C₁₈H₁₆F₃NO₃
MW	351.33
InChIKey	QGDGKGROAWMLOQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.83
logP	4.1531
PSA	38.77
MR	90.213
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-209.43311
PM7_Total_Energy_ev	-4895.36185
PM7_Electronic_Energy_ev	-34544.64848
PM7_Dipole_Debye	4.72102
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.613
PM7_LUMO_Energy_ev	-0.757
PM7_COSMO_Area_square_ang	333.45
PM7_COSMO_Volue_cubic_ang	383.4
PM7_Electron_Affinity_ev	0.757
PM7_Ionization_Energy_ev	8.613
PM7_Energy_Gap_ev	7.856
PM7_Global_Hardness_ev	3.928
PM7_Global_Softness_ev	0.2545824847250509
PM7_Chemical_Potential_ev	-4.685
PM7_Electronigativity_ev	4.685
PM7_Back_Donation_Energy_ev	-0.982
PM7_Electrophilicity_ev	2.793944119144603
OPENEYE_Name	1-(8,9-dimethoxy-4-methyl-6~{H}-phenanthridin-5-yl)-2,2,2-trifluoro-ethanone
SMILES	c1cc-2c(c(c1)C)N(Cc3c2cc(c(c3)OC)OC)C(=O)C(F)(F)F
Canonical_SMILES	COc1cc2CN(c3c(c2cc1OC)cccc3C)C(=O)C(F)(F)F
InChI	1/C18H16F3NO3/c1-10-5-4-6-12-13-8-15(25-3)14(24-2)7-11(13)9-22(16(10)12)17(23)18(19,20)21/h4-8H,9H2,1-3H3
InChI_3D	1S/C18H16F3NO3/c1-10-5-4-6-12-13-8-15(25-3)14(24-2)7-11(13)9-22(16(10)12)17(23)18(19,20)21/h4-8H,9H2,1-3H3
AuxInfo	1/0/N:15,17,16,1,3,2,5,4,14,9,8,6,7,12,11,10,13,18,23,24,25,19,20,22,21/E:(19,20,21)/rA:41nCCCCCCCCCCCCCCCCCCNOOOFFFHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4s6;d5s7;d3;d6s9;s4;s5d11;;s8;s9;;;s13;s10s13s14;d13;s11s16;s12s17;s18;s18;s18;s1;s2;s3;s4;s5;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:.4981,-.8737,0;1.5058,-.8814,0;;3.5212,-.8973,0;4.5383,.8534,0;2.0078,-.0133,0;3.0202,-.024,0;3.5288,.8513,0;.5098,.866,0;1.5098,.8605,0;4.5328,-.9029,0;5.0414,-.0275,0;1.1502,3.2519,0;3.0288,1.7326,0;.0159,1.7355,0;6.0292,-1.7751,0;6.5446,.833,0;1.653,4.1163,0;2.0203,1.7335,0;.1502,3.2551,0;5.0292,-1.771,0;6.0414,-.0312,0;.7886,4.619,0;2.5174,3.6135,0;2.1558,4.9807,0;.2453,-1.3051,0;1.754,-1.3155,0;-.5,.0035,0;3.2694,-1.3293,0;4.7889,1.2861,0;2.9435,2.2253,0;3.4996,1.9011,0;.4506,1.9825,0;-.2311,2.1702,0;-.4189,1.4885,0;6.0313,-1.2751,0;6.0271,-2.2751,0;6.5292,-1.7772,0;6.1125,1.0846,0;6.9767,.5814,0;6.7962,1.265,0;
Duplicates	CHEMBL5189482
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189482.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189482.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189482.sdf