CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192506 (2534891)

Formula C₂₁H₁₇F₃N₂O

MW 370.38

InChIKey IBPDUPVGHSMXAW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.48

logP 5.9802

PSA 30.96

MR 98.118

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.65311

PM7_Total_Energy_ev -4872.02901

PM7_Electronic_Energy_ev -35550.87971

PM7_Dipole_Debye 5.14884

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.546

PM7_LUMO_Energy_ev -1.029

PM7_COSMO_Area_square_ang 356.6

PM7_COSMO_Volue_cubic_ang 432.86

PM7_Electron_Affinity_ev 1.029

PM7_Ionization_Energy_ev 8.546

PM7_Energy_Gap_ev 7.517

PM7_Global_Hardness_ev 3.7585

PM7_Global_Softness_ev 0.26606358919781825

PM7_Chemical_Potential_ev -4.7875

PM7_Electronigativity_ev 4.7875

PM7_Back_Donation_Energy_ev -0.939625

PM7_Electrophilicity_ev 3.0491095184249035

OPENEYE_Name 3,5-dimethyl-4-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-6-yl]isoxazole

SMILES c1cc(cc2c1ccn2Cc3ccc(cc3)C(F)(F)F)c4c(noc4C)C

Canonical_SMILES Cc1onc(c1c1ccc2c(c1)n(cc2)Cc1ccc(cc1)C(F)(F)F)C

InChI 1/C21H17F3N2O/c1-13-20(14(2)27-25-13)17-6-5-16-9-10-26(19(16)11-17)12-15-3-7-18(8-4-15)21(22,23)24/h3-11H,12H2,1-2H3

InChI_3D 1S/C21H17F3N2O/c1-13-20(14(2)27-25-13)17-6-5-16-9-10-26(19(16)11-17)12-15-3-7-18(8-4-15)21(22,23)24/h3-11H,12H2,1-2H3

AuxInfo 1/0/N:18,19,3,4,1,2,5,6,7,9,8,20,16,17,13,10,11,14,15,12,21,25,26,27,22,23,24/E:(3,4)(7,8)(22,23,24)/rA:44nCCCCCCCCCCCCCCCCCCCCCNNOFFFHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;d7;s1s7;s2d8;s11;s3d4;s5d6;s8d10;s12;d12;s16;s17;s13;s14;d16;s9s15s20;s17s22;s21;s21;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;/rC:.868,-.4978,0;;2.6405,3.9602,0;4.2906,3.4241,0;2.9511,4.9162,0;4.6012,4.3801,0;2.6938,-.3125,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;0,1.0058,0;-.8675,1.5032,0;3.3118,3.219,0;3.933,5.131,0;1.736,1.0058,0;-1.7817,1.0944,0;-.9763,2.4972,0;-1.9869,.1157,0;-.2339,3.1673,0;3.0028,2.268,0;4.242,6.0821,0;-2.4549,1.836,0;2.6938,1.3169,0;-1.9544,2.707,0;3.291,6.3911,0;5.1931,5.7731,0;4.551,7.0332,0;.8677,-.9978,0;-.4327,-.2506,0;2.1516,3.8556,0;4.6246,3.0521,0;2.6154,5.2868,0;5.0906,4.4826,0;2.8483,-.788,0;.868,2.0138,0;3.7858,.5023,0;-2.4762,.2182,0;-1.4975,.0131,0;-2.0894,-.3737,0;.1011,2.7961,0;-.569,3.5384,0;.1372,3.5023,0;3.4783,2.1135,0;2.5273,2.4225,0;

Duplicates CHEMBL5192506

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192506.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192506.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192506.sdf

Formula	C₂₁H₁₇F₃N₂O
MW	370.38
InChIKey	IBPDUPVGHSMXAW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.48
logP	5.9802
PSA	30.96
MR	98.118
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.65311
PM7_Total_Energy_ev	-4872.02901
PM7_Electronic_Energy_ev	-35550.87971
PM7_Dipole_Debye	5.14884
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.546
PM7_LUMO_Energy_ev	-1.029
PM7_COSMO_Area_square_ang	356.6
PM7_COSMO_Volue_cubic_ang	432.86
PM7_Electron_Affinity_ev	1.029
PM7_Ionization_Energy_ev	8.546
PM7_Energy_Gap_ev	7.517
PM7_Global_Hardness_ev	3.7585
PM7_Global_Softness_ev	0.26606358919781825
PM7_Chemical_Potential_ev	-4.7875
PM7_Electronigativity_ev	4.7875
PM7_Back_Donation_Energy_ev	-0.939625
PM7_Electrophilicity_ev	3.0491095184249035
OPENEYE_Name	3,5-dimethyl-4-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-6-yl]isoxazole
SMILES	c1cc(cc2c1ccn2Cc3ccc(cc3)C(F)(F)F)c4c(noc4C)C
Canonical_SMILES	Cc1onc(c1c1ccc2c(c1)n(cc2)Cc1ccc(cc1)C(F)(F)F)C
InChI	1/C21H17F3N2O/c1-13-20(14(2)27-25-13)17-6-5-16-9-10-26(19(16)11-17)12-15-3-7-18(8-4-15)21(22,23)24/h3-11H,12H2,1-2H3
InChI_3D	1S/C21H17F3N2O/c1-13-20(14(2)27-25-13)17-6-5-16-9-10-26(19(16)11-17)12-15-3-7-18(8-4-15)21(22,23)24/h3-11H,12H2,1-2H3
AuxInfo	1/0/N:18,19,3,4,1,2,5,6,7,9,8,20,16,17,13,10,11,14,15,12,21,25,26,27,22,23,24/E:(3,4)(7,8)(22,23,24)/rA:44nCCCCCCCCCCCCCCCCCCCCCNNOFFFHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;d7;s1s7;s2d8;s11;s3d4;s5d6;s8d10;s12;d12;s16;s17;s13;s14;d16;s9s15s20;s17s22;s21;s21;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;/rC:.868,-.4978,0;;2.6405,3.9602,0;4.2906,3.4241,0;2.9511,4.9162,0;4.6012,4.3801,0;2.6938,-.3125,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;0,1.0058,0;-.8675,1.5032,0;3.3118,3.219,0;3.933,5.131,0;1.736,1.0058,0;-1.7817,1.0944,0;-.9763,2.4972,0;-1.9869,.1157,0;-.2339,3.1673,0;3.0028,2.268,0;4.242,6.0821,0;-2.4549,1.836,0;2.6938,1.3169,0;-1.9544,2.707,0;3.291,6.3911,0;5.1931,5.7731,0;4.551,7.0332,0;.8677,-.9978,0;-.4327,-.2506,0;2.1516,3.8556,0;4.6246,3.0521,0;2.6154,5.2868,0;5.0906,4.4826,0;2.8483,-.788,0;.868,2.0138,0;3.7858,.5023,0;-2.4762,.2182,0;-1.4975,.0131,0;-2.0894,-.3737,0;.1011,2.7961,0;-.569,3.5384,0;.1372,3.5023,0;3.4783,2.1135,0;2.5273,2.4225,0;
Duplicates	CHEMBL5192506
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192506.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192506.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192506.sdf