CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185175 (2526935)

Formula C₁₈H₁₄F₃NO₃

MW 349.31

InChIKey OMQDEMVEWUJVDQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.81

logP 4.1143

PSA 51.46

MR 85.9875

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -207.64524

PM7_Total_Energy_ev -4868.67733

PM7_Electronic_Energy_ev -33106.88911

PM7_Dipole_Debye 2.8938

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.683

PM7_LUMO_Energy_ev -0.719

PM7_COSMO_Area_square_ang 338.28

PM7_COSMO_Volue_cubic_ang 382.78

PM7_Electron_Affinity_ev 0.719

PM7_Ionization_Energy_ev 8.683

PM7_Energy_Gap_ev 7.964

PM7_Global_Hardness_ev 3.982

PM7_Global_Softness_ev 0.25113008538422904

PM7_Chemical_Potential_ev -4.701

PM7_Electronigativity_ev 4.701

PM7_Back_Donation_Energy_ev -0.9955

PM7_Electrophilicity_ev 2.774912230035158

OPENEYE_Name 2,2,2-trifluoroethyl 1-benzyl-6-hydroxy-indole-7-carboxylate

SMILES c1ccc(cc1)Cn2ccc3c2c(c(cc3)O)C(=O)OCC(F)(F)F

Canonical_SMILES O=C(c1c(O)ccc2c1n(cc2)Cc1ccccc1)OCC(F)(F)F

InChI 1/C18H14F3NO3/c19-18(20,21)11-25-17(24)15-14(23)7-6-13-8-9-22(16(13)15)10-12-4-2-1-3-5-12/h1-9,23H,10-11H2

InChI_3D 1S/C18H14F3NO3/c19-18(20,21)11-25-17(24)15-14(23)7-6-13-8-9-22(16(13)15)10-12-4-2-1-3-5-12/h1-9,23H,10-11H2

AuxInfo 1/0/N:1,2,3,5,6,4,7,8,9,16,17,12,10,14,11,13,15,18,23,24,25,19,21,20,22/E:(2,3)(4,5)(19,20,21)/rA:39nCCCCCCCCCCCCCCCCCCNOOOFFFHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;d8;s4s8;;d5s6;d10s11;s7d11;s11;s12;;s17;s9s13s16;d15;s14;s15s17;s18;s18;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s21;/rC:4.1648,5.8443,0;4.8361,5.1031,0;3.186,5.6392,0;.868,-.4978,0;4.5255,4.1471,0;2.8754,4.6832,0;;2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;.868,1.5138,0;3.5436,3.9323,0;1.736,1.0058,0;0,1.0058,0;.868,2.5138,0;3.2346,2.9813,0;.002,4.0138,0;.002,5.0138,0;2.6938,1.3169,0;1.734,3.0138,0;-.8675,1.5032,0;.002,3.0138,0;-.998,5.0138,0;1.002,5.0138,0;.002,6.0138,0;4.3193,6.3199,0;5.325,5.2078,0;2.852,6.0113,0;.8677,-.9978,0;4.8612,3.7765,0;2.386,4.5807,0;-.4327,-.2506,0;2.8483,-.788,0;3.7858,.5023,0;3.7101,2.8268,0;2.759,3.1358,0;.502,4.0138,0;-.498,4.0138,0;-1.2998,1.252,0;

Duplicates CHEMBL5185175

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185175.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185175.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185175.sdf

Formula	C₁₈H₁₄F₃NO₃
MW	349.31
InChIKey	OMQDEMVEWUJVDQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.81
logP	4.1143
PSA	51.46
MR	85.9875
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-207.64524
PM7_Total_Energy_ev	-4868.67733
PM7_Electronic_Energy_ev	-33106.88911
PM7_Dipole_Debye	2.8938
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.683
PM7_LUMO_Energy_ev	-0.719
PM7_COSMO_Area_square_ang	338.28
PM7_COSMO_Volue_cubic_ang	382.78
PM7_Electron_Affinity_ev	0.719
PM7_Ionization_Energy_ev	8.683
PM7_Energy_Gap_ev	7.964
PM7_Global_Hardness_ev	3.982
PM7_Global_Softness_ev	0.25113008538422904
PM7_Chemical_Potential_ev	-4.701
PM7_Electronigativity_ev	4.701
PM7_Back_Donation_Energy_ev	-0.9955
PM7_Electrophilicity_ev	2.774912230035158
OPENEYE_Name	2,2,2-trifluoroethyl 1-benzyl-6-hydroxy-indole-7-carboxylate
SMILES	c1ccc(cc1)Cn2ccc3c2c(c(cc3)O)C(=O)OCC(F)(F)F
Canonical_SMILES	O=C(c1c(O)ccc2c1n(cc2)Cc1ccccc1)OCC(F)(F)F
InChI	1/C18H14F3NO3/c19-18(20,21)11-25-17(24)15-14(23)7-6-13-8-9-22(16(13)15)10-12-4-2-1-3-5-12/h1-9,23H,10-11H2
InChI_3D	1S/C18H14F3NO3/c19-18(20,21)11-25-17(24)15-14(23)7-6-13-8-9-22(16(13)15)10-12-4-2-1-3-5-12/h1-9,23H,10-11H2
AuxInfo	1/0/N:1,2,3,5,6,4,7,8,9,16,17,12,10,14,11,13,15,18,23,24,25,19,21,20,22/E:(2,3)(4,5)(19,20,21)/rA:39nCCCCCCCCCCCCCCCCCCNOOOFFFHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;d8;s4s8;;d5s6;d10s11;s7d11;s11;s12;;s17;s9s13s16;d15;s14;s15s17;s18;s18;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s21;/rC:4.1648,5.8443,0;4.8361,5.1031,0;3.186,5.6392,0;.868,-.4978,0;4.5255,4.1471,0;2.8754,4.6832,0;;2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;.868,1.5138,0;3.5436,3.9323,0;1.736,1.0058,0;0,1.0058,0;.868,2.5138,0;3.2346,2.9813,0;.002,4.0138,0;.002,5.0138,0;2.6938,1.3169,0;1.734,3.0138,0;-.8675,1.5032,0;.002,3.0138,0;-.998,5.0138,0;1.002,5.0138,0;.002,6.0138,0;4.3193,6.3199,0;5.325,5.2078,0;2.852,6.0113,0;.8677,-.9978,0;4.8612,3.7765,0;2.386,4.5807,0;-.4327,-.2506,0;2.8483,-.788,0;3.7858,.5023,0;3.7101,2.8268,0;2.759,3.1358,0;.502,4.0138,0;-.498,4.0138,0;-1.2998,1.252,0;
Duplicates	CHEMBL5185175
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185175.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185175.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185175.sdf