CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177718 (93978)

Formula C₂₄H₁₆F₃NO₄

MW 439.39

InChIKey ODXQFEWQSHNQNI-SREBMQDQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.7

logP 5.5225

PSA 68.53

MR 111.772

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -214.48486

PM7_Total_Energy_ev -5927.63368

PM7_Electronic_Energy_ev -43445.4947

PM7_Dipole_Debye 7.35486

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.89

PM7_LUMO_Energy_ev -0.93

PM7_COSMO_Area_square_ang 424.09

PM7_COSMO_Volue_cubic_ang 482.24

PM7_Electron_Affinity_ev 0.93

PM7_Ionization_Energy_ev 8.89

PM7_Energy_Gap_ev 7.96

PM7_Global_Hardness_ev 3.98

PM7_Global_Softness_ev 0.25125628140703515

PM7_Chemical_Potential_ev -4.91

PM7_Electronigativity_ev 4.91

PM7_Back_Donation_Energy_ev -0.995

PM7_Electrophilicity_ev 3.0286557788944726

OPENEYE_Name 2-[1-benzyl-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxo-acetic acid

SMILES c1ccc(cc1)Cn2cc(c3c2ccc(c3)c4ccc(cc4)OC(F)(F)F)C(=O)C(=O)O

Canonical_SMILES OC(=O)C(=O)c1cn(c2c1cc(cc2)c1ccc(cc1)OC(F)(F)F)Cc1ccccc1

InChI 1/C24H16F3NO4/c25-24(26,27)32-18-9-6-16(7-10-18)17-8-11-21-19(12-17)20(22(29)23(30)31)14-28(21)13-15-4-2-1-3-5-15/h1-12,14H,13H2,(H,30,31)/f/h30H

InChI_3D 1S/C24H16F3NO4/c25-24(26,27)32-18-9-6-16(7-10-18)17-8-11-21-19(12-17)20(22(29)23(30)31)14-28(21)13-15-4-2-1-3-5-15/h1-12,14H,13H2,(H,30,31)

AuxInfo 1/1/N:1,2,3,7,8,5,6,4,10,11,9,12,23,13,18,15,16,20,14,17,19,21,22,24,30,31,32,25,26,27,28,29/E:(2,3)(4,5)(6,7)(9,10)(25,26,27)(30,31)/F:1,2,3,7,8,5,6,4,10,11,9,12,23,13,18,15,16,20,14,17,19,21,22,24,30,31,32,25,26,28,27,29/E:(2,3)(4,5)(6,7)(9,10)(25,26,27)/rA:48nCCCCCCCCCCCCCCCCCCCCCCCCNOOOOFFFHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d3;d4;d5;s6;;;s12;s5d6;s4d12s15;d13s14;d7s8;s9d14;s10d11;s17;s21;s18;;s13s19s23;d21;d22;s22;s20s24;s24;s24;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s28;/rC:3.933,5.131,0;4.6044,4.3898,0;2.9543,4.9259,0;0,1.0058,0;-.861,-1.5013,0;-1.7306,0,0;4.2937,3.4338,0;2.6436,3.9699,0;.868,1.5138,0;-1.7308,-2.0051,0;-2.6004,-.5038,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;-.8653,-.5013,0;;2.6938,-.3125,0;3.3118,3.219,0;1.736,1.0058,0;-2.6049,-1.509,0;3.0028,-1.2636,0;3.9809,-1.4715,0;3.0028,2.268,0;-4.1177,-3.3862,0;2.6938,1.3169,0;2.3336,-2.0067,0;4.6501,-.7284,0;4.2899,-2.4226,0;-4.1192,-2.3862,0;-3.1177,-3.3847,0;-5.1177,-3.3876,0;-4.1163,-4.3862,0;4.0875,5.6066,0;5.0933,4.4945,0;2.6202,5.298,0;-.4337,1.2545,0;-.4272,-1.75,0;-1.7306,.5,0;4.6294,3.0632,0;2.1543,3.8674,0;.868,2.0138,0;-1.7286,-2.5051,0;-3.0331,-.2532,0;.8677,-.9978,0;3.7858,.5023,0;3.4783,2.1135,0;2.5273,2.4225,0;4.7789,-2.5266,0;

Duplicates ChEBI177718

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177718.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177718.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177718.sdf

Formula	C₂₄H₁₆F₃NO₄
MW	439.39
InChIKey	ODXQFEWQSHNQNI-SREBMQDQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.7
logP	5.5225
PSA	68.53
MR	111.772
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-214.48486
PM7_Total_Energy_ev	-5927.63368
PM7_Electronic_Energy_ev	-43445.4947
PM7_Dipole_Debye	7.35486
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.89
PM7_LUMO_Energy_ev	-0.93
PM7_COSMO_Area_square_ang	424.09
PM7_COSMO_Volue_cubic_ang	482.24
PM7_Electron_Affinity_ev	0.93
PM7_Ionization_Energy_ev	8.89
PM7_Energy_Gap_ev	7.96
PM7_Global_Hardness_ev	3.98
PM7_Global_Softness_ev	0.25125628140703515
PM7_Chemical_Potential_ev	-4.91
PM7_Electronigativity_ev	4.91
PM7_Back_Donation_Energy_ev	-0.995
PM7_Electrophilicity_ev	3.0286557788944726
OPENEYE_Name	2-[1-benzyl-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxo-acetic acid
SMILES	c1ccc(cc1)Cn2cc(c3c2ccc(c3)c4ccc(cc4)OC(F)(F)F)C(=O)C(=O)O
Canonical_SMILES	OC(=O)C(=O)c1cn(c2c1cc(cc2)c1ccc(cc1)OC(F)(F)F)Cc1ccccc1
InChI	1/C24H16F3NO4/c25-24(26,27)32-18-9-6-16(7-10-18)17-8-11-21-19(12-17)20(22(29)23(30)31)14-28(21)13-15-4-2-1-3-5-15/h1-12,14H,13H2,(H,30,31)/f/h30H
InChI_3D	1S/C24H16F3NO4/c25-24(26,27)32-18-9-6-16(7-10-18)17-8-11-21-19(12-17)20(22(29)23(30)31)14-28(21)13-15-4-2-1-3-5-15/h1-12,14H,13H2,(H,30,31)
AuxInfo	1/1/N:1,2,3,7,8,5,6,4,10,11,9,12,23,13,18,15,16,20,14,17,19,21,22,24,30,31,32,25,26,27,28,29/E:(2,3)(4,5)(6,7)(9,10)(25,26,27)(30,31)/F:1,2,3,7,8,5,6,4,10,11,9,12,23,13,18,15,16,20,14,17,19,21,22,24,30,31,32,25,26,28,27,29/E:(2,3)(4,5)(6,7)(9,10)(25,26,27)/rA:48nCCCCCCCCCCCCCCCCCCCCCCCCNOOOOFFFHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d3;d4;d5;s6;;;s12;s5d6;s4d12s15;d13s14;d7s8;s9d14;s10d11;s17;s21;s18;;s13s19s23;d21;d22;s22;s20s24;s24;s24;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s28;/rC:3.933,5.131,0;4.6044,4.3898,0;2.9543,4.9259,0;0,1.0058,0;-.861,-1.5013,0;-1.7306,0,0;4.2937,3.4338,0;2.6436,3.9699,0;.868,1.5138,0;-1.7308,-2.0051,0;-2.6004,-.5038,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;-.8653,-.5013,0;;2.6938,-.3125,0;3.3118,3.219,0;1.736,1.0058,0;-2.6049,-1.509,0;3.0028,-1.2636,0;3.9809,-1.4715,0;3.0028,2.268,0;-4.1177,-3.3862,0;2.6938,1.3169,0;2.3336,-2.0067,0;4.6501,-.7284,0;4.2899,-2.4226,0;-4.1192,-2.3862,0;-3.1177,-3.3847,0;-5.1177,-3.3876,0;-4.1163,-4.3862,0;4.0875,5.6066,0;5.0933,4.4945,0;2.6202,5.298,0;-.4337,1.2545,0;-.4272,-1.75,0;-1.7306,.5,0;4.6294,3.0632,0;2.1543,3.8674,0;.868,2.0138,0;-1.7286,-2.5051,0;-3.0331,-.2532,0;.8677,-.9978,0;3.7858,.5023,0;3.4783,2.1135,0;2.5273,2.4225,0;4.7789,-2.5266,0;
Duplicates	ChEBI177718
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177718.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177718.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177718.sdf