CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8979 (4026)

Formula C₂₂H₁₇F₄N₃O₂

MW 431.39

InChIKey RRJLJKRFFRZRAF-LBOYIXSDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.15

logP 5.6477

PSA 54.46

MR 110.535

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -192.70052

PM7_Total_Energy_ev -5943.515

PM7_Electronic_Energy_ev -42945.46465

PM7_Dipole_Debye 10.59663

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.78

PM7_LUMO_Energy_ev -0.842

PM7_COSMO_Area_square_ang 419.04

PM7_COSMO_Volue_cubic_ang 465.1

PM7_Electron_Affinity_ev 0.842

PM7_Ionization_Energy_ev 8.78

PM7_Energy_Gap_ev 7.938

PM7_Global_Hardness_ev 3.969

PM7_Global_Softness_ev 0.25195263290501385

PM7_Chemical_Potential_ev -4.811

PM7_Electronigativity_ev 4.811

PM7_Back_Donation_Energy_ev -0.99225

PM7_Electrophilicity_ev 2.915812673217435

OPENEYE_Name ~{N}-[3-fluoro-5-(3-pyridyl)phenyl]-5-methoxy-6-(trifluoromethyl)indoline-1-carboxamide

SMILES c1cc(cnc1)c2cc(cc(c2)F)NC(=O)N3c4cc(c(cc4CC3)OC)C(F)(F)F

Canonical_SMILES COc1cc2CCN(c2cc1C(F)(F)F)C(=O)Nc1cc(F)cc(c1)c1cccnc1

InChI 1/C22H17F4N3O2/c1-31-20-9-13-4-6-29(19(13)11-18(20)22(24,25)26)21(30)28-17-8-15(7-16(23)10-17)14-3-2-5-27-12-14/h2-3,5,7-12H,4,6H2,1H3,(H,28,30)/f/h28H

InChI_3D 1S/C22H17F4N3O2/c1-31-20-9-13-4-6-29(19(13)11-18(20)22(24,25)26)21(30)28-17-8-15(7-16(23)10-17)14-3-2-5-27-12-14/h2-3,5,7-12H,4,6H2,1H3,(H,28,30)

AuxInfo 1/1/N:21,1,2,19,8,20,4,3,5,7,6,9,12,10,11,17,15,13,14,16,18,22,28,29,30,31,23,25,24,26,27/E:(24,25,26)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCNNNOOFFFFHHHHHHHHHHHHHHHHH/rB:d1;;;;;;s1;;s2d9;d3s4s10;d5;s6;d6s12;s3d7;s5d13;d4s7;;s12;s19;;s13;d8s9;s14s18s20;s15s18;d18;s16s21;s17;s22;s22;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s21;s25;/rC:-.0442,6.9288,0;.6303,6.1906,0;1.9746,4.7063,0;3.2624,5.8691,0;.868,-.4978,0;.868,1.5138,0;3.6256,4.1726,0;.2622,7.8862,0;1.9146,7.3573,0;1.6082,6.3999,0;2.2795,5.6587,0;1.736,-.0012,0;0,1.0058,0;1.736,1.0058,0;2.6427,3.9622,0;;3.9404,5.1272,0;3.0028,2.268,0;2.6938,-.3125,0;3.2858,.5023,0;-.8639,-1.5013,0;-.8675,1.5032,0;1.2432,8.1053,0;2.6938,1.3169,0;2.3337,3.0111,0;3.9809,2.4759,0;-.8653,-.5013,0;4.9183,5.3365,0;-1.3649,.6357,0;-.3701,2.3707,0;-1.735,2.0007,0;-.5327,6.822,0;.4779,5.7144,0;1.4857,4.6016,0;3.4148,6.3454,0;.8677,-.9978,0;.868,2.0138,0;3.9596,3.8005,0;-.0751,8.2553,0;2.4035,7.4619,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;-.3639,-1.5005,0;-1.3639,-1.502,0;-.8631,-2.0012,0;1.8446,2.9071,0;

Duplicates ChEBI8979

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8979.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8979.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8979.sdf

Formula	C₂₂H₁₇F₄N₃O₂
MW	431.39
InChIKey	RRJLJKRFFRZRAF-LBOYIXSDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.15
logP	5.6477
PSA	54.46
MR	110.535
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-192.70052
PM7_Total_Energy_ev	-5943.515
PM7_Electronic_Energy_ev	-42945.46465
PM7_Dipole_Debye	10.59663
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.78
PM7_LUMO_Energy_ev	-0.842
PM7_COSMO_Area_square_ang	419.04
PM7_COSMO_Volue_cubic_ang	465.1
PM7_Electron_Affinity_ev	0.842
PM7_Ionization_Energy_ev	8.78
PM7_Energy_Gap_ev	7.938
PM7_Global_Hardness_ev	3.969
PM7_Global_Softness_ev	0.25195263290501385
PM7_Chemical_Potential_ev	-4.811
PM7_Electronigativity_ev	4.811
PM7_Back_Donation_Energy_ev	-0.99225
PM7_Electrophilicity_ev	2.915812673217435
OPENEYE_Name	~{N}-[3-fluoro-5-(3-pyridyl)phenyl]-5-methoxy-6-(trifluoromethyl)indoline-1-carboxamide
SMILES	c1cc(cnc1)c2cc(cc(c2)F)NC(=O)N3c4cc(c(cc4CC3)OC)C(F)(F)F
Canonical_SMILES	COc1cc2CCN(c2cc1C(F)(F)F)C(=O)Nc1cc(F)cc(c1)c1cccnc1
InChI	1/C22H17F4N3O2/c1-31-20-9-13-4-6-29(19(13)11-18(20)22(24,25)26)21(30)28-17-8-15(7-16(23)10-17)14-3-2-5-27-12-14/h2-3,5,7-12H,4,6H2,1H3,(H,28,30)/f/h28H
InChI_3D	1S/C22H17F4N3O2/c1-31-20-9-13-4-6-29(19(13)11-18(20)22(24,25)26)21(30)28-17-8-15(7-16(23)10-17)14-3-2-5-27-12-14/h2-3,5,7-12H,4,6H2,1H3,(H,28,30)
AuxInfo	1/1/N:21,1,2,19,8,20,4,3,5,7,6,9,12,10,11,17,15,13,14,16,18,22,28,29,30,31,23,25,24,26,27/E:(24,25,26)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCNNNOOFFFFHHHHHHHHHHHHHHHHH/rB:d1;;;;;;s1;;s2d9;d3s4s10;d5;s6;d6s12;s3d7;s5d13;d4s7;;s12;s19;;s13;d8s9;s14s18s20;s15s18;d18;s16s21;s17;s22;s22;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s21;s25;/rC:-.0442,6.9288,0;.6303,6.1906,0;1.9746,4.7063,0;3.2624,5.8691,0;.868,-.4978,0;.868,1.5138,0;3.6256,4.1726,0;.2622,7.8862,0;1.9146,7.3573,0;1.6082,6.3999,0;2.2795,5.6587,0;1.736,-.0012,0;0,1.0058,0;1.736,1.0058,0;2.6427,3.9622,0;;3.9404,5.1272,0;3.0028,2.268,0;2.6938,-.3125,0;3.2858,.5023,0;-.8639,-1.5013,0;-.8675,1.5032,0;1.2432,8.1053,0;2.6938,1.3169,0;2.3337,3.0111,0;3.9809,2.4759,0;-.8653,-.5013,0;4.9183,5.3365,0;-1.3649,.6357,0;-.3701,2.3707,0;-1.735,2.0007,0;-.5327,6.822,0;.4779,5.7144,0;1.4857,4.6016,0;3.4148,6.3454,0;.8677,-.9978,0;.868,2.0138,0;3.9596,3.8005,0;-.0751,8.2553,0;2.4035,7.4619,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;-.3639,-1.5005,0;-1.3639,-1.502,0;-.8631,-2.0012,0;1.8446,2.9071,0;
Duplicates	ChEBI8979
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8979.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8979.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8979.sdf