CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190849 (2533107)

Formula C₂₂H₂₅F₂NO₃

MW 389.44

InChIKey QRBAKDKCBMOLDC-JJFURXLTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 54

Rotat_Bonds 12

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.46

logP 5.8913

PSA 66.4

MR 106.147

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -216.94927

PM7_Total_Energy_ev -5044.52052

PM7_Electronic_Energy_ev -36278.75436

PM7_Dipole_Debye 3.99331

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.703

PM7_LUMO_Energy_ev -1.239

PM7_COSMO_Area_square_ang 430.98

PM7_COSMO_Volue_cubic_ang 468.13

PM7_Electron_Affinity_ev 1.239

PM7_Ionization_Energy_ev 9.703

PM7_Energy_Gap_ev 8.464

PM7_Global_Hardness_ev 4.232

PM7_Global_Softness_ev 0.23629489603024575

PM7_Chemical_Potential_ev -5.471

PM7_Electronigativity_ev 5.471

PM7_Back_Donation_Energy_ev -1.058

PM7_Electrophilicity_ev 3.5363706285444234

OPENEYE_Name 2,4-difluoro-6-[(4-octylbenzoyl)amino]benzoic acid

SMILES c1cc(ccc1C(=O)Nc2cc(cc(c2C(=O)O)F)F)CCCCCCCC

Canonical_SMILES CCCCCCCCc1ccc(cc1)C(=O)Nc1cc(F)cc(c1C(=O)O)F

InChI 1/C22H25F2NO3/c1-2-3-4-5-6-7-8-15-9-11-16(12-10-15)21(26)25-19-14-17(23)13-18(24)20(19)22(27)28/h9-14H,2-8H2,1H3,(H,25,26)(H,27,28)/f/h25,27H

InChI_3D 1S/C22H25F2NO3/c1-2-3-4-5-6-7-8-15-9-11-16(12-10-15)21(26)25-19-14-17(23)13-18(24)20(19)22(27)28/h9-14H,2-8H2,1H3,(H,25,26)(H,27,28)

AuxInfo 1/1/N:15,17,19,21,22,20,18,16,3,4,1,2,6,5,9,7,11,12,10,8,13,14,27,28,23,24,25,26/E:(9,10)(11,12)(27,28)/F:15,17,19,21,22,20,18,16,3,4,1,2,6,5,9,7,11,12,10,8,13,14,27,28,23,24,26,25/E:(9,10)(11,12)/rA:53nCCCCCCCCCCCCCCCCCCCCCCNOOOFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;s3d4;d5s8;s5d6;s6d8;s7;s8;;s9;s15;s16;s17;s18;s19;s20s21;s10s13;d13;d14;s14;s11;s12;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s26;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.0007,-3.0013,0;.8661,-4.5052,0;;1.7358,-3.0039,0;0,2.0104,0;.866,-2.5,0;-.0037,-4.0013,0;1.7403,-4.009,0;0,-1,0;2.6011,-2.5026,0;-7,3.0104,0;0,3.0104,0;-6,3.0104,0;-1,3.0104,0;-5,3.0104,0;-2,3.0104,0;-4,3.0104,0;-3,3.0104,0;.866,-1.5,0;-.866,-1.5,0;3.4679,-3.0013,0;2.5996,-1.5026,0;-.8711,-4.4988,0;2.6056,-4.5103,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.432,-2.7506,0;.8639,-5.0052,0;-7,2.5104,0;-7,3.5104,0;-7.5,3.0104,0;0,3.5104,0;.5,3.0104,0;-6,3.5104,0;-6,2.5104,0;-1,2.5104,0;-1,3.5104,0;-5,3.5104,0;-5,2.5104,0;-2,2.5104,0;-2,3.5104,0;-4,3.5104,0;-4,2.5104,0;-3,2.5104,0;-3,3.5104,0;1.299,-1.25,0;3.0322,-1.2519,0;

Duplicates CHEMBL5190849

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190849.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190849.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190849.sdf

Formula	C₂₂H₂₅F₂NO₃
MW	389.44
InChIKey	QRBAKDKCBMOLDC-JJFURXLTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	54
Rotat_Bonds	12
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.46
logP	5.8913
PSA	66.4
MR	106.147
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-216.94927
PM7_Total_Energy_ev	-5044.52052
PM7_Electronic_Energy_ev	-36278.75436
PM7_Dipole_Debye	3.99331
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.703
PM7_LUMO_Energy_ev	-1.239
PM7_COSMO_Area_square_ang	430.98
PM7_COSMO_Volue_cubic_ang	468.13
PM7_Electron_Affinity_ev	1.239
PM7_Ionization_Energy_ev	9.703
PM7_Energy_Gap_ev	8.464
PM7_Global_Hardness_ev	4.232
PM7_Global_Softness_ev	0.23629489603024575
PM7_Chemical_Potential_ev	-5.471
PM7_Electronigativity_ev	5.471
PM7_Back_Donation_Energy_ev	-1.058
PM7_Electrophilicity_ev	3.5363706285444234
OPENEYE_Name	2,4-difluoro-6-[(4-octylbenzoyl)amino]benzoic acid
SMILES	c1cc(ccc1C(=O)Nc2cc(cc(c2C(=O)O)F)F)CCCCCCCC
Canonical_SMILES	CCCCCCCCc1ccc(cc1)C(=O)Nc1cc(F)cc(c1C(=O)O)F
InChI	1/C22H25F2NO3/c1-2-3-4-5-6-7-8-15-9-11-16(12-10-15)21(26)25-19-14-17(23)13-18(24)20(19)22(27)28/h9-14H,2-8H2,1H3,(H,25,26)(H,27,28)/f/h25,27H
InChI_3D	1S/C22H25F2NO3/c1-2-3-4-5-6-7-8-15-9-11-16(12-10-15)21(26)25-19-14-17(23)13-18(24)20(19)22(27)28/h9-14H,2-8H2,1H3,(H,25,26)(H,27,28)
AuxInfo	1/1/N:15,17,19,21,22,20,18,16,3,4,1,2,6,5,9,7,11,12,10,8,13,14,27,28,23,24,25,26/E:(9,10)(11,12)(27,28)/F:15,17,19,21,22,20,18,16,3,4,1,2,6,5,9,7,11,12,10,8,13,14,27,28,23,24,26,25/E:(9,10)(11,12)/rA:53nCCCCCCCCCCCCCCCCCCCCCCNOOOFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;s3d4;d5s8;s5d6;s6d8;s7;s8;;s9;s15;s16;s17;s18;s19;s20s21;s10s13;d13;d14;s14;s11;s12;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s26;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.0007,-3.0013,0;.8661,-4.5052,0;;1.7358,-3.0039,0;0,2.0104,0;.866,-2.5,0;-.0037,-4.0013,0;1.7403,-4.009,0;0,-1,0;2.6011,-2.5026,0;-7,3.0104,0;0,3.0104,0;-6,3.0104,0;-1,3.0104,0;-5,3.0104,0;-2,3.0104,0;-4,3.0104,0;-3,3.0104,0;.866,-1.5,0;-.866,-1.5,0;3.4679,-3.0013,0;2.5996,-1.5026,0;-.8711,-4.4988,0;2.6056,-4.5103,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.432,-2.7506,0;.8639,-5.0052,0;-7,2.5104,0;-7,3.5104,0;-7.5,3.0104,0;0,3.5104,0;.5,3.0104,0;-6,3.5104,0;-6,2.5104,0;-1,2.5104,0;-1,3.5104,0;-5,3.5104,0;-5,2.5104,0;-2,2.5104,0;-2,3.5104,0;-4,3.5104,0;-4,2.5104,0;-3,2.5104,0;-3,3.5104,0;1.299,-1.25,0;3.0322,-1.2519,0;
Duplicates	CHEMBL5190849
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190849.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190849.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190849.sdf