CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186694 (2528565)

Formula C₁₈H₁₂Cl₂F₂N₂O₃

MW 413.21

InChIKey ZDSXMLGYCZZPCL-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.38

logP 6.0582

PSA 75.36

MR 98.31

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.05969

PM7_Total_Energy_ev -5094.93999

PM7_Electronic_Energy_ev -35700.83419

PM7_Dipole_Debye 0.28184

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.033

PM7_LUMO_Energy_ev -1.336

PM7_COSMO_Area_square_ang 370.42

PM7_COSMO_Volue_cubic_ang 426.74

PM7_Electron_Affinity_ev 1.336

PM7_Ionization_Energy_ev 9.033

PM7_Energy_Gap_ev 7.697

PM7_Global_Hardness_ev 3.8485

PM7_Global_Softness_ev 0.2598414966870209

PM7_Chemical_Potential_ev -5.1845

PM7_Electronigativity_ev 5.1845

PM7_Back_Donation_Energy_ev -0.962125

PM7_Electrophilicity_ev 3.4921450240353384

OPENEYE_Name 2-[2,6-dichloro-4-(3,5-dimethylisoxazol-4-yl)anilino]-4,5-difluoro-benzoic acid

SMILES c1c(cc(c(c1Cl)Nc2cc(c(cc2C(=O)O)F)F)Cl)c3c(noc3C)C

Canonical_SMILES Clc1cc(cc(c1Nc1cc(F)c(cc1C(=O)O)F)Cl)c1c(C)noc1C

InChI 1/C18H12Cl2F2N2O3/c1-7-16(8(2)27-24-7)9-3-11(19)17(12(20)4-9)23-15-6-14(22)13(21)5-10(15)18(25)26/h3-6,23H,1-2H3,(H,25,26)/f/h25H

InChI_3D 1S/C18H12Cl2F2N2O3/c1-7-16(8(2)27-24-7)9-3-11(19)17(12(20)4-9)23-15-6-14(22)13(21)5-10(15)18(25)26/h3-6,23H,1-2H3,(H,25,26)

AuxInfo 1/1/N:17,18,1,2,3,4,14,15,5,7,12,13,10,11,8,6,9,16,26,27,24,25,20,19,21,23,22/E:(3,4)(11,12)(19,20)(25,26)/F:17,18,1,2,3,4,14,15,5,7,12,13,10,11,8,6,9,16,26,27,24,25,20,19,23,21,22/E:(3,4)(11,12)(19,20)/rA:39nCCCCCCCCCCCCCCCCCCNNOOOFFClClHHHHHHHHHHHH/rB:;;;d1s2;s5;d3;d4s7;;s3;s4d10;s1d9;d2s9;s6;d6;s7;s14;s15;d14;s8s9;d16;s15s19;s16;s10;s11;s12;s13;s1;s2;s3;s4;s17;s17;s17;s18;s18;s18;s20;s23;/rC:-1.5834,-.7039,0;-.1825,-1.7277,0;-5.6892,-3.7407,0;-4.5062,-2.1217,0;-.5888,-.8082,0;;-4.6948,-3.8466,0;-4.1012,-3.0418,0;-1.7695,-2.429,0;-6.0941,-2.8206,0;-5.5047,-2.0065,0;-2.1758,-1.5096,0;-.7708,-2.5427,0;1.0015,0,0;-.3065,.9518,0;-4.292,-4.7618,0;1.5883,-.8097,0;-1.2577,1.2604,0;1.3133,.9518,0;-2.3619,-3.2346,0;-4.8832,-5.5683,0;.5008,1.5426,0;-3.2979,-4.8706,0;-7.0885,-2.7148,0;-5.9075,-1.0912,0;-3.1699,-1.4008,0;-.3666,-3.4574,0;-1.7855,-.2465,0;.3147,-1.7798,0;-5.9842,-4.1444,0;-4.2093,-1.7193,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;-2.1611,-3.6925,0;-3.0965,-5.3282,0;

Duplicates CHEMBL5186694

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186694.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186694.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186694.sdf

Formula	C₁₈H₁₂Cl₂F₂N₂O₃
MW	413.21
InChIKey	ZDSXMLGYCZZPCL-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.38
logP	6.0582
PSA	75.36
MR	98.31
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.05969
PM7_Total_Energy_ev	-5094.93999
PM7_Electronic_Energy_ev	-35700.83419
PM7_Dipole_Debye	0.28184
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.033
PM7_LUMO_Energy_ev	-1.336
PM7_COSMO_Area_square_ang	370.42
PM7_COSMO_Volue_cubic_ang	426.74
PM7_Electron_Affinity_ev	1.336
PM7_Ionization_Energy_ev	9.033
PM7_Energy_Gap_ev	7.697
PM7_Global_Hardness_ev	3.8485
PM7_Global_Softness_ev	0.2598414966870209
PM7_Chemical_Potential_ev	-5.1845
PM7_Electronigativity_ev	5.1845
PM7_Back_Donation_Energy_ev	-0.962125
PM7_Electrophilicity_ev	3.4921450240353384
OPENEYE_Name	2-[2,6-dichloro-4-(3,5-dimethylisoxazol-4-yl)anilino]-4,5-difluoro-benzoic acid
SMILES	c1c(cc(c(c1Cl)Nc2cc(c(cc2C(=O)O)F)F)Cl)c3c(noc3C)C
Canonical_SMILES	Clc1cc(cc(c1Nc1cc(F)c(cc1C(=O)O)F)Cl)c1c(C)noc1C
InChI	1/C18H12Cl2F2N2O3/c1-7-16(8(2)27-24-7)9-3-11(19)17(12(20)4-9)23-15-6-14(22)13(21)5-10(15)18(25)26/h3-6,23H,1-2H3,(H,25,26)/f/h25H
InChI_3D	1S/C18H12Cl2F2N2O3/c1-7-16(8(2)27-24-7)9-3-11(19)17(12(20)4-9)23-15-6-14(22)13(21)5-10(15)18(25)26/h3-6,23H,1-2H3,(H,25,26)
AuxInfo	1/1/N:17,18,1,2,3,4,14,15,5,7,12,13,10,11,8,6,9,16,26,27,24,25,20,19,21,23,22/E:(3,4)(11,12)(19,20)(25,26)/F:17,18,1,2,3,4,14,15,5,7,12,13,10,11,8,6,9,16,26,27,24,25,20,19,23,21,22/E:(3,4)(11,12)(19,20)/rA:39nCCCCCCCCCCCCCCCCCCNNOOOFFClClHHHHHHHHHHHH/rB:;;;d1s2;s5;d3;d4s7;;s3;s4d10;s1d9;d2s9;s6;d6;s7;s14;s15;d14;s8s9;d16;s15s19;s16;s10;s11;s12;s13;s1;s2;s3;s4;s17;s17;s17;s18;s18;s18;s20;s23;/rC:-1.5834,-.7039,0;-.1825,-1.7277,0;-5.6892,-3.7407,0;-4.5062,-2.1217,0;-.5888,-.8082,0;;-4.6948,-3.8466,0;-4.1012,-3.0418,0;-1.7695,-2.429,0;-6.0941,-2.8206,0;-5.5047,-2.0065,0;-2.1758,-1.5096,0;-.7708,-2.5427,0;1.0015,0,0;-.3065,.9518,0;-4.292,-4.7618,0;1.5883,-.8097,0;-1.2577,1.2604,0;1.3133,.9518,0;-2.3619,-3.2346,0;-4.8832,-5.5683,0;.5008,1.5426,0;-3.2979,-4.8706,0;-7.0885,-2.7148,0;-5.9075,-1.0912,0;-3.1699,-1.4008,0;-.3666,-3.4574,0;-1.7855,-.2465,0;.3147,-1.7798,0;-5.9842,-4.1444,0;-4.2093,-1.7193,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;-2.1611,-3.6925,0;-3.0965,-5.3282,0;
Duplicates	CHEMBL5186694
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186694.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186694.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186694.sdf