CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197924 (2540827)

Formula C₂₃H₁₇ClF₃N₃O₃

MW 475.86

InChIKey ZOLJOOYIWDJCHA-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.39

logP 6.3435

PSA 82.36

MR 117.391

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -147.72859

PM7_Total_Energy_ev -6160.84041

PM7_Electronic_Energy_ev -50979.76046

PM7_Dipole_Debye 5.90185

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.343

PM7_LUMO_Energy_ev -0.985

PM7_COSMO_Area_square_ang 403.53

PM7_COSMO_Volue_cubic_ang 516.4

PM7_Electron_Affinity_ev 0.985

PM7_Ionization_Energy_ev 8.343

PM7_Energy_Gap_ev 7.358

PM7_Global_Hardness_ev 3.679

PM7_Global_Softness_ev 0.2718129926610492

PM7_Chemical_Potential_ev -4.664

PM7_Electronigativity_ev 4.664

PM7_Back_Donation_Energy_ev -0.91975

PM7_Electrophilicity_ev 2.956359880402283

OPENEYE_Name 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-(1~{H}-pyrrol-3-yl)isoxazol-4-yl]methyl-methyl-amino]benzoic acid

SMILES c1cc(c(c(c1)Cl)c2c(c(on2)c3cc[nH]c3)CN(c4ccc(cc4)C(=O)O)C)C(F)(F)F

Canonical_SMILES CN(c1ccc(cc1)C(=O)O)Cc1c(noc1c1cc[nH]c1)c1c(Cl)cccc1C(F)(F)F

InChI 1/C23H17ClF3N3O3/c1-30(15-7-5-13(6-8-15)22(31)32)12-16-20(29-33-21(16)14-9-10-28-11-14)19-17(23(25,26)27)3-2-4-18(19)24/h2-11,28H,12H2,1H3,(H,31,32)/f/h31H

InChI_3D 1S/C23H17ClF3N3O3/c1-30(15-7-5-13(6-8-15)22(31)32)12-16-20(29-33-21(16)14-9-10-28-11-14)19-17(23(25,26)27)3-2-4-18(19)24/h2-11,28H,12H2,1H3,(H,31,32)

AuxInfo 1/1/N:21,1,4,7,2,3,5,6,8,9,10,22,13,11,16,15,14,17,12,18,19,20,23,33,30,31,32,25,24,26,27,29,28/E:(5,6)(7,8)(25,26,27)(31,32)/F:21,1,4,7,2,3,5,6,8,9,10,22,13,11,16,15,14,17,12,18,19,20,23,33,30,31,32,25,24,26,29,27,28/E:(5,6)(7,8)(25,26,27)/rA:50cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFFFClHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;d8;;s8d10;;s2d3;s4d12;;s5d6;d7s12;s12s15;s11d15;s13;;s15;s14;d18;s9s10;s16s21s22;d20;s19s24;s20;s23;s23;s23;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s25;s29;/rC:2.085,-5.3545,0;-2.7203,-4.8751,0;-1.0243,-5.2408,0;2.9495,-4.8519,0;-2.5084,-3.8925,0;-.8124,-4.2582,0;1.2144,-4.852,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;2.0817,-3.3494,0;-1.9771,-5.5443,0;2.9523,-3.8519,0;1.2753,-1.7594,0;-1.5534,-3.5791,0;1.2084,-3.8469,0;2.0846,-2.3494,0;1.5883,-.8097,0;-2.1879,-6.5218,0;-2.0838,-1.9302,0;-.3906,-2.2953,0;4.469,-2.9789,0;2.8972,-1.7639,0;.5008,1.5426,0;-1.3426,-2.6015,0;-3.1399,-6.8281,0;2.5887,-.8079,0;-1.4467,-7.1931,0;3.9702,-2.1122,0;4.9679,-3.8456,0;5.3357,-2.48,0;.3423,-3.347,0;2.0858,-5.8545,0;-3.196,-5.0289,0;-.6542,-5.577,0;3.3826,-5.1018,0;-2.88,-3.558,0;-.336,-4.1065,0;.7822,-5.1034,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;-2.4194,-2.3008,0;-1.7481,-1.5596,0;-2.4544,-1.5946,0;-.2375,-2.7713,0;-.5438,-1.8193,0;.5,2.0426,0;-1.5521,-7.6819,0;

Duplicates CHEMBL5197924

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197924.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197924.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197924.sdf

Formula	C₂₃H₁₇ClF₃N₃O₃
MW	475.86
InChIKey	ZOLJOOYIWDJCHA-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.39
logP	6.3435
PSA	82.36
MR	117.391
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-147.72859
PM7_Total_Energy_ev	-6160.84041
PM7_Electronic_Energy_ev	-50979.76046
PM7_Dipole_Debye	5.90185
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.343
PM7_LUMO_Energy_ev	-0.985
PM7_COSMO_Area_square_ang	403.53
PM7_COSMO_Volue_cubic_ang	516.4
PM7_Electron_Affinity_ev	0.985
PM7_Ionization_Energy_ev	8.343
PM7_Energy_Gap_ev	7.358
PM7_Global_Hardness_ev	3.679
PM7_Global_Softness_ev	0.2718129926610492
PM7_Chemical_Potential_ev	-4.664
PM7_Electronigativity_ev	4.664
PM7_Back_Donation_Energy_ev	-0.91975
PM7_Electrophilicity_ev	2.956359880402283
OPENEYE_Name	4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-(1~{H}-pyrrol-3-yl)isoxazol-4-yl]methyl-methyl-amino]benzoic acid
SMILES	c1cc(c(c(c1)Cl)c2c(c(on2)c3cc[nH]c3)CN(c4ccc(cc4)C(=O)O)C)C(F)(F)F
Canonical_SMILES	CN(c1ccc(cc1)C(=O)O)Cc1c(noc1c1cc[nH]c1)c1c(Cl)cccc1C(F)(F)F
InChI	1/C23H17ClF3N3O3/c1-30(15-7-5-13(6-8-15)22(31)32)12-16-20(29-33-21(16)14-9-10-28-11-14)19-17(23(25,26)27)3-2-4-18(19)24/h2-11,28H,12H2,1H3,(H,31,32)/f/h31H
InChI_3D	1S/C23H17ClF3N3O3/c1-30(15-7-5-13(6-8-15)22(31)32)12-16-20(29-33-21(16)14-9-10-28-11-14)19-17(23(25,26)27)3-2-4-18(19)24/h2-11,28H,12H2,1H3,(H,31,32)
AuxInfo	1/1/N:21,1,4,7,2,3,5,6,8,9,10,22,13,11,16,15,14,17,12,18,19,20,23,33,30,31,32,25,24,26,27,29,28/E:(5,6)(7,8)(25,26,27)(31,32)/F:21,1,4,7,2,3,5,6,8,9,10,22,13,11,16,15,14,17,12,18,19,20,23,33,30,31,32,25,24,26,29,27,28/E:(5,6)(7,8)(25,26,27)/rA:50cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFFFClHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;d8;;s8d10;;s2d3;s4d12;;s5d6;d7s12;s12s15;s11d15;s13;;s15;s14;d18;s9s10;s16s21s22;d20;s19s24;s20;s23;s23;s23;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s25;s29;/rC:2.085,-5.3545,0;-2.7203,-4.8751,0;-1.0243,-5.2408,0;2.9495,-4.8519,0;-2.5084,-3.8925,0;-.8124,-4.2582,0;1.2144,-4.852,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;2.0817,-3.3494,0;-1.9771,-5.5443,0;2.9523,-3.8519,0;1.2753,-1.7594,0;-1.5534,-3.5791,0;1.2084,-3.8469,0;2.0846,-2.3494,0;1.5883,-.8097,0;-2.1879,-6.5218,0;-2.0838,-1.9302,0;-.3906,-2.2953,0;4.469,-2.9789,0;2.8972,-1.7639,0;.5008,1.5426,0;-1.3426,-2.6015,0;-3.1399,-6.8281,0;2.5887,-.8079,0;-1.4467,-7.1931,0;3.9702,-2.1122,0;4.9679,-3.8456,0;5.3357,-2.48,0;.3423,-3.347,0;2.0858,-5.8545,0;-3.196,-5.0289,0;-.6542,-5.577,0;3.3826,-5.1018,0;-2.88,-3.558,0;-.336,-4.1065,0;.7822,-5.1034,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;-2.4194,-2.3008,0;-1.7481,-1.5596,0;-2.4544,-1.5946,0;-.2375,-2.7713,0;-.5438,-1.8193,0;.5,2.0426,0;-1.5521,-7.6819,0;
Duplicates	CHEMBL5197924
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197924.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197924.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197924.sdf