CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101786_s0 (1919)

Formula C₂₄H₁₄Cl₂F₆N₂O₂

MW 547.29

InChIKey IHWKMPCGSBTHSP-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

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 2

XLogP3 0

XLogP 7.58

logP 8.02578

PSA 73.12

MR 121.678

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -321.83044

PM7_Total_Energy_ev -7428.51421

PM7_Electronic_Energy_ev -55310.34839

PM7_Dipole_Debye 3.27153

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.778

PM7_LUMO_Energy_ev -1.977

PM7_COSMO_Area_square_ang 480.88

PM7_COSMO_Volue_cubic_ang 558.01

PM7_Electron_Affinity_ev 1.977

PM7_Ionization_Energy_ev 9.778

PM7_Energy_Gap_ev 7.801

PM7_Global_Hardness_ev 3.9005

PM7_Global_Softness_ev 0.25637738751442124

PM7_Chemical_Potential_ev -5.8775

PM7_Electronigativity_ev 5.8775

PM7_Back_Donation_Energy_ev -0.975125

PM7_Electrophilicity_ev 4.428279227022177

OPENEYE_Name ~{N}-[5-chloro-4-[(~{S})-(4-chlorophenyl)-cyano-methyl]-2-methyl-phenyl]-2-hydroxy-3,5-bis(trifluoromethyl)benzamide

SMILES C(#N)C(c1ccc(cc1)Cl)c2cc(c(cc2Cl)NC(=O)c3cc(cc(c3O)C(F)(F)F)C(F)(F)F)C

Canonical_SMILES N#C[C@H](c1cc(C)c(cc1Cl)NC(=O)c1cc(cc(c1O)C(F)(F)F)C(F)(F)F)c1ccc(cc1)Cl

InChI 1/C24H14Cl2F6N2O2/c1-11-6-15(17(10-33)12-2-4-14(25)5-3-12)19(26)9-20(11)34-22(36)16-7-13(23(27,28)29)8-18(21(16)35)24(30,31)32/h2-9,17,35H,1H3,(H,34,36)/f/h34H

InChI_3D 1S/C24H14Cl2F6N2O2/c1-11-6-15(17(10-33)12-2-4-14(25)5-3-12)19(26)9-20(11)34-22(36)16-7-13(23(27,28)29)8-18(21(16)35)24(30,31)32/h2-9,17,35H,1H3,(H,34,36)/t17-/m0/s1

AuxInfo 1/1/N:21,2,3,4,5,8,6,7,9,1,13,11,12,18,15,10,22,14,19,16,17,20,23,24,35,36,29,30,31,32,33,34,25,26,28,27/E:(2,3)(4,5)(27,28,29)(30,31,32)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCCCCCNNOOFFFFFFClClHHHHHHHHHHHHHH/rB:;;d2;s3;;;;;d6;s2d3;s6d7;d8;s7;s8;d9s13;s10d14;s4d5;s9d15;s10;s13;s1s11s15;s12;s14;t1;s16s20;d20;s17;s23;s23;s23;s24;s24;s24;s18;s19;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s21;s22;s26;s28;/rC:1,-1,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.0281,-7.0051,0;.8283,-8.514,0;-.872,-2.5,0;.8631,-3.5051,0;.8461,-6.5089,0;;-.0326,-8.0051,0;-.8721,-3.5001,0;1.7025,-8.0178,0;0,-2,0;-.0089,-4.0051,0;1.7158,-7.0128,0;0,2.0104,0;.872,-2.5,0;.8505,-5.5089,0;-1.7396,-3.9975,0;0,-1,0;-.9023,-8.4988,0;2.5633,-8.5267,0;2,-1,0;-.0133,-5.0051,0;1.7187,-5.0128,0;2.5855,-6.5191,0;-.4086,-9.3684,0;-1.3959,-7.6291,0;-1.7719,-8.9924,0;3.0722,-7.6659,0;2.0544,-9.3875,0;3.4242,-9.0356,0;0,3.0104,0;1.7395,-2.0026,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4597,-6.7526,0;.8239,-9.014,0;-1.3046,-2.2494,0;1.2946,-3.7577,0;-1.4908,-4.4313,0;-1.9883,-3.5638,0;-2.1733,-4.2462,0;-.5,-1,0;-.4475,-5.2532,0;2.5892,-6.0192,0;

Duplicates CHEMBL101786_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101786_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101786_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101786_s0.sdf

Formula	C₂₄H₁₄Cl₂F₆N₂O₂
MW	547.29
InChIKey	IHWKMPCGSBTHSP-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
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	2
XLogP3	0
XLogP	7.58
logP	8.02578
PSA	73.12
MR	121.678
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-321.83044
PM7_Total_Energy_ev	-7428.51421
PM7_Electronic_Energy_ev	-55310.34839
PM7_Dipole_Debye	3.27153
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.778
PM7_LUMO_Energy_ev	-1.977
PM7_COSMO_Area_square_ang	480.88
PM7_COSMO_Volue_cubic_ang	558.01
PM7_Electron_Affinity_ev	1.977
PM7_Ionization_Energy_ev	9.778
PM7_Energy_Gap_ev	7.801
PM7_Global_Hardness_ev	3.9005
PM7_Global_Softness_ev	0.25637738751442124
PM7_Chemical_Potential_ev	-5.8775
PM7_Electronigativity_ev	5.8775
PM7_Back_Donation_Energy_ev	-0.975125
PM7_Electrophilicity_ev	4.428279227022177
OPENEYE_Name	~{N}-[5-chloro-4-[(~{S})-(4-chlorophenyl)-cyano-methyl]-2-methyl-phenyl]-2-hydroxy-3,5-bis(trifluoromethyl)benzamide
SMILES	C(#N)C(c1ccc(cc1)Cl)c2cc(c(cc2Cl)NC(=O)c3cc(cc(c3O)C(F)(F)F)C(F)(F)F)C
Canonical_SMILES	N#C[C@H](c1cc(C)c(cc1Cl)NC(=O)c1cc(cc(c1O)C(F)(F)F)C(F)(F)F)c1ccc(cc1)Cl
InChI	1/C24H14Cl2F6N2O2/c1-11-6-15(17(10-33)12-2-4-14(25)5-3-12)19(26)9-20(11)34-22(36)16-7-13(23(27,28)29)8-18(21(16)35)24(30,31)32/h2-9,17,35H,1H3,(H,34,36)/f/h34H
InChI_3D	1S/C24H14Cl2F6N2O2/c1-11-6-15(17(10-33)12-2-4-14(25)5-3-12)19(26)9-20(11)34-22(36)16-7-13(23(27,28)29)8-18(21(16)35)24(30,31)32/h2-9,17,35H,1H3,(H,34,36)/t17-/m0/s1
AuxInfo	1/1/N:21,2,3,4,5,8,6,7,9,1,13,11,12,18,15,10,22,14,19,16,17,20,23,24,35,36,29,30,31,32,33,34,25,26,28,27/E:(2,3)(4,5)(27,28,29)(30,31,32)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCCCCCNNOOFFFFFFClClHHHHHHHHHHHHHH/rB:;;d2;s3;;;;;d6;s2d3;s6d7;d8;s7;s8;d9s13;s10d14;s4d5;s9d15;s10;s13;s1s11s15;s12;s14;t1;s16s20;d20;s17;s23;s23;s23;s24;s24;s24;s18;s19;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s21;s22;s26;s28;/rC:1,-1,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.0281,-7.0051,0;.8283,-8.514,0;-.872,-2.5,0;.8631,-3.5051,0;.8461,-6.5089,0;;-.0326,-8.0051,0;-.8721,-3.5001,0;1.7025,-8.0178,0;0,-2,0;-.0089,-4.0051,0;1.7158,-7.0128,0;0,2.0104,0;.872,-2.5,0;.8505,-5.5089,0;-1.7396,-3.9975,0;0,-1,0;-.9023,-8.4988,0;2.5633,-8.5267,0;2,-1,0;-.0133,-5.0051,0;1.7187,-5.0128,0;2.5855,-6.5191,0;-.4086,-9.3684,0;-1.3959,-7.6291,0;-1.7719,-8.9924,0;3.0722,-7.6659,0;2.0544,-9.3875,0;3.4242,-9.0356,0;0,3.0104,0;1.7395,-2.0026,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4597,-6.7526,0;.8239,-9.014,0;-1.3046,-2.2494,0;1.2946,-3.7577,0;-1.4908,-4.4313,0;-1.9883,-3.5638,0;-2.1733,-4.2462,0;-.5,-1,0;-.4475,-5.2532,0;2.5892,-6.0192,0;
Duplicates	CHEMBL101786_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101786_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101786_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101786_s0.sdf