CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103223_s0_p0 (3328)

Formula C₂₃H₂₂Cl₂N₂O

MW 413.35

InChIKey WHFIJZLIDVACTG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6

logP 6.3202

PSA 29.27

MR 117.644

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.16072

PM7_Total_Energy_ev -4321.33211

PM7_Electronic_Energy_ev -36796.41963

PM7_Dipole_Debye 6.10978

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.206

PM7_LUMO_Energy_ev -0.718

PM7_COSMO_Area_square_ang 400.7

PM7_COSMO_Volue_cubic_ang 478.72

PM7_Electron_Affinity_ev 0.718

PM7_Ionization_Energy_ev 9.206

PM7_Energy_Gap_ev 8.488

PM7_Global_Hardness_ev 4.244

PM7_Global_Softness_ev 0.235626767200754

PM7_Chemical_Potential_ev -4.962

PM7_Electronigativity_ev 4.962

PM7_Back_Donation_Energy_ev -1.061

PM7_Electrophilicity_ev 2.900735626767201

OPENEYE_Name 3-(4-chlorophenyl)-5-[(1~{R},2~{S},3~{R},5~{S},8~{S})-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]isoxazole

SMILES c1cc(ccc1c2cc(on2)C3C(CC4CCC3N4C)c5ccc(cc5)Cl)Cl

Canonical_SMILES Clc1ccc(cc1)[C@@H]1C[C@@H]2CC[C@H]([C@H]1c1onc(c1)c1ccc(cc1)Cl)N2C

InChI 1/C23H22Cl2N2O/c1-27-18-10-11-21(27)23(19(12-18)14-2-6-16(24)7-3-14)22-13-20(26-28-22)15-4-8-17(25)9-5-15/h2-9,13,18-19,21,23H,10-12H2,1H3

InChI_3D 1S/C23H22Cl2N2O/c1-27-18-10-11-21(27)23(19(12-18)14-2-6-16(24)7-3-14)22-13-20(26-28-22)15-4-8-17(25)9-5-15/h2-9,13,18-19,21,23H,10-12H2,1H3/t18-,19-,21+,23-/m0/s1

AuxInfo 1/0/N:23,3,4,1,2,7,8,5,6,16,17,18,9,11,10,13,12,21,19,14,22,15,20,28,27,24,25,26/E:(2,3)(4,5)(6,7)(8,9)/rA:50cCCCCCCCCCCCCCCCCCCCCCCCNNOClClHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;s1d2;s3d4;s5d6;s7d8;s9s10;d9;;s16;;s11s18;s15s19;s16s18;s17s20;;d14;s21s22s23;s15s24;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s23;s23;/rC:-2.3024,-3.8462,0;-3.5206,-2.6109,0;1.6152,.6213,0;1.3425,-1.0921,0;-3.0181,-4.552,0;-4.2363,-3.3167,0;2.6079,.4634,0;2.3352,-1.2501,0;-1.9962,-1.187,0;-2.5572,-2.8792,0;.9876,-.1572,0;-3.9887,-4.2908,0;2.973,-.4732,0;-1.8452,-2.1771,0;-1.1014,-.7406,0;-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;;-.8184,.9864,0;-1.6002,2.4331,0;-2.1336,1.3957,0;-2.0701,4.8241,0;-.8573,-2.3419,0;-1.9728,3.8288,0;-.3957,-1.4496,0;-4.7007,-4.993,0;3.9606,-.6303,0;-1.8201,-3.9783,0;-3.6459,-2.1268,0;1.4357,1.088,0;1.027,-1.48,0;-2.8906,-5.0355,0;-4.718,-3.1825,0;2.9217,.8526,0;2.5127,-1.7175,0;-2.44,-.9569,0;-3.7918,1.7539,0;-3.3682,2.1898,0;-3.6023,.2715,0;-4.1641,.8295,0;-.2115,2.19,0;.1488,1.6898,0;-.2476,-.4344,0;-1.2438,.7236,0;-1.2032,2.7371,0;-2.1118,.8962,0;-2.5677,4.7754,0;-1.5725,4.8727,0;-2.1187,5.3217,0;

Duplicates CHEMBL103223_s0_p0;CHEMBL512878_m2_p0;CHEMBL1187633_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103223_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103223_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103223_s0_p0.sdf

Formula	C₂₃H₂₂Cl₂N₂O
MW	413.35
InChIKey	WHFIJZLIDVACTG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6
logP	6.3202
PSA	29.27
MR	117.644
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.16072
PM7_Total_Energy_ev	-4321.33211
PM7_Electronic_Energy_ev	-36796.41963
PM7_Dipole_Debye	6.10978
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.206
PM7_LUMO_Energy_ev	-0.718
PM7_COSMO_Area_square_ang	400.7
PM7_COSMO_Volue_cubic_ang	478.72
PM7_Electron_Affinity_ev	0.718
PM7_Ionization_Energy_ev	9.206
PM7_Energy_Gap_ev	8.488
PM7_Global_Hardness_ev	4.244
PM7_Global_Softness_ev	0.235626767200754
PM7_Chemical_Potential_ev	-4.962
PM7_Electronigativity_ev	4.962
PM7_Back_Donation_Energy_ev	-1.061
PM7_Electrophilicity_ev	2.900735626767201
OPENEYE_Name	3-(4-chlorophenyl)-5-[(1~{R},2~{S},3~{R},5~{S},8~{S})-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]isoxazole
SMILES	c1cc(ccc1c2cc(on2)C3C(CC4CCC3N4C)c5ccc(cc5)Cl)Cl
Canonical_SMILES	Clc1ccc(cc1)[C@@H]1C[C@@H]2CC[C@H]([C@H]1c1onc(c1)c1ccc(cc1)Cl)N2C
InChI	1/C23H22Cl2N2O/c1-27-18-10-11-21(27)23(19(12-18)14-2-6-16(24)7-3-14)22-13-20(26-28-22)15-4-8-17(25)9-5-15/h2-9,13,18-19,21,23H,10-12H2,1H3
InChI_3D	1S/C23H22Cl2N2O/c1-27-18-10-11-21(27)23(19(12-18)14-2-6-16(24)7-3-14)22-13-20(26-28-22)15-4-8-17(25)9-5-15/h2-9,13,18-19,21,23H,10-12H2,1H3/t18-,19-,21+,23-/m0/s1
AuxInfo	1/0/N:23,3,4,1,2,7,8,5,6,16,17,18,9,11,10,13,12,21,19,14,22,15,20,28,27,24,25,26/E:(2,3)(4,5)(6,7)(8,9)/rA:50cCCCCCCCCCCCCCCCCCCCCCCCNNOClClHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;s1d2;s3d4;s5d6;s7d8;s9s10;d9;;s16;;s11s18;s15s19;s16s18;s17s20;;d14;s21s22s23;s15s24;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s23;s23;/rC:-2.3024,-3.8462,0;-3.5206,-2.6109,0;1.6152,.6213,0;1.3425,-1.0921,0;-3.0181,-4.552,0;-4.2363,-3.3167,0;2.6079,.4634,0;2.3352,-1.2501,0;-1.9962,-1.187,0;-2.5572,-2.8792,0;.9876,-.1572,0;-3.9887,-4.2908,0;2.973,-.4732,0;-1.8452,-2.1771,0;-1.1014,-.7406,0;-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;;-.8184,.9864,0;-1.6002,2.4331,0;-2.1336,1.3957,0;-2.0701,4.8241,0;-.8573,-2.3419,0;-1.9728,3.8288,0;-.3957,-1.4496,0;-4.7007,-4.993,0;3.9606,-.6303,0;-1.8201,-3.9783,0;-3.6459,-2.1268,0;1.4357,1.088,0;1.027,-1.48,0;-2.8906,-5.0355,0;-4.718,-3.1825,0;2.9217,.8526,0;2.5127,-1.7175,0;-2.44,-.9569,0;-3.7918,1.7539,0;-3.3682,2.1898,0;-3.6023,.2715,0;-4.1641,.8295,0;-.2115,2.19,0;.1488,1.6898,0;-.2476,-.4344,0;-1.2438,.7236,0;-1.2032,2.7371,0;-2.1118,.8962,0;-2.5677,4.7754,0;-1.5725,4.8727,0;-2.1187,5.3217,0;
Duplicates	CHEMBL103223_s0_p0;CHEMBL512878_m2_p0;CHEMBL1187633_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103223_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103223_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103223_s0_p0.sdf