CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190331_s0 (2532537)

Formula C₃₂H₂₈Cl₄N₂O

MW 598.4

InChIKey MUHUMAPTZQVFJO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 2

XLogP3 0

XLogP 10.09

logP 10.4382

PSA 41.13

MR 165.323

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.8221

PM7_Total_Energy_ev -6043.30515

PM7_Electronic_Energy_ev -63491.41158

PM7_Dipole_Debye 3.37867

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.224

PM7_LUMO_Energy_ev -0.619

PM7_COSMO_Area_square_ang 503.76

PM7_COSMO_Volue_cubic_ang 682.05

PM7_Electron_Affinity_ev 0.619

PM7_Ionization_Energy_ev 8.224

PM7_Energy_Gap_ev 7.605

PM7_Global_Hardness_ev 3.8025

PM7_Global_Softness_ev 0.26298487836949375

PM7_Chemical_Potential_ev -4.4215

PM7_Electronigativity_ev 4.4215

PM7_Back_Donation_Energy_ev -0.950625

PM7_Electrophilicity_ev 2.5706327744904667

OPENEYE_Name (2~{R},6~{S})-2-[(~{R})-anilino-(2,6-dichlorophenyl)methyl]-6-[(~{S})-anilino-(2,6-dichlorophenyl)methyl]cyclohexanone

SMILES c1ccc(cc1)NC(c2c(cccc2Cl)Cl)C3C(=O)C(CCC3)C(c4c(cccc4Cl)Cl)Nc5ccccc5

Canonical_SMILES O=C1[C@H](CCC[C@H]1[C@@H](c1c(Cl)cccc1Cl)Nc1ccccc1)[C@H](c1c(Cl)cccc1Cl)Nc1ccccc1

InChI 1/C32H28Cl4N2O/c33-24-16-8-17-25(34)28(24)30(37-20-10-3-1-4-11-20)22-14-7-15-23(32(22)39)31(38-21-12-5-2-6-13-21)29-26(35)18-9-19-27(29)36/h1-6,8-13,16-19,22-23,30-31,37-38H,7,14-15H2

InChI_3D 1S/C32H28Cl4N2O/c33-24-16-8-17-25(34)28(24)30(37-20-10-3-1-4-11-20)22-14-7-15-23(32(22)39)31(38-21-12-5-2-6-13-21)29-26(35)18-9-19-27(29)36/h1-6,8-13,16-19,22-23,30-31,37-38H,7,14-15H2/t22-,23+,30-,31+

AuxInfo 1/0/N:1,2,3,4,5,6,26,7,8,9,10,11,12,27,28,13,14,15,16,19,20,29,30,21,22,23,24,17,18,31,32,25,36,37,38,39,33,34,35/E:(1,2)(3,4,5,6)(8,9)(10,11,12,13)(14,15)(16,17,18,19)(20,21)(22,23)(24,25,26,27)(28,29)(30,31)(33,34,35,36)(37,38)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOClClClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;s5;d6;d7;s7;d8;s8;;;d9s10;d11s12;s13d17;d14s17;s15d18;d16s18;;;s26;s26;s25s27;s25s28;s17s29;s18s30;s19s31;s20s32;d25;s21;s22;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s33;s34;/rC:;-6.8844,3.452,0;-.8675,.4975,0;.8675,.4975,0;-5.8843,3.455,0;-7.392,4.3136,0;1.0193,6.758,0;-4.0366,10.4807,0;-.8675,1.5027,0;.8675,1.5027,0;-5.3869,4.3285,0;-6.8945,5.1871,0;1.5142,5.889,0;.0141,6.7609,0;-3.1706,9.9807,0;-4.9057,9.9755,0;.009,5.0259,0;-4.0338,8.4755,0;0,2.0104,0;-5.8895,5.199,0;1.0142,5.023,0;-.4962,5.8949,0;-3.1647,8.9807,0;-4.9086,8.9704,0;-3.0246,5.1579,0;-3.7085,3.2674,0;-2.7235,3.4401,0;-4.355,4.0303,0;-2.3816,4.3854,0;-4.0131,4.9756,0;-.866,3.5104,0;-4.0234,6.7256,0;0,3.0104,0;-5.0234,6.7197,0;-2.6845,6.0983,0;1.5129,4.1562,0;-1.4962,5.8979,0;-2.2965,8.4845,0;-5.7732,8.4678,0;0,-.5,0;-7.1318,3.0175,0;-1.3001,.2469,0;1.3001,.2469,0;-5.6324,3.0231,0;-7.892,4.31,0;1.2712,7.1899,0;-4.0374,10.9807,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.8869,4.33,0;-7.1483,5.6179,0;2.0142,5.8875,0;-.2333,7.1954,0;-2.7383,10.232,0;-5.3387,10.2255,0;-4.1408,3.0161,0;-3.537,2.7977,0;-2.7235,2.9401,0;-2.231,3.3538,0;-4.7888,4.2791,0;-4.6749,3.6461,0;-2.0594,4.7678,0;-4.5058,5.0605,0;-1.116,3.0774,0;-3.5234,6.7285,0;.433,3.2604,0;-5.276,7.1512,0;

Duplicates CHEMBL5190331_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190331_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190331_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190331_s0.sdf

Formula	C₃₂H₂₈Cl₄N₂O
MW	598.4
InChIKey	MUHUMAPTZQVFJO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	2
XLogP3	0
XLogP	10.09
logP	10.4382
PSA	41.13
MR	165.323
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.8221
PM7_Total_Energy_ev	-6043.30515
PM7_Electronic_Energy_ev	-63491.41158
PM7_Dipole_Debye	3.37867
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.224
PM7_LUMO_Energy_ev	-0.619
PM7_COSMO_Area_square_ang	503.76
PM7_COSMO_Volue_cubic_ang	682.05
PM7_Electron_Affinity_ev	0.619
PM7_Ionization_Energy_ev	8.224
PM7_Energy_Gap_ev	7.605
PM7_Global_Hardness_ev	3.8025
PM7_Global_Softness_ev	0.26298487836949375
PM7_Chemical_Potential_ev	-4.4215
PM7_Electronigativity_ev	4.4215
PM7_Back_Donation_Energy_ev	-0.950625
PM7_Electrophilicity_ev	2.5706327744904667
OPENEYE_Name	(2~{R},6~{S})-2-[(~{R})-anilino-(2,6-dichlorophenyl)methyl]-6-[(~{S})-anilino-(2,6-dichlorophenyl)methyl]cyclohexanone
SMILES	c1ccc(cc1)NC(c2c(cccc2Cl)Cl)C3C(=O)C(CCC3)C(c4c(cccc4Cl)Cl)Nc5ccccc5
Canonical_SMILES	O=C1[C@H](CCC[C@H]1[C@@H](c1c(Cl)cccc1Cl)Nc1ccccc1)[C@H](c1c(Cl)cccc1Cl)Nc1ccccc1
InChI	1/C32H28Cl4N2O/c33-24-16-8-17-25(34)28(24)30(37-20-10-3-1-4-11-20)22-14-7-15-23(32(22)39)31(38-21-12-5-2-6-13-21)29-26(35)18-9-19-27(29)36/h1-6,8-13,16-19,22-23,30-31,37-38H,7,14-15H2
InChI_3D	1S/C32H28Cl4N2O/c33-24-16-8-17-25(34)28(24)30(37-20-10-3-1-4-11-20)22-14-7-15-23(32(22)39)31(38-21-12-5-2-6-13-21)29-26(35)18-9-19-27(29)36/h1-6,8-13,16-19,22-23,30-31,37-38H,7,14-15H2/t22-,23+,30-,31+
AuxInfo	1/0/N:1,2,3,4,5,6,26,7,8,9,10,11,12,27,28,13,14,15,16,19,20,29,30,21,22,23,24,17,18,31,32,25,36,37,38,39,33,34,35/E:(1,2)(3,4,5,6)(8,9)(10,11,12,13)(14,15)(16,17,18,19)(20,21)(22,23)(24,25,26,27)(28,29)(30,31)(33,34,35,36)(37,38)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOClClClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;s5;d6;d7;s7;d8;s8;;;d9s10;d11s12;s13d17;d14s17;s15d18;d16s18;;;s26;s26;s25s27;s25s28;s17s29;s18s30;s19s31;s20s32;d25;s21;s22;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s33;s34;/rC:;-6.8844,3.452,0;-.8675,.4975,0;.8675,.4975,0;-5.8843,3.455,0;-7.392,4.3136,0;1.0193,6.758,0;-4.0366,10.4807,0;-.8675,1.5027,0;.8675,1.5027,0;-5.3869,4.3285,0;-6.8945,5.1871,0;1.5142,5.889,0;.0141,6.7609,0;-3.1706,9.9807,0;-4.9057,9.9755,0;.009,5.0259,0;-4.0338,8.4755,0;0,2.0104,0;-5.8895,5.199,0;1.0142,5.023,0;-.4962,5.8949,0;-3.1647,8.9807,0;-4.9086,8.9704,0;-3.0246,5.1579,0;-3.7085,3.2674,0;-2.7235,3.4401,0;-4.355,4.0303,0;-2.3816,4.3854,0;-4.0131,4.9756,0;-.866,3.5104,0;-4.0234,6.7256,0;0,3.0104,0;-5.0234,6.7197,0;-2.6845,6.0983,0;1.5129,4.1562,0;-1.4962,5.8979,0;-2.2965,8.4845,0;-5.7732,8.4678,0;0,-.5,0;-7.1318,3.0175,0;-1.3001,.2469,0;1.3001,.2469,0;-5.6324,3.0231,0;-7.892,4.31,0;1.2712,7.1899,0;-4.0374,10.9807,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.8869,4.33,0;-7.1483,5.6179,0;2.0142,5.8875,0;-.2333,7.1954,0;-2.7383,10.232,0;-5.3387,10.2255,0;-4.1408,3.0161,0;-3.537,2.7977,0;-2.7235,2.9401,0;-2.231,3.3538,0;-4.7888,4.2791,0;-4.6749,3.6461,0;-2.0594,4.7678,0;-4.5058,5.0605,0;-1.116,3.0774,0;-3.5234,6.7285,0;.433,3.2604,0;-5.276,7.1512,0;
Duplicates	CHEMBL5190331_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190331_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190331_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190331_s0.sdf