CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194621_p7 (2537250)

Formula C₂₅H₂₇Cl₂N₄O₂

MW 486.42

InChIKey YVBZZEQHOUFOPJ-RWZOMKJJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.34

logP 4.8831

PSA 65.88

MR 137.84

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 114.9754

PM7_Total_Energy_ev -5298.09262

PM7_Electronic_Energy_ev -46501.22914

PM7_Dipole_Debye 26.77266

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.665

PM7_LUMO_Energy_ev -3.945

PM7_COSMO_Area_square_ang 491.43

PM7_COSMO_Volue_cubic_ang 569.1

PM7_Electron_Affinity_ev 3.945

PM7_Ionization_Energy_ev 10.665

PM7_Energy_Gap_ev 6.72

PM7_Global_Hardness_ev 3.36

PM7_Global_Softness_ev 0.2976190476190476

PM7_Chemical_Potential_ev -7.305

PM7_Electronigativity_ev 7.305

PM7_Back_Donation_Energy_ev -0.84

PM7_Electrophilicity_ev 7.940926339285714

OPENEYE_Name 2-[~{N},4-bis[(4-chlorophenyl)carbamoyl]-2-methyl-anilino]ethyl-dimethyl-ammonium

SMILES c1cc(c(cc1C(=O)Nc2ccc(cc2)Cl)C)N(C(=O)Nc3ccc(cc3)Cl)CC[NH+](C)C

Canonical_SMILES C[NH+](CCN(c1ccc(cc1C)C(=O)Nc1ccc(cc1)Cl)C(=O)Nc1ccc(cc1)Cl)C

InChI 1/C25H26Cl2N4O2/c1-17-16-18(24(32)28-21-9-5-19(26)6-10-21)4-13-23(17)31(15-14-30(2)3)25(33)29-22-11-7-20(27)8-12-22/h4-13,16H,14-15H2,1-3H3,(H,28,32)(H,29,33)/p+1/fC25H27Cl2N4O2/h28-30H/q+1

InChI_3D 1S/C25H26Cl2N4O2/c1-17-16-18(24(32)28-21-9-5-19(26)6-10-21)4-13-23(17)31(15-14-30(2)3)25(33)29-22-11-7-20(27)8-12-22/h4-13,16H,14-15H2,1-3H3,(H,28,32)(H,29,33)/p+1

AuxInfo 1/1/N:21,22,23,1,7,8,9,10,3,4,5,6,2,25,24,11,13,12,17,18,14,15,16,19,20,32,33,26,27,29,28,30,31/E:(2,3)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOClClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s4;d5;s6;;s1d11;s11;s3d4;s5d6;s2d13;s7d8;s9d10;s12;;s13;;;;s24;s14s19;s15s20;s16s20s24;s22s23s25;d19;d20;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s27;s29;/rC:-.8675,.4975,0;-.8675,1.5027,0;1.7335,-2.9975,0;-.0015,-2.9975,0;-2.5966,5.2579,0;-1.7291,6.7604,0;1.7335,-4.0027,0;-.0015,-4.0027,0;-3.4672,5.7605,0;-2.5997,7.263,0;.8675,.4975,0;;.8675,1.5027,0;.866,-2.5,0;-1.7321,5.7604,0;0,2.0104,0;.866,-4.5104,0;-3.4731,6.7656,0;0,-1,0;-.866,4.2604,0;1.735,2.0001,0;3.0981,4.3944,0;3.4641,5.7604,0;.866,4.2604,0;1.7321,4.7604,0;.866,-1.5,0;-.866,5.2604,0;0,3.7604,0;2.5981,5.2604,0;-.866,-1.5,0;-1.7321,3.7604,0;.866,-5.5104,0;-4.3391,7.2656,0;-1.3001,.2469,0;-1.3012,1.7514,0;2.1662,-2.7469,0;-.4341,-2.7469,0;-2.5959,4.7579,0;-1.2958,7.0098,0;2.1673,-4.2514,0;-.4352,-4.2514,0;-3.8995,5.5092,0;-2.5982,7.763,0;1.3001,.2469,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;3.5311,4.6444,0;2.6651,4.1444,0;3.3481,3.9614,0;3.7141,5.3274,0;3.8971,6.0104,0;3.2141,6.1934,0;.616,4.6934,0;1.116,3.8274,0;1.9821,4.3274,0;1.4821,5.1934,0;1.299,-1.25,0;-.433,5.5104,0;2.3481,5.6934,0;

Duplicates CHEMBL5194621_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194621_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194621_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194621_p7.sdf

Formula	C₂₅H₂₇Cl₂N₄O₂
MW	486.42
InChIKey	YVBZZEQHOUFOPJ-RWZOMKJJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.34
logP	4.8831
PSA	65.88
MR	137.84
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	114.9754
PM7_Total_Energy_ev	-5298.09262
PM7_Electronic_Energy_ev	-46501.22914
PM7_Dipole_Debye	26.77266
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.665
PM7_LUMO_Energy_ev	-3.945
PM7_COSMO_Area_square_ang	491.43
PM7_COSMO_Volue_cubic_ang	569.1
PM7_Electron_Affinity_ev	3.945
PM7_Ionization_Energy_ev	10.665
PM7_Energy_Gap_ev	6.72
PM7_Global_Hardness_ev	3.36
PM7_Global_Softness_ev	0.2976190476190476
PM7_Chemical_Potential_ev	-7.305
PM7_Electronigativity_ev	7.305
PM7_Back_Donation_Energy_ev	-0.84
PM7_Electrophilicity_ev	7.940926339285714
OPENEYE_Name	2-[~{N},4-bis[(4-chlorophenyl)carbamoyl]-2-methyl-anilino]ethyl-dimethyl-ammonium
SMILES	c1cc(c(cc1C(=O)Nc2ccc(cc2)Cl)C)N(C(=O)Nc3ccc(cc3)Cl)CC[NH+](C)C
Canonical_SMILES	C[NH+](CCN(c1ccc(cc1C)C(=O)Nc1ccc(cc1)Cl)C(=O)Nc1ccc(cc1)Cl)C
InChI	1/C25H26Cl2N4O2/c1-17-16-18(24(32)28-21-9-5-19(26)6-10-21)4-13-23(17)31(15-14-30(2)3)25(33)29-22-11-7-20(27)8-12-22/h4-13,16H,14-15H2,1-3H3,(H,28,32)(H,29,33)/p+1/fC25H27Cl2N4O2/h28-30H/q+1
InChI_3D	1S/C25H26Cl2N4O2/c1-17-16-18(24(32)28-21-9-5-19(26)6-10-21)4-13-23(17)31(15-14-30(2)3)25(33)29-22-11-7-20(27)8-12-22/h4-13,16H,14-15H2,1-3H3,(H,28,32)(H,29,33)/p+1
AuxInfo	1/1/N:21,22,23,1,7,8,9,10,3,4,5,6,2,25,24,11,13,12,17,18,14,15,16,19,20,32,33,26,27,29,28,30,31/E:(2,3)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOClClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s4;d5;s6;;s1d11;s11;s3d4;s5d6;s2d13;s7d8;s9d10;s12;;s13;;;;s24;s14s19;s15s20;s16s20s24;s22s23s25;d19;d20;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s27;s29;/rC:-.8675,.4975,0;-.8675,1.5027,0;1.7335,-2.9975,0;-.0015,-2.9975,0;-2.5966,5.2579,0;-1.7291,6.7604,0;1.7335,-4.0027,0;-.0015,-4.0027,0;-3.4672,5.7605,0;-2.5997,7.263,0;.8675,.4975,0;;.8675,1.5027,0;.866,-2.5,0;-1.7321,5.7604,0;0,2.0104,0;.866,-4.5104,0;-3.4731,6.7656,0;0,-1,0;-.866,4.2604,0;1.735,2.0001,0;3.0981,4.3944,0;3.4641,5.7604,0;.866,4.2604,0;1.7321,4.7604,0;.866,-1.5,0;-.866,5.2604,0;0,3.7604,0;2.5981,5.2604,0;-.866,-1.5,0;-1.7321,3.7604,0;.866,-5.5104,0;-4.3391,7.2656,0;-1.3001,.2469,0;-1.3012,1.7514,0;2.1662,-2.7469,0;-.4341,-2.7469,0;-2.5959,4.7579,0;-1.2958,7.0098,0;2.1673,-4.2514,0;-.4352,-4.2514,0;-3.8995,5.5092,0;-2.5982,7.763,0;1.3001,.2469,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;3.5311,4.6444,0;2.6651,4.1444,0;3.3481,3.9614,0;3.7141,5.3274,0;3.8971,6.0104,0;3.2141,6.1934,0;.616,4.6934,0;1.116,3.8274,0;1.9821,4.3274,0;1.4821,5.1934,0;1.299,-1.25,0;-.433,5.5104,0;2.3481,5.6934,0;
Duplicates	CHEMBL5194621_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194621_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194621_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194621_p7.sdf