CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194744_p7 (2537375)

Formula C₂₇H₃₁Cl₂N₄O₂

MW 514.47

InChIKey CQCUASGSQNFTOJ-LEGAZEKYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 68

Rotat_Bonds 12

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 2

XLogP3 0

XLogP 6.14

logP 5.6633

PSA 65.88

MR 147.454

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 97.76166

PM7_Total_Energy_ev -5598.2913

PM7_Electronic_Energy_ev -51407.01898

PM7_Dipole_Debye 25.57468

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.653

PM7_LUMO_Energy_ev -3.716

PM7_COSMO_Area_square_ang 527.34

PM7_COSMO_Volue_cubic_ang 614.3

PM7_Electron_Affinity_ev 3.716

PM7_Ionization_Energy_ev 10.653

PM7_Energy_Gap_ev 6.937

PM7_Global_Hardness_ev 3.4685

PM7_Global_Softness_ev 0.2883090673201672

PM7_Chemical_Potential_ev -7.1845

PM7_Electronigativity_ev 7.1845

PM7_Back_Donation_Energy_ev -0.867125

PM7_Electrophilicity_ev 7.4408303661525155

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

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

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

InChI 1/C27H30Cl2N4O2/c1-4-32(5-2)16-17-33(27(35)31-24-13-9-22(29)10-14-24)25-15-6-20(18-19(25)3)26(34)30-23-11-7-21(28)8-12-23/h6-15,18H,4-5,16-17H2,1-3H3,(H,30,34)(H,31,35)/p+1/fC27H31Cl2N4O2/h30-32H/q+1

InChI_3D 1S/C27H30Cl2N4O2/c1-4-32(5-2)16-17-33(27(35)31-24-13-9-22(29)10-14-24)25-15-6-20(18-19(25)3)26(34)30-23-11-7-21(28)8-12-23/h6-15,18H,4-5,16-17H2,1-3H3,(H,30,34)(H,31,35)/p+1

AuxInfo 1/1/N:22,23,21,24,25,1,7,8,9,10,3,4,5,6,2,27,26,11,13,12,17,18,14,15,16,19,20,34,35,28,29,31,30,32,33/E:(1,2)(4,5)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s4;d5;s6;;s1d11;s11;s3d4;s5d6;s2d13;s7d8;s9d10;s12;;s13;;;s22;s23;;s26;s14s19;s15s20;s16s20s26;s24s25s27;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;s26;s27;s27;s28;s29;s31;/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;3.5981,3.5283,0;4.3301,6.2604,0;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;3.1651,3.2783,0;4.0311,3.7783,0;3.8481,3.0953,0;4.0801,6.6934,0;4.5801,5.8274,0;4.7631,6.5104,0;2.6651,4.1444,0;3.5311,4.6444,0;3.2141,6.1934,0;3.7141,5.3274,0;.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 CHEMBL5194744_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194744_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194744_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194744_p7.sdf

Formula	C₂₇H₃₁Cl₂N₄O₂
MW	514.47
InChIKey	CQCUASGSQNFTOJ-LEGAZEKYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	68
Rotat_Bonds	12
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	2
XLogP3	0
XLogP	6.14
logP	5.6633
PSA	65.88
MR	147.454
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	97.76166
PM7_Total_Energy_ev	-5598.2913
PM7_Electronic_Energy_ev	-51407.01898
PM7_Dipole_Debye	25.57468
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.653
PM7_LUMO_Energy_ev	-3.716
PM7_COSMO_Area_square_ang	527.34
PM7_COSMO_Volue_cubic_ang	614.3
PM7_Electron_Affinity_ev	3.716
PM7_Ionization_Energy_ev	10.653
PM7_Energy_Gap_ev	6.937
PM7_Global_Hardness_ev	3.4685
PM7_Global_Softness_ev	0.2883090673201672
PM7_Chemical_Potential_ev	-7.1845
PM7_Electronigativity_ev	7.1845
PM7_Back_Donation_Energy_ev	-0.867125
PM7_Electrophilicity_ev	7.4408303661525155
OPENEYE_Name	2-[~{N},4-bis[(4-chlorophenyl)carbamoyl]-2-methyl-anilino]ethyl-diethyl-ammonium
SMILES	c1cc(c(cc1C(=O)Nc2ccc(cc2)Cl)C)N(C(=O)Nc3ccc(cc3)Cl)CC[NH+](CC)CC
Canonical_SMILES	CC[NH+](CCN(c1ccc(cc1C)C(=O)Nc1ccc(cc1)Cl)C(=O)Nc1ccc(cc1)Cl)CC
InChI	1/C27H30Cl2N4O2/c1-4-32(5-2)16-17-33(27(35)31-24-13-9-22(29)10-14-24)25-15-6-20(18-19(25)3)26(34)30-23-11-7-21(28)8-12-23/h6-15,18H,4-5,16-17H2,1-3H3,(H,30,34)(H,31,35)/p+1/fC27H31Cl2N4O2/h30-32H/q+1
InChI_3D	1S/C27H30Cl2N4O2/c1-4-32(5-2)16-17-33(27(35)31-24-13-9-22(29)10-14-24)25-15-6-20(18-19(25)3)26(34)30-23-11-7-21(28)8-12-23/h6-15,18H,4-5,16-17H2,1-3H3,(H,30,34)(H,31,35)/p+1
AuxInfo	1/1/N:22,23,21,24,25,1,7,8,9,10,3,4,5,6,2,27,26,11,13,12,17,18,14,15,16,19,20,34,35,28,29,31,30,32,33/E:(1,2)(4,5)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s4;d5;s6;;s1d11;s11;s3d4;s5d6;s2d13;s7d8;s9d10;s12;;s13;;;s22;s23;;s26;s14s19;s15s20;s16s20s26;s24s25s27;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;s26;s27;s27;s28;s29;s31;/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;3.5981,3.5283,0;4.3301,6.2604,0;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;3.1651,3.2783,0;4.0311,3.7783,0;3.8481,3.0953,0;4.0801,6.6934,0;4.5801,5.8274,0;4.7631,6.5104,0;2.6651,4.1444,0;3.5311,4.6444,0;3.2141,6.1934,0;3.7141,5.3274,0;.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	CHEMBL5194744_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194744_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194744_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194744_p7.sdf