CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193642_s0_p7 (2536154)

Formula C₂₄H₂₁Cl₂N₂O

MW 424.35

InChIKey TYRNPCNGCHBNAF-KZRHNNLKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.78

logP 5.1427

PSA 49.73

MR 121.399

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 177.56279

PM7_Total_Energy_ev -4425.64951

PM7_Electronic_Energy_ev -37556.5018

PM7_Dipole_Debye 5.80068

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.897

PM7_LUMO_Energy_ev -4.155

PM7_COSMO_Area_square_ang 423.18

PM7_COSMO_Volue_cubic_ang 491.28

PM7_Electron_Affinity_ev 4.155

PM7_Ionization_Energy_ev 11.897

PM7_Energy_Gap_ev 7.742

PM7_Global_Hardness_ev 3.871

PM7_Global_Softness_ev 0.25833118057349524

PM7_Chemical_Potential_ev -8.026

PM7_Electronigativity_ev 8.026

PM7_Back_Donation_Energy_ev -0.96775

PM7_Electrophilicity_ev 8.320417979850168

OPENEYE_Name [(~{R})-(2,4-dichlorophenyl)-(8-hydroxy-7-quinolyl)methyl]-(2-phenylethyl)ammonium

SMILES c1ccc(cc1)CC[NH2+]C(c2ccc3cccnc3c2O)c4ccc(cc4Cl)Cl

Canonical_SMILES Clc1ccc(c(c1)Cl)[C@@H](c1ccc2c(c1O)nccc2)[NH2+]CCc1ccccc1

InChI 1/C24H20Cl2N2O/c25-18-9-11-19(21(26)15-18)23(28-14-12-16-5-2-1-3-6-16)20-10-8-17-7-4-13-27-22(17)24(20)29/h1-11,13,15,23,28-29H,12,14H2/p+1/fC24H21Cl2N2O/h28H/q+1

InChI_3D 1S/C24H20Cl2N2O/c25-18-9-11-19(21(26)15-18)23(28-14-12-16-5-2-1-3-6-16)20-10-8-17-7-4-13-27-22(17)24(20)29/h1-11,13,15,23,28-29H,12,14H2/p+1/t23-/m0/s1

AuxInfo 1/1/N:1,2,3,4,7,8,5,6,11,9,10,22,13,23,12,15,14,20,17,16,21,18,24,19,28,29,25,26,27/E:(2,3)(5,6)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCCCCCNN+OClClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2;d3;d6;;d10;;s4;s5s6;d7s8;s9;s10;d14;d16s18;s11d12;s12d17;s15;s22;s16s17;d13s18;s23s24;s19;s20;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s23;s24;s26;s27;s26;/rC:-4.5079,-3.3346,0;-5.013,-2.4715,0;-3.5079,-3.3346,0;3.4805,-.0073,0;2.6039,-.5053,0;.8707,-.4993,0;-4.513,-1.5995,0;-3.0078,-2.4626,0;;-3.9038,2.2422,0;-4.7714,2.7396,0;-3.9126,4.2473,0;3.4848,1.0014,0;1.7371,0,0;-3.5079,-1.5906,0;0,1.0089,0;-3.0363,2.7499,0;1.7414,1.0089,0;.8707,1.5185,0;-4.7802,3.7396,0;-3.0363,3.7551,0;-3.0104,-.7231,0;-2.513,.1444,0;-1.5181,1.8794,0;2.6125,1.5125,0;-2.0156,1.0119,0;.8707,2.5185,0;-5.6499,4.2332,0;-2.1732,4.2602,0;-4.7566,-3.7684,0;-5.513,-2.4737,0;-3.2572,-3.7672,0;3.9121,-.2597,0;2.6011,-1.0053,0;.8712,-.9993,0;-4.7655,-1.168,0;-2.5078,-2.4626,0;-.4326,-.2506,0;-3.9016,1.7422,0;-5.2029,2.487,0;-3.9171,4.7473,0;3.9191,1.2491,0;-3.4442,-.4744,0;-2.5767,-.9718,0;-2.9467,.3931,0;-2.0792,-.1043,0;-1.2694,2.3132,0;-2.4493,1.2606,0;.4377,2.7685,0;-1.5818,.7632,0;

Duplicates CHEMBL5193642_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193642_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193642_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193642_s0_p7.sdf

Formula	C₂₄H₂₁Cl₂N₂O
MW	424.35
InChIKey	TYRNPCNGCHBNAF-KZRHNNLKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.78
logP	5.1427
PSA	49.73
MR	121.399
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	177.56279
PM7_Total_Energy_ev	-4425.64951
PM7_Electronic_Energy_ev	-37556.5018
PM7_Dipole_Debye	5.80068
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.897
PM7_LUMO_Energy_ev	-4.155
PM7_COSMO_Area_square_ang	423.18
PM7_COSMO_Volue_cubic_ang	491.28
PM7_Electron_Affinity_ev	4.155
PM7_Ionization_Energy_ev	11.897
PM7_Energy_Gap_ev	7.742
PM7_Global_Hardness_ev	3.871
PM7_Global_Softness_ev	0.25833118057349524
PM7_Chemical_Potential_ev	-8.026
PM7_Electronigativity_ev	8.026
PM7_Back_Donation_Energy_ev	-0.96775
PM7_Electrophilicity_ev	8.320417979850168
OPENEYE_Name	[(~{R})-(2,4-dichlorophenyl)-(8-hydroxy-7-quinolyl)methyl]-(2-phenylethyl)ammonium
SMILES	c1ccc(cc1)CC[NH2+]C(c2ccc3cccnc3c2O)c4ccc(cc4Cl)Cl
Canonical_SMILES	Clc1ccc(c(c1)Cl)[C@@H](c1ccc2c(c1O)nccc2)[NH2+]CCc1ccccc1
InChI	1/C24H20Cl2N2O/c25-18-9-11-19(21(26)15-18)23(28-14-12-16-5-2-1-3-6-16)20-10-8-17-7-4-13-27-22(17)24(20)29/h1-11,13,15,23,28-29H,12,14H2/p+1/fC24H21Cl2N2O/h28H/q+1
InChI_3D	1S/C24H20Cl2N2O/c25-18-9-11-19(21(26)15-18)23(28-14-12-16-5-2-1-3-6-16)20-10-8-17-7-4-13-27-22(17)24(20)29/h1-11,13,15,23,28-29H,12,14H2/p+1/t23-/m0/s1
AuxInfo	1/1/N:1,2,3,4,7,8,5,6,11,9,10,22,13,23,12,15,14,20,17,16,21,18,24,19,28,29,25,26,27/E:(2,3)(5,6)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCCCCCNN+OClClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2;d3;d6;;d10;;s4;s5s6;d7s8;s9;s10;d14;d16s18;s11d12;s12d17;s15;s22;s16s17;d13s18;s23s24;s19;s20;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s23;s24;s26;s27;s26;/rC:-4.5079,-3.3346,0;-5.013,-2.4715,0;-3.5079,-3.3346,0;3.4805,-.0073,0;2.6039,-.5053,0;.8707,-.4993,0;-4.513,-1.5995,0;-3.0078,-2.4626,0;;-3.9038,2.2422,0;-4.7714,2.7396,0;-3.9126,4.2473,0;3.4848,1.0014,0;1.7371,0,0;-3.5079,-1.5906,0;0,1.0089,0;-3.0363,2.7499,0;1.7414,1.0089,0;.8707,1.5185,0;-4.7802,3.7396,0;-3.0363,3.7551,0;-3.0104,-.7231,0;-2.513,.1444,0;-1.5181,1.8794,0;2.6125,1.5125,0;-2.0156,1.0119,0;.8707,2.5185,0;-5.6499,4.2332,0;-2.1732,4.2602,0;-4.7566,-3.7684,0;-5.513,-2.4737,0;-3.2572,-3.7672,0;3.9121,-.2597,0;2.6011,-1.0053,0;.8712,-.9993,0;-4.7655,-1.168,0;-2.5078,-2.4626,0;-.4326,-.2506,0;-3.9016,1.7422,0;-5.2029,2.487,0;-3.9171,4.7473,0;3.9191,1.2491,0;-3.4442,-.4744,0;-2.5767,-.9718,0;-2.9467,.3931,0;-2.0792,-.1043,0;-1.2694,2.3132,0;-2.4493,1.2606,0;.4377,2.7685,0;-1.5818,.7632,0;
Duplicates	CHEMBL5193642_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193642_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193642_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193642_s0_p7.sdf