CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193642_s0_p0 (2536153)

Formula C₂₄H₂₀Cl₂N₂O

MW 423.34

InChIKey TYRNPCNGCHBNAF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.12

logP 6.5598

PSA 45.15

MR 120.142

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 40.56439

PM7_Total_Energy_ev -4418.27912

PM7_Electronic_Energy_ev -37041.80635

PM7_Dipole_Debye 3.12085

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.834

PM7_LUMO_Energy_ev -1.178

PM7_COSMO_Area_square_ang 423.81

PM7_COSMO_Volue_cubic_ang 489.04

PM7_Electron_Affinity_ev 1.178

PM7_Ionization_Energy_ev 8.834

PM7_Energy_Gap_ev 7.656

PM7_Global_Hardness_ev 3.828

PM7_Global_Softness_ev 0.2612330198537095

PM7_Chemical_Potential_ev -5.006

PM7_Electronigativity_ev 5.006

PM7_Back_Donation_Energy_ev -0.957

PM7_Electrophilicity_ev 3.2732544409613373

OPENEYE_Name 7-[(~{R})-(2,4-dichlorophenyl)-(2-phenylethylamino)methyl]quinolin-8-ol

SMILES c1ccc(cc1)CCNC(c2ccc3cccnc3c2O)c4ccc(cc4Cl)Cl

Canonical_SMILES Clc1ccc(c(c1)Cl)[C@@H](c1ccc2c(c1O)nccc2)NCCc1ccccc1

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

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/t23-/m0/s1

AuxInfo 1/0/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)/rA:49cCCCCCCCCCCCCCCCCCCCCCCCCNNOClClHHHHHHHHHHHHHHHHHHHH/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;/rC:-2.4005,7.3872,0;-1.5315,6.8923,0;-3.2665,6.8871,0;3.4805,-.0073,0;2.6039,-.5053,0;.8707,-.4993,0;-1.5285,5.8871,0;-3.2635,5.882,0;;-1.8809,-.5063,0;-2.3783,-1.3738,0;-3.886,-.5151,0;3.4848,1.0014,0;1.7371,0,0;-2.3945,5.3768,0;0,1.0089,0;-2.3886,.3613,0;1.7414,1.0089,0;.8707,1.5185,0;-3.3783,-1.3826,0;-3.3938,.3613,0;-2.3916,4.3768,0;-2.3886,3.3768,0;-1.5181,1.8794,0;2.6125,1.5125,0;-2.3856,2.3768,0;.8707,2.5185,0;-3.8719,-2.2523,0;-3.8989,1.2243,0;-2.402,7.8872,0;-1.0996,7.1442,0;-3.6999,7.1365,0;3.9121,-.2597,0;2.6011,-1.0053,0;.8712,-.9993,0;-1.094,5.6397,0;-3.6965,5.6319,0;-.4326,-.2506,0;-1.3809,-.504,0;-2.1257,-1.8053,0;-4.386,-.5195,0;3.9191,1.2491,0;-1.8916,4.3783,0;-2.8916,4.3753,0;-1.8886,3.3783,0;-2.8886,3.3754,0;-1.2694,2.3132,0;-2.8179,2.1256,0;.4377,2.7685,0;

Duplicates CHEMBL5193642_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193642_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193642_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193642_s0_p0.sdf

Formula	C₂₄H₂₀Cl₂N₂O
MW	423.34
InChIKey	TYRNPCNGCHBNAF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.12
logP	6.5598
PSA	45.15
MR	120.142
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	40.56439
PM7_Total_Energy_ev	-4418.27912
PM7_Electronic_Energy_ev	-37041.80635
PM7_Dipole_Debye	3.12085
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.834
PM7_LUMO_Energy_ev	-1.178
PM7_COSMO_Area_square_ang	423.81
PM7_COSMO_Volue_cubic_ang	489.04
PM7_Electron_Affinity_ev	1.178
PM7_Ionization_Energy_ev	8.834
PM7_Energy_Gap_ev	7.656
PM7_Global_Hardness_ev	3.828
PM7_Global_Softness_ev	0.2612330198537095
PM7_Chemical_Potential_ev	-5.006
PM7_Electronigativity_ev	5.006
PM7_Back_Donation_Energy_ev	-0.957
PM7_Electrophilicity_ev	3.2732544409613373
OPENEYE_Name	7-[(~{R})-(2,4-dichlorophenyl)-(2-phenylethylamino)methyl]quinolin-8-ol
SMILES	c1ccc(cc1)CCNC(c2ccc3cccnc3c2O)c4ccc(cc4Cl)Cl
Canonical_SMILES	Clc1ccc(c(c1)Cl)[C@@H](c1ccc2c(c1O)nccc2)NCCc1ccccc1
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
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/t23-/m0/s1
AuxInfo	1/0/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)/rA:49cCCCCCCCCCCCCCCCCCCCCCCCCNNOClClHHHHHHHHHHHHHHHHHHHH/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;/rC:-2.4005,7.3872,0;-1.5315,6.8923,0;-3.2665,6.8871,0;3.4805,-.0073,0;2.6039,-.5053,0;.8707,-.4993,0;-1.5285,5.8871,0;-3.2635,5.882,0;;-1.8809,-.5063,0;-2.3783,-1.3738,0;-3.886,-.5151,0;3.4848,1.0014,0;1.7371,0,0;-2.3945,5.3768,0;0,1.0089,0;-2.3886,.3613,0;1.7414,1.0089,0;.8707,1.5185,0;-3.3783,-1.3826,0;-3.3938,.3613,0;-2.3916,4.3768,0;-2.3886,3.3768,0;-1.5181,1.8794,0;2.6125,1.5125,0;-2.3856,2.3768,0;.8707,2.5185,0;-3.8719,-2.2523,0;-3.8989,1.2243,0;-2.402,7.8872,0;-1.0996,7.1442,0;-3.6999,7.1365,0;3.9121,-.2597,0;2.6011,-1.0053,0;.8712,-.9993,0;-1.094,5.6397,0;-3.6965,5.6319,0;-.4326,-.2506,0;-1.3809,-.504,0;-2.1257,-1.8053,0;-4.386,-.5195,0;3.9191,1.2491,0;-1.8916,4.3783,0;-2.8916,4.3753,0;-1.8886,3.3783,0;-2.8886,3.3754,0;-1.2694,2.3132,0;-2.8179,2.1256,0;.4377,2.7685,0;
Duplicates	CHEMBL5193642_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193642_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193642_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193642_s0_p0.sdf