CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194611_s0_p7 (2537232)

Formula C₂₅H₂₃Cl₂N₂O

MW 438.38

InChIKey KYQHVRQVIXCUQJ-PXOHBPABNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 56

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 6.08

logP 5.4511

PSA 49.73

MR 126.365

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 166.83615

PM7_Total_Energy_ev -4575.84667

PM7_Electronic_Energy_ev -39708.07897

PM7_Dipole_Debye 5.85044

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.776

PM7_LUMO_Energy_ev -4.034

PM7_COSMO_Area_square_ang 440.89

PM7_COSMO_Volue_cubic_ang 510.88

PM7_Electron_Affinity_ev 4.034

PM7_Ionization_Energy_ev 11.776

PM7_Energy_Gap_ev 7.742

PM7_Global_Hardness_ev 3.871

PM7_Global_Softness_ev 0.25833118057349524

PM7_Chemical_Potential_ev -7.905

PM7_Electronigativity_ev 7.905

PM7_Back_Donation_Energy_ev -0.96775

PM7_Electrophilicity_ev 8.071431800568329

OPENEYE_Name [(~{R})-(2,4-dichlorophenyl)-(8-hydroxy-3-methyl-7-quinolyl)methyl]-(2-phenylethyl)ammonium

SMILES c1ccc(cc1)CC[NH2+]C(c2ccc3cc(cnc3c2O)C)c4ccc(cc4Cl)Cl

Canonical_SMILES Clc1ccc(c(c1)Cl)[C@@H](c1ccc2c(c1O)ncc(c2)C)[NH2+]CCc1ccccc1

InChI 1/C25H22Cl2N2O/c1-16-13-18-7-9-21(25(30)23(18)29-15-16)24(20-10-8-19(26)14-22(20)27)28-12-11-17-5-3-2-4-6-17/h2-10,13-15,24,28,30H,11-12H2,1H3/p+1/fC25H23Cl2N2O/h28H/q+1

InChI_3D 1S/C25H22Cl2N2O/c1-16-13-18-7-9-21(25(30)23(18)29-15-16)24(20-10-8-19(26)14-22(20)27)28-12-11-17-5-3-2-4-6-17/h2-10,13-15,24,28,30H,11-12H2,1H3/p+1/t24-/m0/s1

AuxInfo 1/1/N:22,1,2,3,5,6,4,9,7,8,23,24,10,11,12,17,14,13,20,16,15,21,18,25,19,29,30,27,26,28/E:(3,4)(5,6)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCCNN+OClClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;d8;;;;s4d10;d5s6;s7;s8;s10d12;s13;d15s18;s9d11;s11d16;s17;s14;s23;s15s16;s12d18;s24s25;s19;s20;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s22;s23;s23;s24;s24;s25;s27;s28;s27;/rC:-4.5079,-3.3346,0;-5.013,-2.4715,0;-3.5079,-3.3346,0;.8707,-.4993,0;-4.513,-1.5995,0;-3.0078,-2.4626,0;;-3.9038,2.2422,0;-4.7714,2.7396,0;2.6039,-.5053,0;-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;3.4805,-.0073,0;1.7414,1.0089,0;.8707,1.5185,0;-4.7802,3.7396,0;-3.0363,3.7551,0;4.3437,-.5122,0;-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;.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;2.6011,-1.0053,0;-3.9171,4.7473,0;3.9191,1.2491,0;4.5961,-.0806,0;4.0913,-.9438,0;4.7753,-.7646,0;-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 CHEMBL5194611_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194611_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194611_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194611_s0_p7.sdf

Formula	C₂₅H₂₃Cl₂N₂O
MW	438.38
InChIKey	KYQHVRQVIXCUQJ-PXOHBPABNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	56
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	6.08
logP	5.4511
PSA	49.73
MR	126.365
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	166.83615
PM7_Total_Energy_ev	-4575.84667
PM7_Electronic_Energy_ev	-39708.07897
PM7_Dipole_Debye	5.85044
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.776
PM7_LUMO_Energy_ev	-4.034
PM7_COSMO_Area_square_ang	440.89
PM7_COSMO_Volue_cubic_ang	510.88
PM7_Electron_Affinity_ev	4.034
PM7_Ionization_Energy_ev	11.776
PM7_Energy_Gap_ev	7.742
PM7_Global_Hardness_ev	3.871
PM7_Global_Softness_ev	0.25833118057349524
PM7_Chemical_Potential_ev	-7.905
PM7_Electronigativity_ev	7.905
PM7_Back_Donation_Energy_ev	-0.96775
PM7_Electrophilicity_ev	8.071431800568329
OPENEYE_Name	[(~{R})-(2,4-dichlorophenyl)-(8-hydroxy-3-methyl-7-quinolyl)methyl]-(2-phenylethyl)ammonium
SMILES	c1ccc(cc1)CC[NH2+]C(c2ccc3cc(cnc3c2O)C)c4ccc(cc4Cl)Cl
Canonical_SMILES	Clc1ccc(c(c1)Cl)[C@@H](c1ccc2c(c1O)ncc(c2)C)[NH2+]CCc1ccccc1
InChI	1/C25H22Cl2N2O/c1-16-13-18-7-9-21(25(30)23(18)29-15-16)24(20-10-8-19(26)14-22(20)27)28-12-11-17-5-3-2-4-6-17/h2-10,13-15,24,28,30H,11-12H2,1H3/p+1/fC25H23Cl2N2O/h28H/q+1
InChI_3D	1S/C25H22Cl2N2O/c1-16-13-18-7-9-21(25(30)23(18)29-15-16)24(20-10-8-19(26)14-22(20)27)28-12-11-17-5-3-2-4-6-17/h2-10,13-15,24,28,30H,11-12H2,1H3/p+1/t24-/m0/s1
AuxInfo	1/1/N:22,1,2,3,5,6,4,9,7,8,23,24,10,11,12,17,14,13,20,16,15,21,18,25,19,29,30,27,26,28/E:(3,4)(5,6)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCCNN+OClClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;d8;;;;s4d10;d5s6;s7;s8;s10d12;s13;d15s18;s9d11;s11d16;s17;s14;s23;s15s16;s12d18;s24s25;s19;s20;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s22;s23;s23;s24;s24;s25;s27;s28;s27;/rC:-4.5079,-3.3346,0;-5.013,-2.4715,0;-3.5079,-3.3346,0;.8707,-.4993,0;-4.513,-1.5995,0;-3.0078,-2.4626,0;;-3.9038,2.2422,0;-4.7714,2.7396,0;2.6039,-.5053,0;-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;3.4805,-.0073,0;1.7414,1.0089,0;.8707,1.5185,0;-4.7802,3.7396,0;-3.0363,3.7551,0;4.3437,-.5122,0;-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;.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;2.6011,-1.0053,0;-3.9171,4.7473,0;3.9191,1.2491,0;4.5961,-.0806,0;4.0913,-.9438,0;4.7753,-.7646,0;-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	CHEMBL5194611_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194611_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194611_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194611_s0_p7.sdf