CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194611_s0_p0 (2537231)

Formula C₂₅H₂₂Cl₂N₂O

MW 437.37

InChIKey KYQHVRQVIXCUQJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 55

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 6.42

logP 6.8682

PSA 45.15

MR 125.108

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.9248

PM7_Total_Energy_ev -4568.42918

PM7_Electronic_Energy_ev -39185.14787

PM7_Dipole_Debye 3.73115

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.744

PM7_LUMO_Energy_ev -1.092

PM7_COSMO_Area_square_ang 442.65

PM7_COSMO_Volue_cubic_ang 509.12

PM7_Electron_Affinity_ev 1.092

PM7_Ionization_Energy_ev 8.744

PM7_Energy_Gap_ev 7.652

PM7_Global_Hardness_ev 3.826

PM7_Global_Softness_ev 0.26136957658128596

PM7_Chemical_Potential_ev -4.918

PM7_Electronigativity_ev 4.918

PM7_Back_Donation_Energy_ev -0.9565

PM7_Electrophilicity_ev 3.160836905384213

OPENEYE_Name 7-[(~{R})-(2,4-dichlorophenyl)-(2-phenylethylamino)methyl]-3-methyl-quinolin-8-ol

SMILES c1ccc(cc1)CCNC(c2ccc3cc(cnc3c2O)C)c4ccc(cc4Cl)Cl

Canonical_SMILES Clc1ccc(c(c1)Cl)[C@@H](c1ccc2c(c1O)ncc(c2)C)NCCc1ccccc1

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

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/t24-/m0/s1

AuxInfo 1/0/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)/rA:52cCCCCCCCCCCCCCCCCCCCCCCCCCNNOClClHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-2.4005,7.3872,0;-1.5315,6.8923,0;-3.2665,6.8872,0;.8707,-.4993,0;-1.5285,5.8871,0;-3.2635,5.882,0;;-1.8809,-.5063,0;-2.3783,-1.3738,0;2.6039,-.5053,0;-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;3.4805,-.0073,0;1.7414,1.0089,0;.8707,1.5185,0;-3.3783,-1.3826,0;-3.3938,.3613,0;4.3437,-.5122,0;-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;.8712,-.9993,0;-1.094,5.6397,0;-3.6965,5.632,0;-.4326,-.2506,0;-1.3809,-.504,0;-2.1257,-1.8053,0;2.6011,-1.0053,0;-4.386,-.5195,0;3.9191,1.2491,0;4.5961,-.0806,0;4.0913,-.9438,0;4.7753,-.7646,0;-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 CHEMBL5194611_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194611_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194611_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194611_s0_p0.sdf

Formula	C₂₅H₂₂Cl₂N₂O
MW	437.37
InChIKey	KYQHVRQVIXCUQJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	55
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	6.42
logP	6.8682
PSA	45.15
MR	125.108
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.9248
PM7_Total_Energy_ev	-4568.42918
PM7_Electronic_Energy_ev	-39185.14787
PM7_Dipole_Debye	3.73115
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.744
PM7_LUMO_Energy_ev	-1.092
PM7_COSMO_Area_square_ang	442.65
PM7_COSMO_Volue_cubic_ang	509.12
PM7_Electron_Affinity_ev	1.092
PM7_Ionization_Energy_ev	8.744
PM7_Energy_Gap_ev	7.652
PM7_Global_Hardness_ev	3.826
PM7_Global_Softness_ev	0.26136957658128596
PM7_Chemical_Potential_ev	-4.918
PM7_Electronigativity_ev	4.918
PM7_Back_Donation_Energy_ev	-0.9565
PM7_Electrophilicity_ev	3.160836905384213
OPENEYE_Name	7-[(~{R})-(2,4-dichlorophenyl)-(2-phenylethylamino)methyl]-3-methyl-quinolin-8-ol
SMILES	c1ccc(cc1)CCNC(c2ccc3cc(cnc3c2O)C)c4ccc(cc4Cl)Cl
Canonical_SMILES	Clc1ccc(c(c1)Cl)[C@@H](c1ccc2c(c1O)ncc(c2)C)NCCc1ccccc1
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
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/t24-/m0/s1
AuxInfo	1/0/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)/rA:52cCCCCCCCCCCCCCCCCCCCCCCCCCNNOClClHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-2.4005,7.3872,0;-1.5315,6.8923,0;-3.2665,6.8872,0;.8707,-.4993,0;-1.5285,5.8871,0;-3.2635,5.882,0;;-1.8809,-.5063,0;-2.3783,-1.3738,0;2.6039,-.5053,0;-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;3.4805,-.0073,0;1.7414,1.0089,0;.8707,1.5185,0;-3.3783,-1.3826,0;-3.3938,.3613,0;4.3437,-.5122,0;-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;.8712,-.9993,0;-1.094,5.6397,0;-3.6965,5.632,0;-.4326,-.2506,0;-1.3809,-.504,0;-2.1257,-1.8053,0;2.6011,-1.0053,0;-4.386,-.5195,0;3.9191,1.2491,0;4.5961,-.0806,0;4.0913,-.9438,0;4.7753,-.7646,0;-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	CHEMBL5194611_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194611_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194611_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194611_s0_p0.sdf