CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102165_p0 (2328)

Formula C₂₉H₂₆Cl₂N₄O₂

MW 533.46

InChIKey QMVFBVREBZUIDM-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 5.07

logP 6.71808

PSA 70.41

MR 152.733

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 51.49784

PM7_Total_Energy_ev -5779.85766

PM7_Electronic_Energy_ev -50775.32659

PM7_Dipole_Debye 6.18368

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.996

PM7_LUMO_Energy_ev -1.825

PM7_COSMO_Area_square_ang 529.14

PM7_COSMO_Volue_cubic_ang 619.28

PM7_Electron_Affinity_ev 1.825

PM7_Ionization_Energy_ev 8.996

PM7_Energy_Gap_ev 7.171

PM7_Global_Hardness_ev 3.5855

PM7_Global_Softness_ev 0.2789011295495747

PM7_Chemical_Potential_ev -5.4105

PM7_Electronigativity_ev 5.4105

PM7_Back_Donation_Energy_ev -0.896375

PM7_Electrophilicity_ev 4.082207537303026

OPENEYE_Name 4-(2,4-dichloro-5-methoxy-anilino)-7-[4-(2-morpholinoethyl)phenyl]quinoline-3-carbonitrile

SMILES C(#N)c1cnc2cc(ccc2c1Nc3cc(c(cc3Cl)Cl)OC)c4ccc(cc4)CCN5CCOCC5

Canonical_SMILES N#Cc1cnc2c(c1Nc1cc(OC)c(cc1Cl)Cl)ccc(c2)c1ccc(cc1)CCN1CCOCC1

InChI 1/C29H26Cl2N4O2/c1-36-28-16-27(24(30)15-25(28)31)34-29-22(17-32)18-33-26-14-21(6-7-23(26)29)20-4-2-19(3-5-20)8-9-35-10-12-37-13-11-35/h2-7,14-16,18H,8-13H2,1H3,(H,33,34)/f/h34H

InChI_3D 1S/C29H26Cl2N4O2/c1-36-28-16-27(24(30)15-25(28)31)34-29-22(17-32)18-33-26-14-21(6-7-23(26)29)20-4-2-19(3-5-20)8-9-35-10-12-37-13-11-35/h2-7,14-16,18H,8-13H2,1H3,(H,33,34)

AuxInfo 1/1/N:27,6,7,4,5,3,2,28,29,23,24,25,26,8,10,9,1,11,16,14,15,12,13,21,22,17,18,20,19,36,37,30,31,33,32,35,34/E:(2,3)(4,5)(10,11)(12,13)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;d4;s5;;;;;s1d11;s2;s4d5;s3d8s14;s6d7;s8s13;d9;s12d13;s9;d10s18;s10d20;;;s23;s24;;s16;s28;t1;s11d17;s23s24s29;s18s19;s25s26;s20s27;s21;s22;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s29;s29;s33;/rC:4.3437,-.5122,0;.8707,-.4993,0;;-1.7306,1.0012,0;-.8676,2.5064,0;-2.6026,1.5013,0;-1.7396,3.0064,0;.8707,1.5185,0;4.9722,-2.641,0;4.964,-4.6462,0;3.4848,1.0014,0;3.4805,-.0073,0;1.7371,0,0;-.8675,1.5063,0;0,1.0089,0;-2.6115,2.5064,0;1.7414,1.0089,0;4.1048,-3.1387,0;2.6039,-.5053,0;5.8399,-3.1485,0;4.0963,-4.1387,0;5.8402,-4.1536,0;-6.0771,3.4936,0;-5.2141,4.9987,0;-6.9492,3.9936,0;-6.0861,5.4987,0;7.5719,-3.153,0;-3.479,3.0038,0;-4.3465,3.5012,0;5.2069,-1.017,0;2.6125,1.5125,0;-5.214,3.9987,0;2.5941,-2.2553,0;-6.9581,4.9987,0;6.7072,-2.6507,0;3.2268,-4.6326,0;6.7034,-4.6584,0;.8712,-.9993,0;-.4326,-.2506,0;-1.7284,.5013,0;-.4349,2.757,0;-3.0341,1.2487,0;-1.7396,3.5064,0;.8707,2.0185,0;4.9742,-2.141,0;4.9598,-5.1461,0;3.9191,1.2491,0;-5.7539,3.1121,0;-6.397,3.1093,0;-5.044,5.4689,0;-4.7216,4.9124,0;-7.1178,3.5229,0;-7.4421,4.077,0;-6.4071,5.8821,0;-5.7651,5.8821,0;7.8231,-2.7207,0;7.3208,-3.5854,0;8.0043,-3.4041,0;-3.7277,2.5701,0;-3.2303,3.4376,0;-4.5953,3.0675,0;-4.0978,3.935,0;2.1597,-2.5029,0;

Duplicates CHEMBL102165_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102165_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102165_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102165_p0.sdf

Formula	C₂₉H₂₆Cl₂N₄O₂
MW	533.46
InChIKey	QMVFBVREBZUIDM-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	5.07
logP	6.71808
PSA	70.41
MR	152.733
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	51.49784
PM7_Total_Energy_ev	-5779.85766
PM7_Electronic_Energy_ev	-50775.32659
PM7_Dipole_Debye	6.18368
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.996
PM7_LUMO_Energy_ev	-1.825
PM7_COSMO_Area_square_ang	529.14
PM7_COSMO_Volue_cubic_ang	619.28
PM7_Electron_Affinity_ev	1.825
PM7_Ionization_Energy_ev	8.996
PM7_Energy_Gap_ev	7.171
PM7_Global_Hardness_ev	3.5855
PM7_Global_Softness_ev	0.2789011295495747
PM7_Chemical_Potential_ev	-5.4105
PM7_Electronigativity_ev	5.4105
PM7_Back_Donation_Energy_ev	-0.896375
PM7_Electrophilicity_ev	4.082207537303026
OPENEYE_Name	4-(2,4-dichloro-5-methoxy-anilino)-7-[4-(2-morpholinoethyl)phenyl]quinoline-3-carbonitrile
SMILES	C(#N)c1cnc2cc(ccc2c1Nc3cc(c(cc3Cl)Cl)OC)c4ccc(cc4)CCN5CCOCC5
Canonical_SMILES	N#Cc1cnc2c(c1Nc1cc(OC)c(cc1Cl)Cl)ccc(c2)c1ccc(cc1)CCN1CCOCC1
InChI	1/C29H26Cl2N4O2/c1-36-28-16-27(24(30)15-25(28)31)34-29-22(17-32)18-33-26-14-21(6-7-23(26)29)20-4-2-19(3-5-20)8-9-35-10-12-37-13-11-35/h2-7,14-16,18H,8-13H2,1H3,(H,33,34)/f/h34H
InChI_3D	1S/C29H26Cl2N4O2/c1-36-28-16-27(24(30)15-25(28)31)34-29-22(17-32)18-33-26-14-21(6-7-23(26)29)20-4-2-19(3-5-20)8-9-35-10-12-37-13-11-35/h2-7,14-16,18H,8-13H2,1H3,(H,33,34)
AuxInfo	1/1/N:27,6,7,4,5,3,2,28,29,23,24,25,26,8,10,9,1,11,16,14,15,12,13,21,22,17,18,20,19,36,37,30,31,33,32,35,34/E:(2,3)(4,5)(10,11)(12,13)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;d4;s5;;;;;s1d11;s2;s4d5;s3d8s14;s6d7;s8s13;d9;s12d13;s9;d10s18;s10d20;;;s23;s24;;s16;s28;t1;s11d17;s23s24s29;s18s19;s25s26;s20s27;s21;s22;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s29;s29;s33;/rC:4.3437,-.5122,0;.8707,-.4993,0;;-1.7306,1.0012,0;-.8676,2.5064,0;-2.6026,1.5013,0;-1.7396,3.0064,0;.8707,1.5185,0;4.9722,-2.641,0;4.964,-4.6462,0;3.4848,1.0014,0;3.4805,-.0073,0;1.7371,0,0;-.8675,1.5063,0;0,1.0089,0;-2.6115,2.5064,0;1.7414,1.0089,0;4.1048,-3.1387,0;2.6039,-.5053,0;5.8399,-3.1485,0;4.0963,-4.1387,0;5.8402,-4.1536,0;-6.0771,3.4936,0;-5.2141,4.9987,0;-6.9492,3.9936,0;-6.0861,5.4987,0;7.5719,-3.153,0;-3.479,3.0038,0;-4.3465,3.5012,0;5.2069,-1.017,0;2.6125,1.5125,0;-5.214,3.9987,0;2.5941,-2.2553,0;-6.9581,4.9987,0;6.7072,-2.6507,0;3.2268,-4.6326,0;6.7034,-4.6584,0;.8712,-.9993,0;-.4326,-.2506,0;-1.7284,.5013,0;-.4349,2.757,0;-3.0341,1.2487,0;-1.7396,3.5064,0;.8707,2.0185,0;4.9742,-2.141,0;4.9598,-5.1461,0;3.9191,1.2491,0;-5.7539,3.1121,0;-6.397,3.1093,0;-5.044,5.4689,0;-4.7216,4.9124,0;-7.1178,3.5229,0;-7.4421,4.077,0;-6.4071,5.8821,0;-5.7651,5.8821,0;7.8231,-2.7207,0;7.3208,-3.5854,0;8.0043,-3.4041,0;-3.7277,2.5701,0;-3.2303,3.4376,0;-4.5953,3.0675,0;-4.0978,3.935,0;2.1597,-2.5029,0;
Duplicates	CHEMBL102165_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102165_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102165_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102165_p0.sdf