CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103839_p0 (3951)

Formula C₂₈H₂₄Cl₂N₄O₂

MW 519.43

InChIKey RQDHXJAKYHOLIQ-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 6

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 1

XLogP3 0

XLogP 4.98

logP 6.67558

PSA 70.41

MR 147.926

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.7556

PM7_Total_Energy_ev -5629.99821

PM7_Electronic_Energy_ev -50983.03646

PM7_Dipole_Debye 6.43324

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.946

PM7_LUMO_Energy_ev -1.849

PM7_COSMO_Area_square_ang 502.59

PM7_COSMO_Volue_cubic_ang 597.02

PM7_Electron_Affinity_ev 1.849

PM7_Ionization_Energy_ev 8.946

PM7_Energy_Gap_ev 7.097

PM7_Global_Hardness_ev 3.5485

PM7_Global_Softness_ev 0.2818092151613358

PM7_Chemical_Potential_ev -5.3975

PM7_Electronigativity_ev 5.3975

PM7_Back_Donation_Energy_ev -0.887125

PM7_Electrophilicity_ev 4.104974813301395

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

SMILES C(#N)c1cnc2cc(ccc2c1Nc3cc(c(cc3Cl)Cl)OC)c4cccc(c4)CN5CCOCC5

Canonical_SMILES N#Cc1cnc2c(c1Nc1cc(OC)c(cc1Cl)Cl)ccc(c2)c1cccc(c1)CN1CCOCC1

InChI 1/C28H24Cl2N4O2/c1-35-27-14-26(23(29)13-24(27)30)33-28-21(15-31)16-32-25-12-20(5-6-22(25)28)19-4-2-3-18(11-19)17-34-7-9-36-10-8-34/h2-6,11-14,16H,7-10,17H2,1H3,(H,32,33)/f/h33H

InChI_3D 1S/C28H24Cl2N4O2/c1-35-27-14-26(23(29)13-24(27)30)33-28-21(15-31)16-32-25-12-20(5-6-22(25)28)19-4-2-3-18(11-19)17-34-7-9-36-10-8-34/h2-6,11-14,16H,7-10,17H2,1H3,(H,32,33)

AuxInfo 1/1/N:27,2,6,4,5,3,23,24,25,26,7,8,10,9,1,11,28,16,14,15,12,13,21,22,17,18,20,19,35,36,29,30,32,31,34,33/E:(7,8)(9,10)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOClClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;s2;;;;;;s1d11;s3;s4d7;s5d8s14;d6s7;s8s13;d9;s12d13;s9;d10s18;s10d20;;;s23;s24;;s16;t1;s11d17;s23s24s28;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;s32;/rC:4.3437,-.5122,0;-2.6025,1.4987,0;.8707,-.4993,0;-1.7328,1.005,0;;-2.6069,2.5039,0;-.8719,2.5115,0;.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;-1.7417,3.0154,0;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;-2.6202,5.509,0;-.8852,5.5167,0;-2.6246,6.5142,0;-.8896,6.5219,0;7.5719,-3.153,0;-1.7461,4.0154,0;5.2069,-1.017,0;2.6125,1.5125,0;-1.7505,5.0154,0;2.5941,-2.2553,0;-1.7594,7.0258,0;6.7072,-2.6507,0;3.2268,-4.6326,0;6.7034,-4.6584,0;-3.034,1.2461,0;.8712,-.9993,0;-1.7306,.505,0;-.4326,-.2506,0;-3.0418,2.7507,0;-.4393,2.7622,0;.8707,2.0185,0;4.9742,-2.141,0;4.9598,-5.1461,0;3.9191,1.2491,0;-2.7882,5.0381,0;-3.113,5.5932,0;-.3931,5.6052,0;-.713,5.0473,0;-3.1165,6.4243,0;-2.7995,6.9826,0;-.7188,6.9918,0;-.397,6.4363,0;7.8231,-2.7207,0;7.3208,-3.5854,0;8.0043,-3.4041,0;-2.2461,4.0132,0;-1.2461,4.0176,0;2.1597,-2.5029,0;

Duplicates CHEMBL103839_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103839_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103839_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103839_p0.sdf

Formula	C₂₈H₂₄Cl₂N₄O₂
MW	519.43
InChIKey	RQDHXJAKYHOLIQ-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	6
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	1
XLogP3	0
XLogP	4.98
logP	6.67558
PSA	70.41
MR	147.926
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.7556
PM7_Total_Energy_ev	-5629.99821
PM7_Electronic_Energy_ev	-50983.03646
PM7_Dipole_Debye	6.43324
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.946
PM7_LUMO_Energy_ev	-1.849
PM7_COSMO_Area_square_ang	502.59
PM7_COSMO_Volue_cubic_ang	597.02
PM7_Electron_Affinity_ev	1.849
PM7_Ionization_Energy_ev	8.946
PM7_Energy_Gap_ev	7.097
PM7_Global_Hardness_ev	3.5485
PM7_Global_Softness_ev	0.2818092151613358
PM7_Chemical_Potential_ev	-5.3975
PM7_Electronigativity_ev	5.3975
PM7_Back_Donation_Energy_ev	-0.887125
PM7_Electrophilicity_ev	4.104974813301395
OPENEYE_Name	4-(2,4-dichloro-5-methoxy-anilino)-7-[3-(morpholinomethyl)phenyl]quinoline-3-carbonitrile
SMILES	C(#N)c1cnc2cc(ccc2c1Nc3cc(c(cc3Cl)Cl)OC)c4cccc(c4)CN5CCOCC5
Canonical_SMILES	N#Cc1cnc2c(c1Nc1cc(OC)c(cc1Cl)Cl)ccc(c2)c1cccc(c1)CN1CCOCC1
InChI	1/C28H24Cl2N4O2/c1-35-27-14-26(23(29)13-24(27)30)33-28-21(15-31)16-32-25-12-20(5-6-22(25)28)19-4-2-3-18(11-19)17-34-7-9-36-10-8-34/h2-6,11-14,16H,7-10,17H2,1H3,(H,32,33)/f/h33H
InChI_3D	1S/C28H24Cl2N4O2/c1-35-27-14-26(23(29)13-24(27)30)33-28-21(15-31)16-32-25-12-20(5-6-22(25)28)19-4-2-3-18(11-19)17-34-7-9-36-10-8-34/h2-6,11-14,16H,7-10,17H2,1H3,(H,32,33)
AuxInfo	1/1/N:27,2,6,4,5,3,23,24,25,26,7,8,10,9,1,11,28,16,14,15,12,13,21,22,17,18,20,19,35,36,29,30,32,31,34,33/E:(7,8)(9,10)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOClClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;s2;;;;;;s1d11;s3;s4d7;s5d8s14;d6s7;s8s13;d9;s12d13;s9;d10s18;s10d20;;;s23;s24;;s16;t1;s11d17;s23s24s28;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;s32;/rC:4.3437,-.5122,0;-2.6025,1.4987,0;.8707,-.4993,0;-1.7328,1.005,0;;-2.6069,2.5039,0;-.8719,2.5115,0;.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;-1.7417,3.0154,0;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;-2.6202,5.509,0;-.8852,5.5167,0;-2.6246,6.5142,0;-.8896,6.5219,0;7.5719,-3.153,0;-1.7461,4.0154,0;5.2069,-1.017,0;2.6125,1.5125,0;-1.7505,5.0154,0;2.5941,-2.2553,0;-1.7594,7.0258,0;6.7072,-2.6507,0;3.2268,-4.6326,0;6.7034,-4.6584,0;-3.034,1.2461,0;.8712,-.9993,0;-1.7306,.505,0;-.4326,-.2506,0;-3.0418,2.7507,0;-.4393,2.7622,0;.8707,2.0185,0;4.9742,-2.141,0;4.9598,-5.1461,0;3.9191,1.2491,0;-2.7882,5.0381,0;-3.113,5.5932,0;-.3931,5.6052,0;-.713,5.0473,0;-3.1165,6.4243,0;-2.7995,6.9826,0;-.7188,6.9918,0;-.397,6.4363,0;7.8231,-2.7207,0;7.3208,-3.5854,0;8.0043,-3.4041,0;-2.2461,4.0132,0;-1.2461,4.0176,0;2.1597,-2.5029,0;
Duplicates	CHEMBL103839_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103839_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103839_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103839_p0.sdf