CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103454_p0 (3554)

Formula C₃₁H₃₁Cl₂N₅O

MW 560.52

InChIKey SMWUNPMRSLLCSK-ACIDLTHQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 8

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 5.72

logP 6.96128

PSA 64.42

MR 168.073

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 90.51566

PM7_Total_Energy_ev -5984.01972

PM7_Electronic_Energy_ev -54875.4776

PM7_Dipole_Debye 7.92993

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.742

PM7_LUMO_Energy_ev -1.796

PM7_COSMO_Area_square_ang 568.82

PM7_COSMO_Volue_cubic_ang 663.89

PM7_Electron_Affinity_ev 1.796

PM7_Ionization_Energy_ev 8.742

PM7_Energy_Gap_ev 6.946

PM7_Global_Hardness_ev 3.473

PM7_Global_Softness_ev 0.28793550244745175

PM7_Chemical_Potential_ev -5.269

PM7_Electronigativity_ev 5.269

PM7_Back_Donation_Energy_ev -0.86825

PM7_Electrophilicity_ev 3.9968846818312698

OPENEYE_Name 4-(2,4-dichloro-5-methoxy-anilino)-7-[4-[2-(4-ethylpiperazin-1-yl)ethyl]phenyl]quinoline-3-carbonitrile

SMILES C(#N)c1cnc2cc(ccc2c1Nc3cc(c(cc3Cl)Cl)OC)c4ccc(cc4)CCN5CCN(CC5)CC

Canonical_SMILES CCN1CCN(CC1)CCc1ccc(cc1)c1ccc2c(c1)ncc(c2Nc1cc(OC)c(cc1Cl)Cl)C#N

InChI 1/C31H31Cl2N5O/c1-3-37-12-14-38(15-13-37)11-10-21-4-6-22(7-5-21)23-8-9-25-28(16-23)35-20-24(19-34)31(25)36-29-18-30(39-2)27(33)17-26(29)32/h4-9,16-18,20H,3,10-15H2,1-2H3,(H,35,36)/f/h36H

InChI_3D 1S/C31H31Cl2N5O/c1-3-37-12-14-38(15-13-37)11-10-21-4-6-22(7-5-21)23-8-9-25-28(16-23)35-20-24(19-34)31(25)36-29-18-30(39-2)27(33)17-26(29)32/h4-9,16-18,20H,3,10-15H2,1-2H3,(H,35,36)

AuxInfo 1/1/N:27,28,30,6,7,4,5,3,2,29,31,23,24,25,26,8,10,9,1,11,16,14,15,12,13,21,22,17,18,20,19,38,39,32,33,36,34,35,37/E:(4,5)(6,7)(12,13)(14,15)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;d4;s5;;;;;s1d11;s2;s4d5;s3d8s14;s6d7;s8s13;d9;s12d13;s9;d10s18;s10d20;;;s23;s24;;;s16;s27;s29;t1;s11d17;s23s24s30;s25s26s31;s18s19;s20s28;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;s28;s29;s29;s30;s30;s31;s31;s36;/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;-4.4738,-.4749,0;-5.9788,.3881,0;-3.9739,.3971,0;-5.4788,1.26,0;-6.4687,-2.2101,0;7.5719,-3.153,0;-3.479,3.0038,0;-5.9713,-1.3426,0;-3.9765,2.1363,0;5.2069,-1.017,0;2.6125,1.5125,0;-5.4738,-.4751,0;-4.4739,1.2688,0;2.5941,-2.2553,0;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;-4.5601,-.9674,0;-4.0036,-.6449,0;-6.3631,.708,0;-6.3603,.0649,0;-3.5905,.0761,0;-3.5906,.7181,0;-5.3953,1.753,0;-5.9495,1.4287,0;-6.9025,-1.9613,0;-6.035,-2.4588,0;-6.7174,-2.6438,0;7.8231,-2.7207,0;7.3208,-3.5854,0;8.0043,-3.4041,0;-3.9128,3.2525,0;-3.2303,3.4376,0;-5.5375,-1.5913,0;-6.405,-1.0938,0;-3.5427,1.8876,0;-4.4102,2.385,0;2.1597,-2.5029,0;

Duplicates CHEMBL103454_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103454_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103454_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103454_p0.sdf

Formula	C₃₁H₃₁Cl₂N₅O
MW	560.52
InChIKey	SMWUNPMRSLLCSK-ACIDLTHQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	8
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	5.72
logP	6.96128
PSA	64.42
MR	168.073
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	90.51566
PM7_Total_Energy_ev	-5984.01972
PM7_Electronic_Energy_ev	-54875.4776
PM7_Dipole_Debye	7.92993
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.742
PM7_LUMO_Energy_ev	-1.796
PM7_COSMO_Area_square_ang	568.82
PM7_COSMO_Volue_cubic_ang	663.89
PM7_Electron_Affinity_ev	1.796
PM7_Ionization_Energy_ev	8.742
PM7_Energy_Gap_ev	6.946
PM7_Global_Hardness_ev	3.473
PM7_Global_Softness_ev	0.28793550244745175
PM7_Chemical_Potential_ev	-5.269
PM7_Electronigativity_ev	5.269
PM7_Back_Donation_Energy_ev	-0.86825
PM7_Electrophilicity_ev	3.9968846818312698
OPENEYE_Name	4-(2,4-dichloro-5-methoxy-anilino)-7-[4-[2-(4-ethylpiperazin-1-yl)ethyl]phenyl]quinoline-3-carbonitrile
SMILES	C(#N)c1cnc2cc(ccc2c1Nc3cc(c(cc3Cl)Cl)OC)c4ccc(cc4)CCN5CCN(CC5)CC
Canonical_SMILES	CCN1CCN(CC1)CCc1ccc(cc1)c1ccc2c(c1)ncc(c2Nc1cc(OC)c(cc1Cl)Cl)C#N
InChI	1/C31H31Cl2N5O/c1-3-37-12-14-38(15-13-37)11-10-21-4-6-22(7-5-21)23-8-9-25-28(16-23)35-20-24(19-34)31(25)36-29-18-30(39-2)27(33)17-26(29)32/h4-9,16-18,20H,3,10-15H2,1-2H3,(H,35,36)/f/h36H
InChI_3D	1S/C31H31Cl2N5O/c1-3-37-12-14-38(15-13-37)11-10-21-4-6-22(7-5-21)23-8-9-25-28(16-23)35-20-24(19-34)31(25)36-29-18-30(39-2)27(33)17-26(29)32/h4-9,16-18,20H,3,10-15H2,1-2H3,(H,35,36)
AuxInfo	1/1/N:27,28,30,6,7,4,5,3,2,29,31,23,24,25,26,8,10,9,1,11,16,14,15,12,13,21,22,17,18,20,19,38,39,32,33,36,34,35,37/E:(4,5)(6,7)(12,13)(14,15)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;d4;s5;;;;;s1d11;s2;s4d5;s3d8s14;s6d7;s8s13;d9;s12d13;s9;d10s18;s10d20;;;s23;s24;;;s16;s27;s29;t1;s11d17;s23s24s30;s25s26s31;s18s19;s20s28;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;s28;s29;s29;s30;s30;s31;s31;s36;/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;-4.4738,-.4749,0;-5.9788,.3881,0;-3.9739,.3971,0;-5.4788,1.26,0;-6.4687,-2.2101,0;7.5719,-3.153,0;-3.479,3.0038,0;-5.9713,-1.3426,0;-3.9765,2.1363,0;5.2069,-1.017,0;2.6125,1.5125,0;-5.4738,-.4751,0;-4.4739,1.2688,0;2.5941,-2.2553,0;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;-4.5601,-.9674,0;-4.0036,-.6449,0;-6.3631,.708,0;-6.3603,.0649,0;-3.5905,.0761,0;-3.5906,.7181,0;-5.3953,1.753,0;-5.9495,1.4287,0;-6.9025,-1.9613,0;-6.035,-2.4588,0;-6.7174,-2.6438,0;7.8231,-2.7207,0;7.3208,-3.5854,0;8.0043,-3.4041,0;-3.9128,3.2525,0;-3.2303,3.4376,0;-5.5375,-1.5913,0;-6.405,-1.0938,0;-3.5427,1.8876,0;-4.4102,2.385,0;2.1597,-2.5029,0;
Duplicates	CHEMBL103454_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103454_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103454_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103454_p0.sdf