CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103627_p0 (3738)

Formula C₃₁H₃₁Cl₂N₅O₂

MW 576.52

InChIKey JRZDCQWEWLYACW-ACIDLTHQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.49

logP 6.92738

PSA 73.65

MR 169.758

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 59.71748

PM7_Total_Energy_ev -6278.77622

PM7_Electronic_Energy_ev -59982.33133

PM7_Dipole_Debye 8.31904

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.786

PM7_LUMO_Energy_ev -1.82

PM7_COSMO_Area_square_ang 568.27

PM7_COSMO_Volue_cubic_ang 678.64

PM7_Electron_Affinity_ev 1.82

PM7_Ionization_Energy_ev 8.786

PM7_Energy_Gap_ev 6.966

PM7_Global_Hardness_ev 3.483

PM7_Global_Softness_ev 0.2871088142405972

PM7_Chemical_Potential_ev -5.303

PM7_Electronigativity_ev 5.303

PM7_Back_Donation_Energy_ev -0.87075

PM7_Electrophilicity_ev 4.0370096181452775

OPENEYE_Name 4-(2,4-dichloro-5-methoxy-anilino)-7-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-6-methoxy-quinoline-3-carbonitrile

SMILES C(#N)c1cnc2cc(c(cc2c1Nc3cc(c(cc3Cl)Cl)OC)OC)c4ccc(cc4)CN5CCN(CC5)CC

Canonical_SMILES CCN1CCN(CC1)Cc1ccc(cc1)c1cc2ncc(c(c2cc1OC)Nc1cc(OC)c(cc1Cl)Cl)C#N

InChI 1/C31H31Cl2N5O2/c1-4-37-9-11-38(12-10-37)19-20-5-7-21(8-6-20)23-13-27-24(14-29(23)39-2)31(22(17-34)18-35-27)36-28-16-30(40-3)26(33)15-25(28)32/h5-8,13-16,18H,4,9-12,19H2,1-3H3,(H,35,36)/f/h36H

InChI_3D 1S/C31H31Cl2N5O2/c1-4-37-9-11-38(12-10-37)19-20-5-7-21(8-6-20)23-13-27-24(14-29(23)39-2)31(22(17-34)18-35-27)36-28-16-30(40-3)26(33)15-25(28)32/h5-8,13-16,18H,4,9-12,19H2,1-3H3,(H,35,36)

AuxInfo 1/1/N:27,28,29,31,4,5,2,3,25,26,23,24,7,6,9,8,1,10,30,15,13,11,14,12,21,22,16,17,19,20,18,39,40,32,33,36,35,34,37,38/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;;;;s1s10;d6;s2d3;s7s13;s4d5;d7s12;d8;d11s12;s6d14;s8;d9s17;s9d20;;;s23;s24;;;;s15;s27;t1;d10s16;s23s24s30;s25s26s31;s17s18;s19s28;s20s29;s21;s22;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s36;/rC:4.3437,-.5122,0;-1.7306,1.0012,0;-.8676,2.5064,0;-2.6026,1.5013,0;-1.7396,3.0064,0;.8707,-.4993,0;.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;-5.2097,2.9963,0;-4.3467,4.5012,0;-6.0816,3.4963,0;-5.2187,5.0012,0;-7.8254,5.496,0;-.8638,-1.5013,0;7.5719,-3.153,0;-3.479,3.0038,0;-6.9579,4.9986,0;5.2069,-1.017,0;2.6125,1.5125,0;-4.3465,3.5012,0;-6.0904,4.5012,0;2.5941,-2.2553,0;-.8653,-.5013,0;6.7072,-2.6507,0;3.2268,-4.6326,0;6.7034,-4.6584,0;-1.7284,.5013,0;-.4349,2.757,0;-3.0341,1.2487,0;-1.7396,3.5064,0;.8712,-.9993,0;.8707,2.0185,0;4.9742,-2.141,0;4.9598,-5.1461,0;3.9191,1.2491,0;-4.8864,2.6148,0;-5.5296,2.612,0;-4.1767,4.9714,0;-3.8542,4.415,0;-6.2503,3.0256,0;-6.5746,3.5797,0;-5.5397,5.3845,0;-4.8977,5.3846,0;-8.0741,5.0623,0;-7.5767,5.9298,0;-8.2591,5.7448,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;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;-6.7092,5.4324,0;-7.2066,4.5649,0;2.1597,-2.5029,0;

Duplicates CHEMBL103627_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103627_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103627_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103627_p0.sdf

Formula	C₃₁H₃₁Cl₂N₅O₂
MW	576.52
InChIKey	JRZDCQWEWLYACW-ACIDLTHQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.49
logP	6.92738
PSA	73.65
MR	169.758
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	59.71748
PM7_Total_Energy_ev	-6278.77622
PM7_Electronic_Energy_ev	-59982.33133
PM7_Dipole_Debye	8.31904
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.786
PM7_LUMO_Energy_ev	-1.82
PM7_COSMO_Area_square_ang	568.27
PM7_COSMO_Volue_cubic_ang	678.64
PM7_Electron_Affinity_ev	1.82
PM7_Ionization_Energy_ev	8.786
PM7_Energy_Gap_ev	6.966
PM7_Global_Hardness_ev	3.483
PM7_Global_Softness_ev	0.2871088142405972
PM7_Chemical_Potential_ev	-5.303
PM7_Electronigativity_ev	5.303
PM7_Back_Donation_Energy_ev	-0.87075
PM7_Electrophilicity_ev	4.0370096181452775
OPENEYE_Name	4-(2,4-dichloro-5-methoxy-anilino)-7-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-6-methoxy-quinoline-3-carbonitrile
SMILES	C(#N)c1cnc2cc(c(cc2c1Nc3cc(c(cc3Cl)Cl)OC)OC)c4ccc(cc4)CN5CCN(CC5)CC
Canonical_SMILES	CCN1CCN(CC1)Cc1ccc(cc1)c1cc2ncc(c(c2cc1OC)Nc1cc(OC)c(cc1Cl)Cl)C#N
InChI	1/C31H31Cl2N5O2/c1-4-37-9-11-38(12-10-37)19-20-5-7-21(8-6-20)23-13-27-24(14-29(23)39-2)31(22(17-34)18-35-27)36-28-16-30(40-3)26(33)15-25(28)32/h5-8,13-16,18H,4,9-12,19H2,1-3H3,(H,35,36)/f/h36H
InChI_3D	1S/C31H31Cl2N5O2/c1-4-37-9-11-38(12-10-37)19-20-5-7-21(8-6-20)23-13-27-24(14-29(23)39-2)31(22(17-34)18-35-27)36-28-16-30(40-3)26(33)15-25(28)32/h5-8,13-16,18H,4,9-12,19H2,1-3H3,(H,35,36)
AuxInfo	1/1/N:27,28,29,31,4,5,2,3,25,26,23,24,7,6,9,8,1,10,30,15,13,11,14,12,21,22,16,17,19,20,18,39,40,32,33,36,35,34,37,38/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;;;;s1s10;d6;s2d3;s7s13;s4d5;d7s12;d8;d11s12;s6d14;s8;d9s17;s9d20;;;s23;s24;;;;s15;s27;t1;d10s16;s23s24s30;s25s26s31;s17s18;s19s28;s20s29;s21;s22;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s36;/rC:4.3437,-.5122,0;-1.7306,1.0012,0;-.8676,2.5064,0;-2.6026,1.5013,0;-1.7396,3.0064,0;.8707,-.4993,0;.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;-5.2097,2.9963,0;-4.3467,4.5012,0;-6.0816,3.4963,0;-5.2187,5.0012,0;-7.8254,5.496,0;-.8638,-1.5013,0;7.5719,-3.153,0;-3.479,3.0038,0;-6.9579,4.9986,0;5.2069,-1.017,0;2.6125,1.5125,0;-4.3465,3.5012,0;-6.0904,4.5012,0;2.5941,-2.2553,0;-.8653,-.5013,0;6.7072,-2.6507,0;3.2268,-4.6326,0;6.7034,-4.6584,0;-1.7284,.5013,0;-.4349,2.757,0;-3.0341,1.2487,0;-1.7396,3.5064,0;.8712,-.9993,0;.8707,2.0185,0;4.9742,-2.141,0;4.9598,-5.1461,0;3.9191,1.2491,0;-4.8864,2.6148,0;-5.5296,2.612,0;-4.1767,4.9714,0;-3.8542,4.415,0;-6.2503,3.0256,0;-6.5746,3.5797,0;-5.5397,5.3845,0;-4.8977,5.3846,0;-8.0741,5.0623,0;-7.5767,5.9298,0;-8.2591,5.7448,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;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;-6.7092,5.4324,0;-7.2066,4.5649,0;2.1597,-2.5029,0;
Duplicates	CHEMBL103627_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103627_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103627_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103627_p0.sdf