CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103627_p7 (3739)

Formula C₃₁H₃₂Cl₂N₅O₂

MW 577.53

InChIKey JRZDCQWEWLYACW-WMKIZBBTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.49

logP 7.14158

PSA 74.85

MR 170.72

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 197.61807

PM7_Total_Energy_ev -6286.12528

PM7_Electronic_Energy_ev -60390.24404

PM7_Dipole_Debye 49.53175

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.078

PM7_LUMO_Energy_ev -3.822

PM7_COSMO_Area_square_ang 573.64

PM7_COSMO_Volue_cubic_ang 680.9

PM7_Electron_Affinity_ev 3.822

PM7_Ionization_Energy_ev 10.078

PM7_Energy_Gap_ev 6.256

PM7_Global_Hardness_ev 3.128

PM7_Global_Softness_ev 0.319693094629156

PM7_Chemical_Potential_ev -6.95

PM7_Electronigativity_ev 6.95

PM7_Back_Donation_Energy_ev -0.782

PM7_Electrophilicity_ev 7.720987851662404

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

SMILES C(#N)c1cnc2cc(c(cc2c1Nc3cc(c(cc3Cl)Cl)OC)OC)c4ccc(cc4)CN5CC[NH+](CC5)CC

Canonical_SMILES COc1cc2c(cc1c1ccc(cc1)CN1CC[NH+](CC1)CC)ncc(c2Nc1cc(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)/p+1/fC31H32Cl2N5O2/h36-37H/q+1

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)/p+1

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:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s35;/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;-5.8603,3.3694,0;-4.9974,4.8743,0;-6.7322,3.8693,0;-5.8693,5.3743,0;-9.4469,4.3835,0;-.8638,-1.5013,0;7.5719,-3.153,0;-3.479,3.0038,0;-8.4629,4.562,0;5.2069,-1.017,0;2.6125,1.5125,0;-4.9972,3.8743,0;-6.741,4.8743,0;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;-5.5371,2.9879,0;-6.1802,2.9851,0;-4.8273,5.3445,0;-4.5049,4.788,0;-6.9009,3.3987,0;-7.2252,3.9528,0;-6.1903,5.7576,0;-5.5483,5.7576,0;-9.3576,3.8915,0;-9.5361,4.8755,0;-9.9388,4.2943,0;-.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;-8.5522,5.0539,0;-8.3737,4.07,0;2.1597,-2.5029,0;-6.9125,5.3439,0;

Duplicates CHEMBL103627_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103627_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103627_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103627_p7.sdf

Formula	C₃₁H₃₂Cl₂N₅O₂
MW	577.53
InChIKey	JRZDCQWEWLYACW-WMKIZBBTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.49
logP	7.14158
PSA	74.85
MR	170.72
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	197.61807
PM7_Total_Energy_ev	-6286.12528
PM7_Electronic_Energy_ev	-60390.24404
PM7_Dipole_Debye	49.53175
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.078
PM7_LUMO_Energy_ev	-3.822
PM7_COSMO_Area_square_ang	573.64
PM7_COSMO_Volue_cubic_ang	680.9
PM7_Electron_Affinity_ev	3.822
PM7_Ionization_Energy_ev	10.078
PM7_Energy_Gap_ev	6.256
PM7_Global_Hardness_ev	3.128
PM7_Global_Softness_ev	0.319693094629156
PM7_Chemical_Potential_ev	-6.95
PM7_Electronigativity_ev	6.95
PM7_Back_Donation_Energy_ev	-0.782
PM7_Electrophilicity_ev	7.720987851662404
OPENEYE_Name	4-(2,4-dichloro-5-methoxy-anilino)-7-[4-[(4-ethylpiperazin-4-ium-1-yl)methyl]phenyl]-6-methoxy-quinoline-3-carbonitrile
SMILES	C(#N)c1cnc2cc(c(cc2c1Nc3cc(c(cc3Cl)Cl)OC)OC)c4ccc(cc4)CN5CC[NH+](CC5)CC
Canonical_SMILES	COc1cc2c(cc1c1ccc(cc1)CN1CC[NH+](CC1)CC)ncc(c2Nc1cc(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)/p+1/fC31H32Cl2N5O2/h36-37H/q+1
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)/p+1
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:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s35;/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;-5.8603,3.3694,0;-4.9974,4.8743,0;-6.7322,3.8693,0;-5.8693,5.3743,0;-9.4469,4.3835,0;-.8638,-1.5013,0;7.5719,-3.153,0;-3.479,3.0038,0;-8.4629,4.562,0;5.2069,-1.017,0;2.6125,1.5125,0;-4.9972,3.8743,0;-6.741,4.8743,0;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;-5.5371,2.9879,0;-6.1802,2.9851,0;-4.8273,5.3445,0;-4.5049,4.788,0;-6.9009,3.3987,0;-7.2252,3.9528,0;-6.1903,5.7576,0;-5.5483,5.7576,0;-9.3576,3.8915,0;-9.5361,4.8755,0;-9.9388,4.2943,0;-.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;-8.5522,5.0539,0;-8.3737,4.07,0;2.1597,-2.5029,0;-6.9125,5.3439,0;
Duplicates	CHEMBL103627_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103627_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103627_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103627_p7.sdf