CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102595_p7 (2742)

Formula C₂₉H₂₈Cl₂N₅O

MW 533.48

InChIKey DNGNIUMXZLVMAP-ATVIIIOGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 5.24

logP 6.74288

PSA 65.62

MR 159.421

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 239.13968

PM7_Total_Energy_ev -5691.38615

PM7_Electronic_Energy_ev -52493.67446

PM7_Dipole_Debye 36.61971

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.426

PM7_LUMO_Energy_ev -4.021

PM7_COSMO_Area_square_ang 529

PM7_COSMO_Volue_cubic_ang 627.1

PM7_Electron_Affinity_ev 4.021

PM7_Ionization_Energy_ev 10.426

PM7_Energy_Gap_ev 6.405

PM7_Global_Hardness_ev 3.2025

PM7_Global_Softness_ev 0.312256049960968

PM7_Chemical_Potential_ev -7.2235

PM7_Electronigativity_ev 7.2235

PM7_Back_Donation_Energy_ev -0.800625

PM7_Electrophilicity_ev 8.146596760343481

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

SMILES C(#N)c1cnc2cc(ccc2c1Nc3cc(c(cc3Cl)Cl)OC)c4cccc(c4)C[NH+]5CCN(CC5)C

Canonical_SMILES N#Cc1cnc2c(c1Nc1cc(OC)c(cc1Cl)Cl)ccc(c2)c1cccc(c1)C[NH+]1CCN(CC1)C

InChI 1/C29H27Cl2N5O/c1-35-8-10-36(11-9-35)18-19-4-3-5-20(12-19)21-6-7-23-26(13-21)33-17-22(16-32)29(23)34-27-15-28(37-2)25(31)14-24(27)30/h3-7,12-15,17H,8-11,18H2,1-2H3,(H,33,34)/p+1/fC29H28Cl2N5O/h34,36H/q+1

InChI_3D 1S/C29H27Cl2N5O/c1-35-8-10-36(11-9-35)18-19-4-3-5-20(12-19)21-6-7-23-26(13-21)33-17-22(16-32)29(23)34-27-15-28(37-2)25(31)14-24(27)30/h3-7,12-15,17H,8-11,18H2,1-2H3,(H,33,34)/p+1

AuxInfo 1/1/N:27,28,2,6,4,5,3,23,24,25,26,7,8,10,9,1,11,29,16,14,15,12,13,21,22,17,18,20,19,36,37,30,31,34,32,33,35/E:(8,9)(10,11)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;s2;;;;;;s1d11;s3;s4d7;s5d8s14;d6s7;s8s13;d9;s12d13;s9;d10s18;s10d20;;;s23;s24;;;s16;t1;s11d17;s23s24s27;s25s26s29;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;s34;s33;/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;-.1186,6.3706,0;-1.4503,7.4824,0;-.7627,5.599,0;-2.0944,6.7108,0;.1754,8.0761,0;7.5719,-3.153,0;-1.7461,4.0154,0;5.2069,-1.017,0;2.6125,1.5125,0;-.4655,7.3085,0;-1.7538,5.7654,0;2.5941,-2.2553,0;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;.3134,6.6225,0;.2041,5.9887,0;-1.8837,7.7317,0;-1.2796,7.9524,0;-.3286,5.351,0;-.9307,5.1281,0;-2.5278,6.4614,0;-2.416,7.0937,0;.5592,7.7557,0;-.2084,8.3966,0;.4958,8.4599,0;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;-2.2462,5.6783,0;

Duplicates CHEMBL102595_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102595_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102595_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102595_p7.sdf

Formula	C₂₉H₂₈Cl₂N₅O
MW	533.48
InChIKey	DNGNIUMXZLVMAP-ATVIIIOGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	5.24
logP	6.74288
PSA	65.62
MR	159.421
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	239.13968
PM7_Total_Energy_ev	-5691.38615
PM7_Electronic_Energy_ev	-52493.67446
PM7_Dipole_Debye	36.61971
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.426
PM7_LUMO_Energy_ev	-4.021
PM7_COSMO_Area_square_ang	529
PM7_COSMO_Volue_cubic_ang	627.1
PM7_Electron_Affinity_ev	4.021
PM7_Ionization_Energy_ev	10.426
PM7_Energy_Gap_ev	6.405
PM7_Global_Hardness_ev	3.2025
PM7_Global_Softness_ev	0.312256049960968
PM7_Chemical_Potential_ev	-7.2235
PM7_Electronigativity_ev	7.2235
PM7_Back_Donation_Energy_ev	-0.800625
PM7_Electrophilicity_ev	8.146596760343481
OPENEYE_Name	4-(2,4-dichloro-5-methoxy-anilino)-7-[3-[(4-methylpiperazin-1-ium-1-yl)methyl]phenyl]quinoline-3-carbonitrile
SMILES	C(#N)c1cnc2cc(ccc2c1Nc3cc(c(cc3Cl)Cl)OC)c4cccc(c4)C[NH+]5CCN(CC5)C
Canonical_SMILES	N#Cc1cnc2c(c1Nc1cc(OC)c(cc1Cl)Cl)ccc(c2)c1cccc(c1)C[NH+]1CCN(CC1)C
InChI	1/C29H27Cl2N5O/c1-35-8-10-36(11-9-35)18-19-4-3-5-20(12-19)21-6-7-23-26(13-21)33-17-22(16-32)29(23)34-27-15-28(37-2)25(31)14-24(27)30/h3-7,12-15,17H,8-11,18H2,1-2H3,(H,33,34)/p+1/fC29H28Cl2N5O/h34,36H/q+1
InChI_3D	1S/C29H27Cl2N5O/c1-35-8-10-36(11-9-35)18-19-4-3-5-20(12-19)21-6-7-23-26(13-21)33-17-22(16-32)29(23)34-27-15-28(37-2)25(31)14-24(27)30/h3-7,12-15,17H,8-11,18H2,1-2H3,(H,33,34)/p+1
AuxInfo	1/1/N:27,28,2,6,4,5,3,23,24,25,26,7,8,10,9,1,11,29,16,14,15,12,13,21,22,17,18,20,19,36,37,30,31,34,32,33,35/E:(8,9)(10,11)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;s2;;;;;;s1d11;s3;s4d7;s5d8s14;d6s7;s8s13;d9;s12d13;s9;d10s18;s10d20;;;s23;s24;;;s16;t1;s11d17;s23s24s27;s25s26s29;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;s34;s33;/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;-.1186,6.3706,0;-1.4503,7.4824,0;-.7627,5.599,0;-2.0944,6.7108,0;.1754,8.0761,0;7.5719,-3.153,0;-1.7461,4.0154,0;5.2069,-1.017,0;2.6125,1.5125,0;-.4655,7.3085,0;-1.7538,5.7654,0;2.5941,-2.2553,0;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;.3134,6.6225,0;.2041,5.9887,0;-1.8837,7.7317,0;-1.2796,7.9524,0;-.3286,5.351,0;-.9307,5.1281,0;-2.5278,6.4614,0;-2.416,7.0937,0;.5592,7.7557,0;-.2084,8.3966,0;.4958,8.4599,0;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;-2.2462,5.6783,0;
Duplicates	CHEMBL102595_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102595_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102595_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102595_p7.sdf