CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102727_p7 (2848)

Formula C₃₀H₃₀Cl₂N₅O₂

MW 563.51

InChIKey ADOFRAKFUNLXFZ-JVLVTGAANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 69

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.24

logP 6.10538

PSA 85.85

MR 165.39

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 203.59641

PM7_Total_Energy_ev -6136.18004

PM7_Electronic_Energy_ev -56115.07258

PM7_Dipole_Debye 48.53839

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.122

PM7_LUMO_Energy_ev -4.083

PM7_COSMO_Area_square_ang 560.8

PM7_COSMO_Volue_cubic_ang 661.37

PM7_Electron_Affinity_ev 4.083

PM7_Ionization_Energy_ev 10.122

PM7_Energy_Gap_ev 6.039

PM7_Global_Hardness_ev 3.0195

PM7_Global_Softness_ev 0.3311806590495115

PM7_Chemical_Potential_ev -7.1025

PM7_Electronigativity_ev 7.1025

PM7_Back_Donation_Energy_ev -0.754875

PM7_Electrophilicity_ev 8.353288002980626

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

SMILES C(#N)c1cnc2cc(ccc2c1Nc3cc(c(cc3Cl)Cl)OC)c4ccc(cc4)CN5CC[NH+](CC5)CCO

Canonical_SMILES OCC[NH+]1CCN(CC1)Cc1ccc(cc1)c1ccc2c(c1)ncc(c2Nc1cc(OC)c(cc1Cl)Cl)C#N

InChI 1/C30H29Cl2N5O2/c1-39-29-16-28(25(31)15-26(29)32)35-30-23(17-33)18-34-27-14-22(6-7-24(27)30)21-4-2-20(3-5-21)19-37-10-8-36(9-11-37)12-13-38/h2-7,14-16,18,38H,8-13,19H2,1H3,(H,34,35)/p+1/fC30H30Cl2N5O2/h35-36H/q+1

InChI_3D 1S/C30H29Cl2N5O2/c1-39-29-16-28(25(31)15-26(29)32)35-30-23(17-33)18-34-27-14-22(6-7-24(27)30)21-4-2-20(3-5-21)19-37-10-8-36(9-11-37)12-13-38/h2-7,14-16,18,38H,8-13,19H2,1H3,(H,34,35)/p+1

AuxInfo 1/1/N:27,6,7,4,5,3,2,25,26,23,24,29,30,8,10,9,1,11,28,16,14,15,12,13,21,22,17,18,20,19,38,39,31,32,35,34,33,36,37/E:(2,3)(4,5)(8,9)(10,11)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;d4;s5;;;;;s1d11;s2;s4d5;s3d8s14;s6d7;s8s13;d9;s12d13;s9;d10s18;s10d20;;;s23;s24;;s16;;s29;t1;s11d17;s23s24s28;s25s26s29;s18s19;s30;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;s29;s29;s30;s30;s35;s36;s34;/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;-5.2097,2.9963,0;-4.3467,4.5012,0;-6.0816,3.4963,0;-5.2187,5.0012,0;7.5719,-3.153,0;-3.479,3.0038,0;-7.8123,4.1889,0;-8.7962,4.0104,0;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;-9.7802,3.832,0;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;-4.8864,2.6148,0;-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;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;-7.9015,4.6808,0;-7.7231,3.6969,0;-8.707,3.5184,0;-8.8855,4.5024,0;2.1597,-2.5029,0;-9.9489,3.3613,0;-6.2619,4.9708,0;

Duplicates CHEMBL102727_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102727_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102727_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102727_p7.sdf

Formula	C₃₀H₃₀Cl₂N₅O₂
MW	563.51
InChIKey	ADOFRAKFUNLXFZ-JVLVTGAANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	69
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.24
logP	6.10538
PSA	85.85
MR	165.39
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	203.59641
PM7_Total_Energy_ev	-6136.18004
PM7_Electronic_Energy_ev	-56115.07258
PM7_Dipole_Debye	48.53839
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.122
PM7_LUMO_Energy_ev	-4.083
PM7_COSMO_Area_square_ang	560.8
PM7_COSMO_Volue_cubic_ang	661.37
PM7_Electron_Affinity_ev	4.083
PM7_Ionization_Energy_ev	10.122
PM7_Energy_Gap_ev	6.039
PM7_Global_Hardness_ev	3.0195
PM7_Global_Softness_ev	0.3311806590495115
PM7_Chemical_Potential_ev	-7.1025
PM7_Electronigativity_ev	7.1025
PM7_Back_Donation_Energy_ev	-0.754875
PM7_Electrophilicity_ev	8.353288002980626
OPENEYE_Name	4-(2,4-dichloro-5-methoxy-anilino)-7-[4-[[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]methyl]phenyl]quinoline-3-carbonitrile
SMILES	C(#N)c1cnc2cc(ccc2c1Nc3cc(c(cc3Cl)Cl)OC)c4ccc(cc4)CN5CC[NH+](CC5)CCO
Canonical_SMILES	OCC[NH+]1CCN(CC1)Cc1ccc(cc1)c1ccc2c(c1)ncc(c2Nc1cc(OC)c(cc1Cl)Cl)C#N
InChI	1/C30H29Cl2N5O2/c1-39-29-16-28(25(31)15-26(29)32)35-30-23(17-33)18-34-27-14-22(6-7-24(27)30)21-4-2-20(3-5-21)19-37-10-8-36(9-11-37)12-13-38/h2-7,14-16,18,38H,8-13,19H2,1H3,(H,34,35)/p+1/fC30H30Cl2N5O2/h35-36H/q+1
InChI_3D	1S/C30H29Cl2N5O2/c1-39-29-16-28(25(31)15-26(29)32)35-30-23(17-33)18-34-27-14-22(6-7-24(27)30)21-4-2-20(3-5-21)19-37-10-8-36(9-11-37)12-13-38/h2-7,14-16,18,38H,8-13,19H2,1H3,(H,34,35)/p+1
AuxInfo	1/1/N:27,6,7,4,5,3,2,25,26,23,24,29,30,8,10,9,1,11,28,16,14,15,12,13,21,22,17,18,20,19,38,39,31,32,35,34,33,36,37/E:(2,3)(4,5)(8,9)(10,11)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;d4;s5;;;;;s1d11;s2;s4d5;s3d8s14;s6d7;s8s13;d9;s12d13;s9;d10s18;s10d20;;;s23;s24;;s16;;s29;t1;s11d17;s23s24s28;s25s26s29;s18s19;s30;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;s29;s29;s30;s30;s35;s36;s34;/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;-5.2097,2.9963,0;-4.3467,4.5012,0;-6.0816,3.4963,0;-5.2187,5.0012,0;7.5719,-3.153,0;-3.479,3.0038,0;-7.8123,4.1889,0;-8.7962,4.0104,0;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;-9.7802,3.832,0;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;-4.8864,2.6148,0;-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;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;-7.9015,4.6808,0;-7.7231,3.6969,0;-8.707,3.5184,0;-8.8855,4.5024,0;2.1597,-2.5029,0;-9.9489,3.3613,0;-6.2619,4.9708,0;
Duplicates	CHEMBL102727_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102727_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102727_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102727_p7.sdf