CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102727_p0 (2847)

Formula C₃₀H₂₉Cl₂N₅O₂

MW 562.5

InChIKey ADOFRAKFUNLXFZ-CSKMVECVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.24

logP 5.89118

PSA 84.65

MR 164.428

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 59.45425

PM7_Total_Energy_ev -6129.11109

PM7_Electronic_Energy_ev -55626.93176

PM7_Dipole_Debye 9.03834

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.956

PM7_LUMO_Energy_ev -1.8

PM7_COSMO_Area_square_ang 559.52

PM7_COSMO_Volue_cubic_ang 656.73

PM7_Electron_Affinity_ev 1.8

PM7_Ionization_Energy_ev 8.956

PM7_Energy_Gap_ev 7.156

PM7_Global_Hardness_ev 3.578

PM7_Global_Softness_ev 0.27948574622694244

PM7_Chemical_Potential_ev -5.378

PM7_Electronigativity_ev 5.378

PM7_Back_Donation_Energy_ev -0.8945

PM7_Electrophilicity_ev 4.041766908887647

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

SMILES C(#N)c1cnc2cc(ccc2c1Nc3cc(c(cc3Cl)Cl)OC)c4ccc(cc4)CN5CCN(CC5)CCO

Canonical_SMILES OCCN1CCN(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)/f/h35H

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)

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:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-6.9579,4.9986,0;-7.8254,5.496,0;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;-8.6929,5.9935,0;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;-6.7092,5.4324,0;-7.2066,4.5649,0;-8.0741,5.0623,0;-7.5767,5.9298,0;2.1597,-2.5029,0;-9.1252,5.7422,0;

Duplicates CHEMBL102727_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102727_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102727_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102727_p0.sdf

Formula	C₃₀H₂₉Cl₂N₅O₂
MW	562.5
InChIKey	ADOFRAKFUNLXFZ-CSKMVECVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.24
logP	5.89118
PSA	84.65
MR	164.428
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	59.45425
PM7_Total_Energy_ev	-6129.11109
PM7_Electronic_Energy_ev	-55626.93176
PM7_Dipole_Debye	9.03834
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.956
PM7_LUMO_Energy_ev	-1.8
PM7_COSMO_Area_square_ang	559.52
PM7_COSMO_Volue_cubic_ang	656.73
PM7_Electron_Affinity_ev	1.8
PM7_Ionization_Energy_ev	8.956
PM7_Energy_Gap_ev	7.156
PM7_Global_Hardness_ev	3.578
PM7_Global_Softness_ev	0.27948574622694244
PM7_Chemical_Potential_ev	-5.378
PM7_Electronigativity_ev	5.378
PM7_Back_Donation_Energy_ev	-0.8945
PM7_Electrophilicity_ev	4.041766908887647
OPENEYE_Name	4-(2,4-dichloro-5-methoxy-anilino)-7-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]quinoline-3-carbonitrile
SMILES	C(#N)c1cnc2cc(ccc2c1Nc3cc(c(cc3Cl)Cl)OC)c4ccc(cc4)CN5CCN(CC5)CCO
Canonical_SMILES	OCCN1CCN(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)/f/h35H
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)
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:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-6.9579,4.9986,0;-7.8254,5.496,0;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;-8.6929,5.9935,0;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;-6.7092,5.4324,0;-7.2066,4.5649,0;-8.0741,5.0623,0;-7.5767,5.9298,0;2.1597,-2.5029,0;-9.1252,5.7422,0;
Duplicates	CHEMBL102727_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102727_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102727_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102727_p0.sdf