CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185198_p0 (2526959)

Formula C₃₀H₂₈ClN₇O₂

MW 554.05

InChIKey ICYJWBLGLGCISW-WOPMAMTRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 73

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 5.68

logP 6.8974

PSA 113

MR 159.525

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 92.05316

PM7_Total_Energy_ev -6220.94481

PM7_Electronic_Energy_ev -60401.12839

PM7_Dipole_Debye 4.90447

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.295

PM7_LUMO_Energy_ev -1.693

PM7_COSMO_Area_square_ang 532.49

PM7_COSMO_Volue_cubic_ang 647.33

PM7_Electron_Affinity_ev 1.693

PM7_Ionization_Energy_ev 8.295

PM7_Energy_Gap_ev 6.602

PM7_Global_Hardness_ev 3.301

PM7_Global_Softness_ev 0.3029385034837928

PM7_Chemical_Potential_ev -4.994

PM7_Electronigativity_ev 4.994

PM7_Back_Donation_Energy_ev -0.82525

PM7_Electrophilicity_ev 3.777648591335959

OPENEYE_Name ~{N}-[4-(2-amino-6-benzyloxy-purin-9-yl)butyl]-6-chloro-2-methoxy-acridin-9-amine

SMILES c1ccc(cc1)COc2c3c(nc(n2)N)n(cn3)CCCCNc4c5ccc(cc5nc6c4cc(cc6)OC)Cl

Canonical_SMILES COc1ccc2c(c1)c(NCCCCn1cnc3c1nc(N)nc3OCc1ccccc1)c1c(n2)cc(cc1)Cl

InChI 1/C30H28ClN7O2/c1-39-21-10-12-24-23(16-21)26(22-11-9-20(31)15-25(22)35-24)33-13-5-6-14-38-18-34-27-28(38)36-30(32)37-29(27)40-17-19-7-3-2-4-8-19/h2-4,7-12,15-16,18H,5-6,13-14,17H2,1H3,(H,33,35)(H2,32,36,37)/f/h33H,32H2

InChI_3D 1S/C30H28ClN7O2/c1-39-21-10-12-24-23(16-21)26(22-11-9-20(31)15-25(22)35-24)33-13-5-6-14-38-18-34-27-28(38)36-30(32)37-29(27)40-17-19-7-3-2-4-8-19/h2-4,7-12,15-16,18H,5-6,13-14,17H2,1H3,(H,33,35)(H2,32,36,37)

AuxInfo 1/1/N:25,1,2,3,28,27,5,6,9,8,4,7,30,29,11,10,26,12,15,21,20,13,14,16,17,19,18,22,23,24,40,36,37,31,32,33,34,35,38,39/E:(3,4)(7,8)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;d7;d4;;;;s4;s10;d5s6;s7s14;s11d13;;s13d14;s8d10;s9d11;d18;s18;;;s15;;s27;s27;s28;d12s18;d16s17;s22d24;d23s24;s12s22s29;s24;s19s30;s20s25;s23s26;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s36;s36;s37;/rC:-8.9111,4.7705,0;-8.6074,5.7233,0;-8.2421,4.0272,0;.8679,.5079,0;-7.6248,5.9349,0;-7.2594,4.2388,0;4.3422,-1.5068,0;5.2158,-1.0053,0;;4.3415,.5094,0;.8679,-1.5033,0;-1.8483,5.7465,0;1.7358,0,0;3.4735,.0022,0;-6.9458,5.1938,0;3.4738,-1.0059,0;1.7371,-1.0057,0;-3.3351,5.0796,0;2.6012,.5067,0;5.2154,.0028,0;0,-1.0057,0;-2.6592,4.3331,0;-4.3195,4.8736,0;-3.947,3.1689,0;6.0824,1.5022,0;-5.9682,5.4044,0;-.0055,3.7497,0;.8618,3.2521,0;-.8729,4.2474,0;1.7292,2.7544,0;-2.8338,5.953,0;2.6038,-1.5046,0;-2.9694,3.3824,0;-4.6221,3.9145,0;-1.7403,4.7451,0;-4.2521,2.2166,0;2.5965,2.2567,0;6.0818,.5022,0;-4.9906,5.6149,0;-.8653,-1.507,0;-9.3999,4.6652,0;-8.9436,6.0934,0;-8.396,3.5514,0;.8679,1.0079,0;-7.473,6.4113,0;-6.925,3.8672,0;4.3417,-2.0068,0;5.6486,-1.2558,0;-.4337,.2487,0;4.3406,1.0094,0;.8677,-2.0033,0;-1.4776,6.0821,0;5.5824,1.5025,0;6.5824,1.5019,0;6.0828,2.0022,0;-6.0735,5.8932,0;-5.8629,4.9156,0;-.2544,3.3161,0;.2433,4.1834,0;1.1107,3.6857,0;.613,2.8184,0;-1.1217,3.8138,0;-.6241,4.6811,0;1.978,3.1881,0;1.4803,2.3207,0;-3.916,1.8464,0;-4.7408,2.1106,0;3.0289,2.5078,0;

Duplicates CHEMBL5185198_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185198_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185198_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185198_p0.sdf

Formula	C₃₀H₂₈ClN₇O₂
MW	554.05
InChIKey	ICYJWBLGLGCISW-WOPMAMTRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	73
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	5.68
logP	6.8974
PSA	113
MR	159.525
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	92.05316
PM7_Total_Energy_ev	-6220.94481
PM7_Electronic_Energy_ev	-60401.12839
PM7_Dipole_Debye	4.90447
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.295
PM7_LUMO_Energy_ev	-1.693
PM7_COSMO_Area_square_ang	532.49
PM7_COSMO_Volue_cubic_ang	647.33
PM7_Electron_Affinity_ev	1.693
PM7_Ionization_Energy_ev	8.295
PM7_Energy_Gap_ev	6.602
PM7_Global_Hardness_ev	3.301
PM7_Global_Softness_ev	0.3029385034837928
PM7_Chemical_Potential_ev	-4.994
PM7_Electronigativity_ev	4.994
PM7_Back_Donation_Energy_ev	-0.82525
PM7_Electrophilicity_ev	3.777648591335959
OPENEYE_Name	~{N}-[4-(2-amino-6-benzyloxy-purin-9-yl)butyl]-6-chloro-2-methoxy-acridin-9-amine
SMILES	c1ccc(cc1)COc2c3c(nc(n2)N)n(cn3)CCCCNc4c5ccc(cc5nc6c4cc(cc6)OC)Cl
Canonical_SMILES	COc1ccc2c(c1)c(NCCCCn1cnc3c1nc(N)nc3OCc1ccccc1)c1c(n2)cc(cc1)Cl
InChI	1/C30H28ClN7O2/c1-39-21-10-12-24-23(16-21)26(22-11-9-20(31)15-25(22)35-24)33-13-5-6-14-38-18-34-27-28(38)36-30(32)37-29(27)40-17-19-7-3-2-4-8-19/h2-4,7-12,15-16,18H,5-6,13-14,17H2,1H3,(H,33,35)(H2,32,36,37)/f/h33H,32H2
InChI_3D	1S/C30H28ClN7O2/c1-39-21-10-12-24-23(16-21)26(22-11-9-20(31)15-25(22)35-24)33-13-5-6-14-38-18-34-27-28(38)36-30(32)37-29(27)40-17-19-7-3-2-4-8-19/h2-4,7-12,15-16,18H,5-6,13-14,17H2,1H3,(H,33,35)(H2,32,36,37)
AuxInfo	1/1/N:25,1,2,3,28,27,5,6,9,8,4,7,30,29,11,10,26,12,15,21,20,13,14,16,17,19,18,22,23,24,40,36,37,31,32,33,34,35,38,39/E:(3,4)(7,8)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;d7;d4;;;;s4;s10;d5s6;s7s14;s11d13;;s13d14;s8d10;s9d11;d18;s18;;;s15;;s27;s27;s28;d12s18;d16s17;s22d24;d23s24;s12s22s29;s24;s19s30;s20s25;s23s26;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s36;s36;s37;/rC:-8.9111,4.7705,0;-8.6074,5.7233,0;-8.2421,4.0272,0;.8679,.5079,0;-7.6248,5.9349,0;-7.2594,4.2388,0;4.3422,-1.5068,0;5.2158,-1.0053,0;;4.3415,.5094,0;.8679,-1.5033,0;-1.8483,5.7465,0;1.7358,0,0;3.4735,.0022,0;-6.9458,5.1938,0;3.4738,-1.0059,0;1.7371,-1.0057,0;-3.3351,5.0796,0;2.6012,.5067,0;5.2154,.0028,0;0,-1.0057,0;-2.6592,4.3331,0;-4.3195,4.8736,0;-3.947,3.1689,0;6.0824,1.5022,0;-5.9682,5.4044,0;-.0055,3.7497,0;.8618,3.2521,0;-.8729,4.2474,0;1.7292,2.7544,0;-2.8338,5.953,0;2.6038,-1.5046,0;-2.9694,3.3824,0;-4.6221,3.9145,0;-1.7403,4.7451,0;-4.2521,2.2166,0;2.5965,2.2567,0;6.0818,.5022,0;-4.9906,5.6149,0;-.8653,-1.507,0;-9.3999,4.6652,0;-8.9436,6.0934,0;-8.396,3.5514,0;.8679,1.0079,0;-7.473,6.4113,0;-6.925,3.8672,0;4.3417,-2.0068,0;5.6486,-1.2558,0;-.4337,.2487,0;4.3406,1.0094,0;.8677,-2.0033,0;-1.4776,6.0821,0;5.5824,1.5025,0;6.5824,1.5019,0;6.0828,2.0022,0;-6.0735,5.8932,0;-5.8629,4.9156,0;-.2544,3.3161,0;.2433,4.1834,0;1.1107,3.6857,0;.613,2.8184,0;-1.1217,3.8138,0;-.6241,4.6811,0;1.978,3.1881,0;1.4803,2.3207,0;-3.916,1.8464,0;-4.7408,2.1106,0;3.0289,2.5078,0;
Duplicates	CHEMBL5185198_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185198_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185198_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185198_p0.sdf