CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102976_p7 (3082)

Formula C₂₀H₂₈N₇

MW 366.49

InChIKey ODHAWBQTVBHQON-PNJSSKJBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.97

logP 2.3874

PSA 72.1

MR 111.123

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 244.66792

PM7_Total_Energy_ev -4130.13533

PM7_Electronic_Energy_ev -36078.02491

PM7_Dipole_Debye 24.68862

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.245

PM7_LUMO_Energy_ev -4.313

PM7_COSMO_Area_square_ang 402.74

PM7_COSMO_Volue_cubic_ang 461.93

PM7_Electron_Affinity_ev 4.313

PM7_Ionization_Energy_ev 10.245

PM7_Energy_Gap_ev 5.932

PM7_Global_Hardness_ev 2.966

PM7_Global_Softness_ev 0.33715441672285906

PM7_Chemical_Potential_ev -7.279

PM7_Electronigativity_ev 7.279

PM7_Back_Donation_Energy_ev -0.7415

PM7_Electrophilicity_ev 8.931868004045853

OPENEYE_Name 2-[(6-anilino-9-cyclopentyl-purin-2-yl)amino]ethyl-dimethyl-ammonium

SMILES c1ccc(cc1)Nc2c3c(nc(n2)NCC[NH+](C)C)n(cn3)C4CCCC4

Canonical_SMILES C[NH+](CCNc1nc(Nc2ccccc2)c2c(n1)n(cn2)C1CCCC1)C

InChI 1/C20H27N7/c1-26(2)13-12-21-20-24-18(23-15-8-4-3-5-9-15)17-19(25-20)27(14-22-17)16-10-6-7-11-16/h3-5,8-9,14,16H,6-7,10-13H2,1-2H3,(H2,21,23,24,25)/p+1/fC20H28N7/h21,23,26H/q+1

InChI_3D 1S/C20H27N7/c1-26(2)13-12-21-20-24-18(23-15-8-4-3-5-9-15)17-19(25-20)27(14-22-17)16-10-6-7-11-16/h3-5,8-9,14,16H,6-7,10-13H2,1-2H3,(H2,21,23,24,25)/p+1

AuxInfo 1/1/N:17,18,1,2,3,12,13,4,5,14,15,19,20,6,8,16,7,10,9,11,26,21,25,23,22,27,24/E:(1,2)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCNNNNNNN+HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d7;s7;;;s12;s12;s13;s14s15;;;;s19;d6s7;s9d11;d10s11;s6s9s16;s8s10;s11s19;s17s18s20;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s25;s26;s27;/rC:-2.6071,2.5052,0;-2.61,1.5052,0;-1.7425,3.0077,0;-1.7395,1.0026,0;-.872,2.5051,0;2.4178,-1.0115,0;.868,-.5079,0;-.866,1.5,0;.868,-1.515,0;;-.868,-1.5137,0;1.2838,-4.6925,0;2.1981,-5.1015,0;1.3879,-3.6966,0;2.8701,-4.3549,0;2.3665,-3.4907,0;-.7291,-5.0135,0;-1.7277,-6.0149,0;-1.7319,-3.0149,0;-1.7305,-4.0149,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;-1.7333,-2.0149,0;-1.7291,-5.0149,0;-3.0401,2.7552,0;-3.0434,1.2558,0;-1.7432,3.5077,0;-1.7409,.5026,0;-.4397,2.7564,0;2.9178,-1.0115,0;1.1288,-5.1679,0;.7947,-4.5885,0;2.6025,-5.3956,0;1.9477,-5.5342,0;.8879,-3.6964,0;1.3362,-3.1992,0;3.2738,-4.0599,0;3.2052,-4.726,0;2.8229,-3.2864,0;-.7298,-4.5135,0;-.2291,-5.0128,0;-.7284,-5.5135,0;-1.2277,-6.0142,0;-2.2277,-6.0156,0;-1.727,-6.5149,0;-2.2319,-3.0156,0;-1.2319,-3.0142,0;-1.2305,-4.0142,0;-2.2305,-4.0156,0;.433,1.25,0;-2.1667,-1.7655,0;-2.2291,-5.0156,0;

Duplicates CHEMBL102976_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102976_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102976_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102976_p7.sdf

Formula	C₂₀H₂₈N₇
MW	366.49
InChIKey	ODHAWBQTVBHQON-PNJSSKJBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.97
logP	2.3874
PSA	72.1
MR	111.123
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	244.66792
PM7_Total_Energy_ev	-4130.13533
PM7_Electronic_Energy_ev	-36078.02491
PM7_Dipole_Debye	24.68862
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.245
PM7_LUMO_Energy_ev	-4.313
PM7_COSMO_Area_square_ang	402.74
PM7_COSMO_Volue_cubic_ang	461.93
PM7_Electron_Affinity_ev	4.313
PM7_Ionization_Energy_ev	10.245
PM7_Energy_Gap_ev	5.932
PM7_Global_Hardness_ev	2.966
PM7_Global_Softness_ev	0.33715441672285906
PM7_Chemical_Potential_ev	-7.279
PM7_Electronigativity_ev	7.279
PM7_Back_Donation_Energy_ev	-0.7415
PM7_Electrophilicity_ev	8.931868004045853
OPENEYE_Name	2-[(6-anilino-9-cyclopentyl-purin-2-yl)amino]ethyl-dimethyl-ammonium
SMILES	c1ccc(cc1)Nc2c3c(nc(n2)NCC[NH+](C)C)n(cn3)C4CCCC4
Canonical_SMILES	C[NH+](CCNc1nc(Nc2ccccc2)c2c(n1)n(cn2)C1CCCC1)C
InChI	1/C20H27N7/c1-26(2)13-12-21-20-24-18(23-15-8-4-3-5-9-15)17-19(25-20)27(14-22-17)16-10-6-7-11-16/h3-5,8-9,14,16H,6-7,10-13H2,1-2H3,(H2,21,23,24,25)/p+1/fC20H28N7/h21,23,26H/q+1
InChI_3D	1S/C20H27N7/c1-26(2)13-12-21-20-24-18(23-15-8-4-3-5-9-15)17-19(25-20)27(14-22-17)16-10-6-7-11-16/h3-5,8-9,14,16H,6-7,10-13H2,1-2H3,(H2,21,23,24,25)/p+1
AuxInfo	1/1/N:17,18,1,2,3,12,13,4,5,14,15,19,20,6,8,16,7,10,9,11,26,21,25,23,22,27,24/E:(1,2)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCNNNNNNN+HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d7;s7;;;s12;s12;s13;s14s15;;;;s19;d6s7;s9d11;d10s11;s6s9s16;s8s10;s11s19;s17s18s20;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s25;s26;s27;/rC:-2.6071,2.5052,0;-2.61,1.5052,0;-1.7425,3.0077,0;-1.7395,1.0026,0;-.872,2.5051,0;2.4178,-1.0115,0;.868,-.5079,0;-.866,1.5,0;.868,-1.515,0;;-.868,-1.5137,0;1.2838,-4.6925,0;2.1981,-5.1015,0;1.3879,-3.6966,0;2.8701,-4.3549,0;2.3665,-3.4907,0;-.7291,-5.0135,0;-1.7277,-6.0149,0;-1.7319,-3.0149,0;-1.7305,-4.0149,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;-1.7333,-2.0149,0;-1.7291,-5.0149,0;-3.0401,2.7552,0;-3.0434,1.2558,0;-1.7432,3.5077,0;-1.7409,.5026,0;-.4397,2.7564,0;2.9178,-1.0115,0;1.1288,-5.1679,0;.7947,-4.5885,0;2.6025,-5.3956,0;1.9477,-5.5342,0;.8879,-3.6964,0;1.3362,-3.1992,0;3.2738,-4.0599,0;3.2052,-4.726,0;2.8229,-3.2864,0;-.7298,-4.5135,0;-.2291,-5.0128,0;-.7284,-5.5135,0;-1.2277,-6.0142,0;-2.2277,-6.0156,0;-1.727,-6.5149,0;-2.2319,-3.0156,0;-1.2319,-3.0142,0;-1.2305,-4.0142,0;-2.2305,-4.0156,0;.433,1.25,0;-2.1667,-1.7655,0;-2.2291,-5.0156,0;
Duplicates	CHEMBL102976_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102976_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102976_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102976_p7.sdf