CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100645_s0_p0_t1 (690)

Formula C₂₀H₂₇N₆O

MW 367.47

InChIKey CIZRRCQYINMIDW-HKSIYELBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

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 2.2

logP 2.7584

PSA 87.89

MR 110.027

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 212.5929

PM7_Total_Energy_ev -4225.11504

PM7_Electronic_Energy_ev -36253.41292

PM7_Dipole_Debye 7.47299

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.132

PM7_LUMO_Energy_ev -5.705

PM7_COSMO_Area_square_ang 405.98

PM7_COSMO_Volue_cubic_ang 462.32

PM7_Electron_Affinity_ev 5.705

PM7_Ionization_Energy_ev 12.132

PM7_Energy_Gap_ev 6.427

PM7_Global_Hardness_ev 3.2135

PM7_Global_Softness_ev 0.3111871790882216

PM7_Chemical_Potential_ev -8.9185

PM7_Electronigativity_ev 8.9185

PM7_Back_Donation_Energy_ev -0.803375

PM7_Electrophilicity_ev 12.375858448731913

OPENEYE_Name (2~{R})-2-[[6-(benzylamino)-9-isopropyl-8-methylene-purin-9-ium-2-yl]amino]butan-1-ol

SMILES c1ccc(cc1)CNc2c3=NC(=C)[N+](=c3nc(n2)NC(CC)CO)C(C)C

Canonical_SMILES CC[C@@H](Nc1nc(NCc2ccccc2)c2c(n1)n(C(C)C)c(=C)n2)CO

InChI 1/C20H26N6O/c1-5-16(12-27)23-20-24-18(21-11-15-9-7-6-8-10-15)17-19(25-20)26(13(2)3)14(4)22-17/h6-10,13,16,27H,4-5,11-12H2,1-3H3,(H,21,23,24)/p+1/fC20H27N6O/h21,23H/q+1

InChI_3D 1S/C20H27N6O/c1-5-16(12-27)23-20-24-18(21-11-15-9-7-6-8-10-15)17-19(25-20)26(13(2)3)14(4)22-17/h6-10,13,16,27H,4-5,11-12H2,1-3H3,(H2,21,23,24,25)/t16-/m1/s1

AuxInfo 1/5/N:13,14,15,12,17,1,2,3,4,5,16,18,19,10,6,20,7,8,9,11,25,21,26,22,23,24,27/E:(2,3)(7,8)(9,10)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCNNNN+NNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;;;d10;;;;s6;s13;;s14s15;s17s18;d7s10;d8s11;s9d11;d9s10s19;s8s16;s11s20;s18;s1;s2;s3;s4;s5;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s25;s26;s27;/rC:3.4731,3.0052,0;2.6085,3.5077,0;3.476,2.0052,0;1.738,3.0051,0;2.6055,1.5026,0;1.7321,2,0;.868,-.5079,0;;.868,-1.515,0;2.4178,-1.0115,0;-.868,-1.5137,0;4.1678,-1.0114,0;-4.2466,-3.6255,0;1.1837,-3.0863,0;3.0858,-2.4684,0;.866,1.5,0;-3.7478,-2.7588,0;-2.7503,-1.0253,0;2.1348,-2.7774,0;-3.249,-1.892,0;1.8258,-.1969,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-1.8263,0;0,1,0;-2.3823,-2.3908,0;-2.2515,-.1586,0;3.9061,3.2552,0;2.6092,4.0077,0;3.9094,1.7558,0;1.3057,3.2564,0;2.607,1.0026,0;4.4178,-.5784,0;4.4178,-1.4444,0;-3.8133,-3.8749,0;-4.68,-3.3761,0;-4.496,-4.0589,0;1.3382,-3.5619,0;1.0292,-2.6108,0;.7082,-3.2408,0;2.9314,-1.9929,0;3.2403,-2.9439,0;3.5614,-2.3139,0;.616,1.933,0;1.116,1.067,0;-3.3145,-3.0082,0;-4.1812,-2.5094,0;-3.1836,-.7759,0;-2.3169,-1.2747,0;2.2893,-3.2529,0;-3.6824,-1.6426,0;-.433,1.25,0;-2.3816,-2.8908,0;-2.5021,.2741,0;

Duplicates CHEMBL100645_s0_p0_t1;CHEMBL100645_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100645_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100645_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100645_s0_p0_t1.sdf

Formula	C₂₀H₂₇N₆O
MW	367.47
InChIKey	CIZRRCQYINMIDW-HKSIYELBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
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	2.2
logP	2.7584
PSA	87.89
MR	110.027
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	212.5929
PM7_Total_Energy_ev	-4225.11504
PM7_Electronic_Energy_ev	-36253.41292
PM7_Dipole_Debye	7.47299
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.132
PM7_LUMO_Energy_ev	-5.705
PM7_COSMO_Area_square_ang	405.98
PM7_COSMO_Volue_cubic_ang	462.32
PM7_Electron_Affinity_ev	5.705
PM7_Ionization_Energy_ev	12.132
PM7_Energy_Gap_ev	6.427
PM7_Global_Hardness_ev	3.2135
PM7_Global_Softness_ev	0.3111871790882216
PM7_Chemical_Potential_ev	-8.9185
PM7_Electronigativity_ev	8.9185
PM7_Back_Donation_Energy_ev	-0.803375
PM7_Electrophilicity_ev	12.375858448731913
OPENEYE_Name	(2~{R})-2-[[6-(benzylamino)-9-isopropyl-8-methylene-purin-9-ium-2-yl]amino]butan-1-ol
SMILES	c1ccc(cc1)CNc2c3=NC(=C)[N+](=c3nc(n2)NC(CC)CO)C(C)C
Canonical_SMILES	CC[C@@H](Nc1nc(NCc2ccccc2)c2c(n1)n(C(C)C)c(=C)n2)CO
InChI	1/C20H26N6O/c1-5-16(12-27)23-20-24-18(21-11-15-9-7-6-8-10-15)17-19(25-20)26(13(2)3)14(4)22-17/h6-10,13,16,27H,4-5,11-12H2,1-3H3,(H,21,23,24)/p+1/fC20H27N6O/h21,23H/q+1
InChI_3D	1S/C20H27N6O/c1-5-16(12-27)23-20-24-18(21-11-15-9-7-6-8-10-15)17-19(25-20)26(13(2)3)14(4)22-17/h6-10,13,16,27H,4-5,11-12H2,1-3H3,(H2,21,23,24,25)/t16-/m1/s1
AuxInfo	1/5/N:13,14,15,12,17,1,2,3,4,5,16,18,19,10,6,20,7,8,9,11,25,21,26,22,23,24,27/E:(2,3)(7,8)(9,10)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCNNNN+NNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;;;d10;;;;s6;s13;;s14s15;s17s18;d7s10;d8s11;s9d11;d9s10s19;s8s16;s11s20;s18;s1;s2;s3;s4;s5;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s25;s26;s27;/rC:3.4731,3.0052,0;2.6085,3.5077,0;3.476,2.0052,0;1.738,3.0051,0;2.6055,1.5026,0;1.7321,2,0;.868,-.5079,0;;.868,-1.515,0;2.4178,-1.0115,0;-.868,-1.5137,0;4.1678,-1.0114,0;-4.2466,-3.6255,0;1.1837,-3.0863,0;3.0858,-2.4684,0;.866,1.5,0;-3.7478,-2.7588,0;-2.7503,-1.0253,0;2.1348,-2.7774,0;-3.249,-1.892,0;1.8258,-.1969,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-1.8263,0;0,1,0;-2.3823,-2.3908,0;-2.2515,-.1586,0;3.9061,3.2552,0;2.6092,4.0077,0;3.9094,1.7558,0;1.3057,3.2564,0;2.607,1.0026,0;4.4178,-.5784,0;4.4178,-1.4444,0;-3.8133,-3.8749,0;-4.68,-3.3761,0;-4.496,-4.0589,0;1.3382,-3.5619,0;1.0292,-2.6108,0;.7082,-3.2408,0;2.9314,-1.9929,0;3.2403,-2.9439,0;3.5614,-2.3139,0;.616,1.933,0;1.116,1.067,0;-3.3145,-3.0082,0;-4.1812,-2.5094,0;-3.1836,-.7759,0;-2.3169,-1.2747,0;2.2893,-3.2529,0;-3.6824,-1.6426,0;-.433,1.25,0;-2.3816,-2.8908,0;-2.5021,.2741,0;
Duplicates	CHEMBL100645_s0_p0_t1;CHEMBL100645_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100645_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100645_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100645_s0_p0_t1.sdf