CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188322_p7 (2530294)

Formula C₂₃H₃₁N₈O

MW 435.55

InChIKey MENVZXUPTOFKRC-OLLMNIDLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.52

logP 3.5952

PSA 138.39

MR 126.529

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 187.21987

PM7_Total_Energy_ev -5021.86432

PM7_Electronic_Energy_ev -46630.1689

PM7_Dipole_Debye 36.91089

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.253

PM7_LUMO_Energy_ev -3.816

PM7_COSMO_Area_square_ang 446.07

PM7_COSMO_Volue_cubic_ang 532.03

PM7_Electron_Affinity_ev 3.816

PM7_Ionization_Energy_ev 10.253

PM7_Energy_Gap_ev 6.437

PM7_Global_Hardness_ev 3.2185

PM7_Global_Softness_ev 0.31070374398011497

PM7_Chemical_Potential_ev -7.0345

PM7_Electronigativity_ev 7.0345

PM7_Back_Donation_Energy_ev -0.804625

PM7_Electrophilicity_ev 7.687461589249651

OPENEYE_Name [4-[[6-(4-carbamoylanilino)-9-cyclopentyl-purin-2-yl]amino]cyclohexyl]ammonium

SMILES c1cc(ccc1C(=O)N)Nc2c3c(nc(n2)NC4CCC(CC4)[NH3+])n(cn3)C5CCCC5

Canonical_SMILES [NH3+][C@@H]1CC[C@H](CC1)Nc1nc(Nc2ccc(cc2)C(=O)N)c2c(n1)n(cn2)C1CCCC1

InChI 1/C23H30N8O/c24-15-7-11-17(12-8-15)28-23-29-21(27-16-9-5-14(6-10-16)20(25)32)19-22(30-23)31(13-26-19)18-3-1-2-4-18/h5-6,9-10,13,15,17-18H,1-4,7-8,11-12,24H2,(H2,25,32)(H2,27,28,29,30)/p+1/fC23H31N8O/h24,27-28H,25H2/q+1

InChI_3D 1S/C23H30N8O/c24-15-7-11-17(12-8-15)28-23-29-21(27-16-9-5-14(6-10-16)20(25)32)19-22(30-23)31(13-26-19)18-3-1-2-4-18/h5-6,9-10,13,15,17-18H,1-4,7-8,11-12,24H2,(H2,25,32)(H2,27,28,29,30)/p+1/t15-,17-

AuxInfo 1/1/N:13,14,15,16,1,2,17,18,3,4,19,20,5,6,22,8,23,21,7,12,10,9,11,29,28,24,30,31,26,25,27,32/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;s3d4;d7;s7;;s6;;s13;s13;s14;;;s17;s18;s15s16;s17s18;s19s20;d5s7;s9d11;d10s11;s5s9s21;s12;s22;s8s10;s11s23;d12;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s28;s28;s29;s29;s30;s31;s29;/rC:-2.61,1.5052,0;-1.7425,3.0077,0;-1.7395,1.0026,0;-.872,2.5051,0;2.4178,-1.0115,0;-2.6071,2.5052,0;.868,-.5079,0;-.866,1.5,0;.868,-1.515,0;;-.868,-1.5137,0;-3.4731,3.0052,0;1.2838,-4.6925,0;2.1981,-5.1015,0;1.3879,-3.6966,0;2.8701,-4.3549,0;-4.5845,-3.0136,0;-4.8916,-1.306,0;-3.5952,-2.8357,0;-3.9022,-1.1281,0;2.3665,-3.4907,0;-5.2277,-2.2478,0;-3.249,-1.892,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;-3.4731,4.0052,0;-6.747,-1.3794,0;0,1,0;-2.3823,-2.3908,0;-4.3391,2.5052,0;-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;-5.0172,-3.2642,0;-4.4124,-3.483,0;-4.8937,-.806,0;-5.3844,-1.2217,0;-3.5945,-3.3357,0;-3.1029,-2.9228,0;-3.4711,-.8749,0;-4.0758,-.6591,0;2.8229,-3.2864,0;-5.5482,-2.6316,0;-2.9297,-1.5073,0;-3.0401,4.2552,0;-3.9061,4.2552,0;-6.4989,-.9453,0;-6.9952,-1.8135,0;.433,1.25,0;-2.3816,-2.8908,0;-7.1811,-1.1313,0;

Duplicates CHEMBL5188322_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188322_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188322_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188322_p7.sdf

Formula	C₂₃H₃₁N₈O
MW	435.55
InChIKey	MENVZXUPTOFKRC-OLLMNIDLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.52
logP	3.5952
PSA	138.39
MR	126.529
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	187.21987
PM7_Total_Energy_ev	-5021.86432
PM7_Electronic_Energy_ev	-46630.1689
PM7_Dipole_Debye	36.91089
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.253
PM7_LUMO_Energy_ev	-3.816
PM7_COSMO_Area_square_ang	446.07
PM7_COSMO_Volue_cubic_ang	532.03
PM7_Electron_Affinity_ev	3.816
PM7_Ionization_Energy_ev	10.253
PM7_Energy_Gap_ev	6.437
PM7_Global_Hardness_ev	3.2185
PM7_Global_Softness_ev	0.31070374398011497
PM7_Chemical_Potential_ev	-7.0345
PM7_Electronigativity_ev	7.0345
PM7_Back_Donation_Energy_ev	-0.804625
PM7_Electrophilicity_ev	7.687461589249651
OPENEYE_Name	[4-[[6-(4-carbamoylanilino)-9-cyclopentyl-purin-2-yl]amino]cyclohexyl]ammonium
SMILES	c1cc(ccc1C(=O)N)Nc2c3c(nc(n2)NC4CCC(CC4)[NH3+])n(cn3)C5CCCC5
Canonical_SMILES	[NH3+][C@@H]1CC[C@H](CC1)Nc1nc(Nc2ccc(cc2)C(=O)N)c2c(n1)n(cn2)C1CCCC1
InChI	1/C23H30N8O/c24-15-7-11-17(12-8-15)28-23-29-21(27-16-9-5-14(6-10-16)20(25)32)19-22(30-23)31(13-26-19)18-3-1-2-4-18/h5-6,9-10,13,15,17-18H,1-4,7-8,11-12,24H2,(H2,25,32)(H2,27,28,29,30)/p+1/fC23H31N8O/h24,27-28H,25H2/q+1
InChI_3D	1S/C23H30N8O/c24-15-7-11-17(12-8-15)28-23-29-21(27-16-9-5-14(6-10-16)20(25)32)19-22(30-23)31(13-26-19)18-3-1-2-4-18/h5-6,9-10,13,15,17-18H,1-4,7-8,11-12,24H2,(H2,25,32)(H2,27,28,29,30)/p+1/t15-,17-
AuxInfo	1/1/N:13,14,15,16,1,2,17,18,3,4,19,20,5,6,22,8,23,21,7,12,10,9,11,29,28,24,30,31,26,25,27,32/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;s3d4;d7;s7;;s6;;s13;s13;s14;;;s17;s18;s15s16;s17s18;s19s20;d5s7;s9d11;d10s11;s5s9s21;s12;s22;s8s10;s11s23;d12;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s28;s28;s29;s29;s30;s31;s29;/rC:-2.61,1.5052,0;-1.7425,3.0077,0;-1.7395,1.0026,0;-.872,2.5051,0;2.4178,-1.0115,0;-2.6071,2.5052,0;.868,-.5079,0;-.866,1.5,0;.868,-1.515,0;;-.868,-1.5137,0;-3.4731,3.0052,0;1.2838,-4.6925,0;2.1981,-5.1015,0;1.3879,-3.6966,0;2.8701,-4.3549,0;-4.5845,-3.0136,0;-4.8916,-1.306,0;-3.5952,-2.8357,0;-3.9022,-1.1281,0;2.3665,-3.4907,0;-5.2277,-2.2478,0;-3.249,-1.892,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;-3.4731,4.0052,0;-6.747,-1.3794,0;0,1,0;-2.3823,-2.3908,0;-4.3391,2.5052,0;-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;-5.0172,-3.2642,0;-4.4124,-3.483,0;-4.8937,-.806,0;-5.3844,-1.2217,0;-3.5945,-3.3357,0;-3.1029,-2.9228,0;-3.4711,-.8749,0;-4.0758,-.6591,0;2.8229,-3.2864,0;-5.5482,-2.6316,0;-2.9297,-1.5073,0;-3.0401,4.2552,0;-3.9061,4.2552,0;-6.4989,-.9453,0;-6.9952,-1.8135,0;.433,1.25,0;-2.3816,-2.8908,0;-7.1811,-1.1313,0;
Duplicates	CHEMBL5188322_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188322_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188322_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188322_p7.sdf