CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07967 (7478)

Formula C₂₃H₂₄N₈O

MW 428.5

InChIKey JJNKDTWKWYLERH-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.7

logP 4.29528

PSA 106.47

MR 120.632

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 128.94794

PM7_Total_Energy_ev -4931.09173

PM7_Electronic_Energy_ev -44523.56718

PM7_Dipole_Debye 2.39439

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.694

PM7_LUMO_Energy_ev -1.355

PM7_COSMO_Area_square_ang 438.65

PM7_COSMO_Volue_cubic_ang 517.15

PM7_Electron_Affinity_ev 1.355

PM7_Ionization_Energy_ev 8.694

PM7_Energy_Gap_ev 7.339

PM7_Global_Hardness_ev 3.6695

PM7_Global_Softness_ev 0.2725166916473634

PM7_Chemical_Potential_ev -5.0245

PM7_Electronigativity_ev 5.0245

PM7_Back_Donation_Energy_ev -0.917375

PM7_Electrophilicity_ev 3.4399237293909253

OPENEYE_Name 9-cyclopentyl-6-[2-(3-imidazol-1-ylpropoxy)anilino]purine-2-carbonitrile

SMILES C(#N)c1nc2c(c(n1)Nc3ccccc3OCCCn4ccnc4)ncn2C5CCCC5

Canonical_SMILES N#Cc1nc(Nc2ccccc2OCCCn2cncc2)c2c(n1)n(cn2)C1CCCC1

InChI 1/C23H24N8O/c24-14-20-28-22(21-23(29-20)31(16-26-21)17-6-1-2-7-17)27-18-8-3-4-9-19(18)32-13-5-11-30-12-10-25-15-30/h3-4,8-10,12,15-17H,1-2,5-7,11,13H2,(H,27,28,29)/f/h27H

InChI_3D 1S/C23H24N8O/c24-14-20-28-22(21-23(29-20)31(16-26-21)17-6-1-2-7-17)27-18-8-3-4-9-19(18)32-13-5-11-30-12-10-25-15-30/h3-4,8-10,12,15-17H,1-2,5-7,11,13H2,(H,27,28,29)

AuxInfo 1/1/N:16,17,2,3,21,18,19,4,5,6,22,7,23,1,8,9,20,12,13,10,11,15,14,24,25,26,31,28,27,29,30,32/E:(1,2)(6,7)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;;d6;;;s1;;d4;d5s12;d11;s11;;s16;s16;s17;s18s19;;s21;s21;t1;s6d8;d9s11;d10s14;s10d15;s7s8s22;s9s14s20;s12s15;s13s23;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s22;s22;s23;s23;s31;/rC:-1.7333,-2.0149,0;-2.6011,1.4948,0;-2.607,2.4948,0;-1.7351,.9948,0;-1.738,3,0;.4882,8.551,0;.796,7.5995,0;-.8236,7.5972,0;2.4178,-1.0115,0;-.868,-1.5137,0;.868,-.5079,0;-.866,1.5,0;-.8631,2.5051,0;.868,-1.515,0;;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;-.0044,5.0077,0;-.0074,6.0077,0;-.0015,4.0077,0;-2.5986,-2.5161,0;-.5132,8.5496,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;-.0103,7.0077,0;1.8258,-1.8263,0;0,1,0;.0015,3.0077,0;-3.0334,1.2435,0;-3.0411,2.7429,0;-1.7343,.4948,0;-1.7409,3.5,0;.782,8.9555,0;1.2718,7.4459,0;-1.2991,7.4427,0;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;.4956,5.0092,0;-.5044,5.0062,0;-.5074,6.0062,0;.4926,6.0092,0;.4985,4.0092,0;-.5015,4.0062,0;.433,1.25,0;

Duplicates DB07967

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07967.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07967.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07967.sdf

Formula	C₂₃H₂₄N₈O
MW	428.5
InChIKey	JJNKDTWKWYLERH-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.7
logP	4.29528
PSA	106.47
MR	120.632
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	128.94794
PM7_Total_Energy_ev	-4931.09173
PM7_Electronic_Energy_ev	-44523.56718
PM7_Dipole_Debye	2.39439
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.694
PM7_LUMO_Energy_ev	-1.355
PM7_COSMO_Area_square_ang	438.65
PM7_COSMO_Volue_cubic_ang	517.15
PM7_Electron_Affinity_ev	1.355
PM7_Ionization_Energy_ev	8.694
PM7_Energy_Gap_ev	7.339
PM7_Global_Hardness_ev	3.6695
PM7_Global_Softness_ev	0.2725166916473634
PM7_Chemical_Potential_ev	-5.0245
PM7_Electronigativity_ev	5.0245
PM7_Back_Donation_Energy_ev	-0.917375
PM7_Electrophilicity_ev	3.4399237293909253
OPENEYE_Name	9-cyclopentyl-6-[2-(3-imidazol-1-ylpropoxy)anilino]purine-2-carbonitrile
SMILES	C(#N)c1nc2c(c(n1)Nc3ccccc3OCCCn4ccnc4)ncn2C5CCCC5
Canonical_SMILES	N#Cc1nc(Nc2ccccc2OCCCn2cncc2)c2c(n1)n(cn2)C1CCCC1
InChI	1/C23H24N8O/c24-14-20-28-22(21-23(29-20)31(16-26-21)17-6-1-2-7-17)27-18-8-3-4-9-19(18)32-13-5-11-30-12-10-25-15-30/h3-4,8-10,12,15-17H,1-2,5-7,11,13H2,(H,27,28,29)/f/h27H
InChI_3D	1S/C23H24N8O/c24-14-20-28-22(21-23(29-20)31(16-26-21)17-6-1-2-7-17)27-18-8-3-4-9-19(18)32-13-5-11-30-12-10-25-15-30/h3-4,8-10,12,15-17H,1-2,5-7,11,13H2,(H,27,28,29)
AuxInfo	1/1/N:16,17,2,3,21,18,19,4,5,6,22,7,23,1,8,9,20,12,13,10,11,15,14,24,25,26,31,28,27,29,30,32/E:(1,2)(6,7)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;;d6;;;s1;;d4;d5s12;d11;s11;;s16;s16;s17;s18s19;;s21;s21;t1;s6d8;d9s11;d10s14;s10d15;s7s8s22;s9s14s20;s12s15;s13s23;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s22;s22;s23;s23;s31;/rC:-1.7333,-2.0149,0;-2.6011,1.4948,0;-2.607,2.4948,0;-1.7351,.9948,0;-1.738,3,0;.4882,8.551,0;.796,7.5995,0;-.8236,7.5972,0;2.4178,-1.0115,0;-.868,-1.5137,0;.868,-.5079,0;-.866,1.5,0;-.8631,2.5051,0;.868,-1.515,0;;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;-.0044,5.0077,0;-.0074,6.0077,0;-.0015,4.0077,0;-2.5986,-2.5161,0;-.5132,8.5496,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;-.0103,7.0077,0;1.8258,-1.8263,0;0,1,0;.0015,3.0077,0;-3.0334,1.2435,0;-3.0411,2.7429,0;-1.7343,.4948,0;-1.7409,3.5,0;.782,8.9555,0;1.2718,7.4459,0;-1.2991,7.4427,0;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;.4956,5.0092,0;-.5044,5.0062,0;-.5074,6.0062,0;.4926,6.0092,0;.4985,4.0092,0;-.5015,4.0062,0;.433,1.25,0;
Duplicates	DB07967
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07967.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07967.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07967.sdf