CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08241_t1 (7815)

Formula C₁₉H₂₂N₆O₂

MW 366.42

InChIKey RUUOIINPNMNPIU-SCXBUKRPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.41

logP 3.9278

PSA 118.81

MR 102.542

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.08738

PM7_Total_Energy_ev -4337.73912

PM7_Electronic_Energy_ev -34609.84979

PM7_Dipole_Debye 9.70996

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.712

PM7_LUMO_Energy_ev -0.907

PM7_COSMO_Area_square_ang 383.95

PM7_COSMO_Volue_cubic_ang 433.36

PM7_Electron_Affinity_ev 0.907

PM7_Ionization_Energy_ev 8.712

PM7_Energy_Gap_ev 7.805

PM7_Global_Hardness_ev 3.9025

PM7_Global_Softness_ev 0.25624599615631005

PM7_Chemical_Potential_ev -4.8095

PM7_Electronigativity_ev 4.8095

PM7_Back_Donation_Energy_ev -0.975625

PM7_Electrophilicity_ev 2.9636502562459963

OPENEYE_Name 4-[[6-(cyclohexylmethoxy)-7~{H}-purin-2-yl]amino]benzamide

SMILES c1cc(ccc1C(=O)N)Nc2nc3c(c(n2)OCC4CCCCC4)[nH]cn3

Canonical_SMILES NC(=O)c1ccc(cc1)Nc1nc(OCC2CCCCC2)c2c(n1)nc[nH]2

InChI 1/C19H22N6O2/c20-16(26)13-6-8-14(9-7-13)23-19-24-17-15(21-11-22-17)18(25-19)27-10-12-4-2-1-3-5-12/h6-9,11-12H,1-5,10H2,(H2,20,26)(H2,21,22,23,24,25)/f/h21,23H,20H2

InChI_3D 1S/C19H22N6O2/c20-16(26)13-6-8-14(9-7-13)23-19-24-17-15(21-11-22-17)18(25-19)27-10-12-4-2-1-3-5-12/h6-9,11-12H,1-5,10H2,(H2,20,26)(H2,21,22,23,24,25)

AuxInfo 1/1/N:13,14,15,16,17,1,2,3,4,19,5,18,6,8,7,12,9,10,11,24,20,23,25,21,22,26,27/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;s3d4;d7;s7;;s6;;s13;s13;s14;s15;s16s17;s18;s5s7;s9d11;d10s11;d5s9;s12;s8s11;d12;s10s19;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;s24;s24;s25;/rC:-3.4786,-.0096,0;-4.344,-1.5134,0;-2.6074,-.511,0;-3.4728,-2.0148,0;2.4178,-1.0115,0;-4.3425,-.5134,0;.868,-.5079,0;-2.6,-1.5161,0;.868,-1.515,0;;-.868,-1.5137,0;-5.2092,-.0146,0;-3.0654,4.2655,0;-2.0804,4.0928,0;-3.712,3.5026,0;-1.7385,3.1475,0;-3.37,2.5573,0;-2.3816,2.375,0;-.866,1.5,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;-6.0746,-.5158,0;-1.7333,-2.0149,0;-5.2106,.9854,0;0,1,0;-3.48,.4904,0;-4.777,-1.7634,0;-2.1755,-.2591,0;-3.4736,-2.5148,0;2.9178,-1.0115,0;-3.4977,4.5168,0;-2.894,4.7352,0;-2.0804,4.5928,0;-1.588,4.1791,0;-4.1457,3.2539,0;-4.0319,3.8869,0;-1.3055,3.3975,0;-1.4164,2.7651,0;-3.373,2.0573,0;-3.8628,2.4724,0;-2.5544,1.9058,0;-.616,1.933,0;-1.116,1.067,0;1.9803,.2786,0;-6.0739,-1.0158,0;-6.5079,-.2664,0;-1.7326,-2.5149,0;

Duplicates DB08241_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08241_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08241_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08241_t1.sdf

Formula	C₁₉H₂₂N₆O₂
MW	366.42
InChIKey	RUUOIINPNMNPIU-SCXBUKRPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.41
logP	3.9278
PSA	118.81
MR	102.542
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.08738
PM7_Total_Energy_ev	-4337.73912
PM7_Electronic_Energy_ev	-34609.84979
PM7_Dipole_Debye	9.70996
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.712
PM7_LUMO_Energy_ev	-0.907
PM7_COSMO_Area_square_ang	383.95
PM7_COSMO_Volue_cubic_ang	433.36
PM7_Electron_Affinity_ev	0.907
PM7_Ionization_Energy_ev	8.712
PM7_Energy_Gap_ev	7.805
PM7_Global_Hardness_ev	3.9025
PM7_Global_Softness_ev	0.25624599615631005
PM7_Chemical_Potential_ev	-4.8095
PM7_Electronigativity_ev	4.8095
PM7_Back_Donation_Energy_ev	-0.975625
PM7_Electrophilicity_ev	2.9636502562459963
OPENEYE_Name	4-[[6-(cyclohexylmethoxy)-7~{H}-purin-2-yl]amino]benzamide
SMILES	c1cc(ccc1C(=O)N)Nc2nc3c(c(n2)OCC4CCCCC4)[nH]cn3
Canonical_SMILES	NC(=O)c1ccc(cc1)Nc1nc(OCC2CCCCC2)c2c(n1)nc[nH]2
InChI	1/C19H22N6O2/c20-16(26)13-6-8-14(9-7-13)23-19-24-17-15(21-11-22-17)18(25-19)27-10-12-4-2-1-3-5-12/h6-9,11-12H,1-5,10H2,(H2,20,26)(H2,21,22,23,24,25)/f/h21,23H,20H2
InChI_3D	1S/C19H22N6O2/c20-16(26)13-6-8-14(9-7-13)23-19-24-17-15(21-11-22-17)18(25-19)27-10-12-4-2-1-3-5-12/h6-9,11-12H,1-5,10H2,(H2,20,26)(H2,21,22,23,24,25)
AuxInfo	1/1/N:13,14,15,16,17,1,2,3,4,19,5,18,6,8,7,12,9,10,11,24,20,23,25,21,22,26,27/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;s3d4;d7;s7;;s6;;s13;s13;s14;s15;s16s17;s18;s5s7;s9d11;d10s11;d5s9;s12;s8s11;d12;s10s19;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;s24;s24;s25;/rC:-3.4786,-.0096,0;-4.344,-1.5134,0;-2.6074,-.511,0;-3.4728,-2.0148,0;2.4178,-1.0115,0;-4.3425,-.5134,0;.868,-.5079,0;-2.6,-1.5161,0;.868,-1.515,0;;-.868,-1.5137,0;-5.2092,-.0146,0;-3.0654,4.2655,0;-2.0804,4.0928,0;-3.712,3.5026,0;-1.7385,3.1475,0;-3.37,2.5573,0;-2.3816,2.375,0;-.866,1.5,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;-6.0746,-.5158,0;-1.7333,-2.0149,0;-5.2106,.9854,0;0,1,0;-3.48,.4904,0;-4.777,-1.7634,0;-2.1755,-.2591,0;-3.4736,-2.5148,0;2.9178,-1.0115,0;-3.4977,4.5168,0;-2.894,4.7352,0;-2.0804,4.5928,0;-1.588,4.1791,0;-4.1457,3.2539,0;-4.0319,3.8869,0;-1.3055,3.3975,0;-1.4164,2.7651,0;-3.373,2.0573,0;-3.8628,2.4724,0;-2.5544,1.9058,0;-.616,1.933,0;-1.116,1.067,0;1.9803,.2786,0;-6.0739,-1.0158,0;-6.5079,-.2664,0;-1.7326,-2.5149,0;
Duplicates	DB08241_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08241_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08241_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08241_t1.sdf