CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08247_t1 (7823)

Formula C₁₅H₂₃N₅O

MW 289.38

InChIKey JABXNQUXGJTKRO-QDYITYEQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.35

logP 3.5988

PSA 89.71

MR 83.8881

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.37913

PM7_Total_Energy_ev -3379.10624

PM7_Electronic_Energy_ev -25479.84988

PM7_Dipole_Debye 5.55551

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.648

PM7_LUMO_Energy_ev -0.358

PM7_COSMO_Area_square_ang 331.16

PM7_COSMO_Volue_cubic_ang 356.21

PM7_Electron_Affinity_ev 0.358

PM7_Ionization_Energy_ev 8.648

PM7_Energy_Gap_ev 8.29

PM7_Global_Hardness_ev 4.145

PM7_Global_Softness_ev 0.24125452352231605

PM7_Chemical_Potential_ev -4.503

PM7_Electronigativity_ev 4.503

PM7_Back_Donation_Energy_ev -1.03625

PM7_Electrophilicity_ev 2.4459600723763573

OPENEYE_Name 6-(cyclohexylmethoxy)-8-isopropyl-7~{H}-purin-2-amine

SMILES c12c(nc(nc1OCC3CCCCC3)N)nc([nH]2)C(C)C

Canonical_SMILES Nc1nc(OCC2CCCCC2)c2c(n1)nc([nH]2)C(C)C

InChI 1/C15H23N5O/c1-9(2)12-17-11-13(18-12)19-15(16)20-14(11)21-8-10-6-4-3-5-7-10/h9-10H,3-8H2,1-2H3,(H3,16,17,18,19,20)/f/h17H,16H2

InChI_3D 1S/C15H23N5O/c1-9(2)12-17-11-13(18-12)19-15(16)20-14(11)21-8-10-6-4-3-5-7-10/h9-10H,3-8H2,1-2H3,(H3,16,17,18,19,20)

AuxInfo 1/1/N:12,13,6,7,8,9,10,14,15,11,1,4,2,3,5,20,16,19,17,18,21/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s6;s6;s7;s8;s9s10;;;s11;s4s12s13;s1s4;s2d5;d3s5;s2d4;s5;s3s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s16;s20;s20;/rC:.868,-.5079,0;.868,-1.515,0;;2.4178,-1.0115,0;-.868,-1.5137,0;-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;4.1679,-2.0114,0;4.1677,-.0114,0;-.866,1.5,0;4.1678,-1.0114,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;-1.7333,-2.0149,0;0,1,0;-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;3.6679,-2.0114,0;4.6679,-2.0114,0;4.1679,-2.5114,0;4.6677,-.0114,0;3.6677,-.0114,0;4.1677,.4886,0;-.616,1.933,0;-1.116,1.067,0;4.6678,-1.0114,0;1.9803,.2786,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;

Duplicates DB08247_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08247_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08247_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08247_t1.sdf

Formula	C₁₅H₂₃N₅O
MW	289.38
InChIKey	JABXNQUXGJTKRO-QDYITYEQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.35
logP	3.5988
PSA	89.71
MR	83.8881
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.37913
PM7_Total_Energy_ev	-3379.10624
PM7_Electronic_Energy_ev	-25479.84988
PM7_Dipole_Debye	5.55551
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.648
PM7_LUMO_Energy_ev	-0.358
PM7_COSMO_Area_square_ang	331.16
PM7_COSMO_Volue_cubic_ang	356.21
PM7_Electron_Affinity_ev	0.358
PM7_Ionization_Energy_ev	8.648
PM7_Energy_Gap_ev	8.29
PM7_Global_Hardness_ev	4.145
PM7_Global_Softness_ev	0.24125452352231605
PM7_Chemical_Potential_ev	-4.503
PM7_Electronigativity_ev	4.503
PM7_Back_Donation_Energy_ev	-1.03625
PM7_Electrophilicity_ev	2.4459600723763573
OPENEYE_Name	6-(cyclohexylmethoxy)-8-isopropyl-7~{H}-purin-2-amine
SMILES	c12c(nc(nc1OCC3CCCCC3)N)nc([nH]2)C(C)C
Canonical_SMILES	Nc1nc(OCC2CCCCC2)c2c(n1)nc([nH]2)C(C)C
InChI	1/C15H23N5O/c1-9(2)12-17-11-13(18-12)19-15(16)20-14(11)21-8-10-6-4-3-5-7-10/h9-10H,3-8H2,1-2H3,(H3,16,17,18,19,20)/f/h17H,16H2
InChI_3D	1S/C15H23N5O/c1-9(2)12-17-11-13(18-12)19-15(16)20-14(11)21-8-10-6-4-3-5-7-10/h9-10H,3-8H2,1-2H3,(H3,16,17,18,19,20)
AuxInfo	1/1/N:12,13,6,7,8,9,10,14,15,11,1,4,2,3,5,20,16,19,17,18,21/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s6;s6;s7;s8;s9s10;;;s11;s4s12s13;s1s4;s2d5;d3s5;s2d4;s5;s3s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s16;s20;s20;/rC:.868,-.5079,0;.868,-1.515,0;;2.4178,-1.0115,0;-.868,-1.5137,0;-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;4.1679,-2.0114,0;4.1677,-.0114,0;-.866,1.5,0;4.1678,-1.0114,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;-1.7333,-2.0149,0;0,1,0;-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;3.6679,-2.0114,0;4.6679,-2.0114,0;4.1679,-2.5114,0;4.6677,-.0114,0;3.6677,-.0114,0;4.1677,.4886,0;-.616,1.933,0;-1.116,1.067,0;4.6678,-1.0114,0;1.9803,.2786,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;
Duplicates	DB08247_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08247_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08247_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08247_t1.sdf