CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08233_t0 (7804)

Formula C₁₈H₂₁N₅O₂

MW 339.4

InChIKey RFSDQDHHBKYQOD-BDGWVKIONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.77

logP 3.8342

PSA 95.95

MR 96.4704

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.54825

PM7_Total_Energy_ev -4015.05207

PM7_Electronic_Energy_ev -31155.6045

PM7_Dipole_Debye 0.76931

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.353

PM7_LUMO_Energy_ev -0.666

PM7_COSMO_Area_square_ang 358.46

PM7_COSMO_Volue_cubic_ang 401.42

PM7_Electron_Affinity_ev 0.666

PM7_Ionization_Energy_ev 8.353

PM7_Energy_Gap_ev 7.687

PM7_Global_Hardness_ev 3.8435

PM7_Global_Softness_ev 0.2601795238714713

PM7_Chemical_Potential_ev -4.5095

PM7_Electronigativity_ev 4.5095

PM7_Back_Donation_Energy_ev -0.960875

PM7_Electrophilicity_ev 2.6454520944451674

OPENEYE_Name 4-[[6-(cyclohexylmethoxy)-9~{H}-purin-2-yl]amino]phenol

SMILES c1cc(ccc1Nc2nc3c(c(n2)OCC4CCCCC4)nc[nH]3)O

Canonical_SMILES Oc1ccc(cc1)Nc1nc(OCC2CCCCC2)c2c(n1)[nH]cn2

InChI 1/C18H21N5O2/c24-14-8-6-13(7-9-14)21-18-22-16-15(19-11-20-16)17(23-18)25-10-12-4-2-1-3-5-12/h6-9,11-12,24H,1-5,10H2,(H2,19,20,21,22,23)/f/h20-21H

InChI_3D 1S/C18H21N5O2/c24-14-8-6-13(7-9-14)21-18-22-16-15(19-11-20-16)17(23-18)25-10-12-4-2-1-3-5-12/h6-9,11-12,24H,1-5,10H2,(H2,19,20,21,22,23)

AuxInfo 1/1/N:12,13,14,15,16,1,2,3,4,18,5,17,7,8,6,9,10,11,19,22,23,20,21,24,25/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d6;s6;;;s12;s12;s13;s14;s15s16;s17;d5s6;s9d11;d10s11;s5s9;s7s11;s8;s10s18;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s22;s23;s24;/rC:-3.4639,-2.0199,0;-2.5985,-.5161,0;-4.3352,-1.5185,0;-3.4698,-.0147,0;2.4178,-1.0115,0;.868,-.5079,0;-2.6,-1.5161,0;-4.3425,-.5134,0;.868,-1.515,0;;-.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;-.866,1.5,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;-1.7333,-2.0149,0;-5.2092,-.0146,0;0,1,0;-3.4625,-2.5199,0;-2.1655,-.2661,0;-4.7671,-1.7704,0;-3.469,.4853,0;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,-2.3018,0;-1.7326,-2.5149,0;-5.6419,-.2652,0;

Duplicates DB08233_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08233_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08233_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08233_t0.sdf

Formula	C₁₈H₂₁N₅O₂
MW	339.4
InChIKey	RFSDQDHHBKYQOD-BDGWVKIONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.77
logP	3.8342
PSA	95.95
MR	96.4704
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.54825
PM7_Total_Energy_ev	-4015.05207
PM7_Electronic_Energy_ev	-31155.6045
PM7_Dipole_Debye	0.76931
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.353
PM7_LUMO_Energy_ev	-0.666
PM7_COSMO_Area_square_ang	358.46
PM7_COSMO_Volue_cubic_ang	401.42
PM7_Electron_Affinity_ev	0.666
PM7_Ionization_Energy_ev	8.353
PM7_Energy_Gap_ev	7.687
PM7_Global_Hardness_ev	3.8435
PM7_Global_Softness_ev	0.2601795238714713
PM7_Chemical_Potential_ev	-4.5095
PM7_Electronigativity_ev	4.5095
PM7_Back_Donation_Energy_ev	-0.960875
PM7_Electrophilicity_ev	2.6454520944451674
OPENEYE_Name	4-[[6-(cyclohexylmethoxy)-9~{H}-purin-2-yl]amino]phenol
SMILES	c1cc(ccc1Nc2nc3c(c(n2)OCC4CCCCC4)nc[nH]3)O
Canonical_SMILES	Oc1ccc(cc1)Nc1nc(OCC2CCCCC2)c2c(n1)[nH]cn2
InChI	1/C18H21N5O2/c24-14-8-6-13(7-9-14)21-18-22-16-15(19-11-20-16)17(23-18)25-10-12-4-2-1-3-5-12/h6-9,11-12,24H,1-5,10H2,(H2,19,20,21,22,23)/f/h20-21H
InChI_3D	1S/C18H21N5O2/c24-14-8-6-13(7-9-14)21-18-22-16-15(19-11-20-16)17(23-18)25-10-12-4-2-1-3-5-12/h6-9,11-12,24H,1-5,10H2,(H2,19,20,21,22,23)
AuxInfo	1/1/N:12,13,14,15,16,1,2,3,4,18,5,17,7,8,6,9,10,11,19,22,23,20,21,24,25/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d6;s6;;;s12;s12;s13;s14;s15s16;s17;d5s6;s9d11;d10s11;s5s9;s7s11;s8;s10s18;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s22;s23;s24;/rC:-3.4639,-2.0199,0;-2.5985,-.5161,0;-4.3352,-1.5185,0;-3.4698,-.0147,0;2.4178,-1.0115,0;.868,-.5079,0;-2.6,-1.5161,0;-4.3425,-.5134,0;.868,-1.515,0;;-.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;-.866,1.5,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;-1.7333,-2.0149,0;-5.2092,-.0146,0;0,1,0;-3.4625,-2.5199,0;-2.1655,-.2661,0;-4.7671,-1.7704,0;-3.469,.4853,0;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,-2.3018,0;-1.7326,-2.5149,0;-5.6419,-.2652,0;
Duplicates	DB08233_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08233_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08233_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08233_t0.sdf