CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07340_t0 (6768)

Formula C₂₁H₂₇N₇O

MW 393.49

InChIKey ZFLJHSQHILSNCM-ORKIEBPJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.6

logP 3.8887

PSA 90.99

MR 118.181

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 56.22083

PM7_Total_Energy_ev -4541.57847

PM7_Electronic_Energy_ev -39495.87591

PM7_Dipole_Debye 0.61112

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.651

PM7_LUMO_Energy_ev -0.243

PM7_COSMO_Area_square_ang 408.87

PM7_COSMO_Volue_cubic_ang 471.43

PM7_Electron_Affinity_ev 0.243

PM7_Ionization_Energy_ev 7.651

PM7_Energy_Gap_ev 7.408

PM7_Global_Hardness_ev 3.704

PM7_Global_Softness_ev 0.26997840172786175

PM7_Chemical_Potential_ev -3.947

PM7_Electronigativity_ev 3.947

PM7_Back_Donation_Energy_ev -0.926

PM7_Electrophilicity_ev 2.102970977321814

OPENEYE_Name ~{N}6-cyclohexyl-~{N}2-(4-morpholinophenyl)-9~{H}-purine-2,6-diamine

SMILES c1cc(ccc1N2CCOCC2)Nc3nc4c(c(n3)NC5CCCCC5)nc[nH]4

Canonical_SMILES C1CCC(CC1)Nc1nc(Nc2ccc(cc2)N2CCOCC2)nc2c1nc[nH]2

InChI 1/C21H27N7O/c1-2-4-15(5-3-1)24-20-18-19(23-14-22-18)26-21(27-20)25-16-6-8-17(9-7-16)28-10-12-29-13-11-28/h6-9,14-15H,1-5,10-13H2,(H3,22,23,24,25,26,27)/f/h23-25H

InChI_3D 1S/C21H27N7O/c1-2-4-15(5-3-1)24-20-18-19(23-14-22-18)26-21(27-20)25-16-6-8-17(9-7-16)28-10-12-29-13-11-28/h6-9,14-15H,1-5,10-13H2,(H3,22,23,24,25,26,27)

AuxInfo 1/1/N:12,13,14,15,16,3,4,1,2,17,18,19,20,5,21,8,7,6,9,10,11,22,25,28,27,23,24,26,29/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d6;s6;;;s12;s12;s13;s14;;;s17;s18;s15s16;d5s6;s9d11;d10s11;s5s9;s7s17s18;s8s11;s10s21;s19s20;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s25;s27;s28;/rC:-3.4786,-.0096,0;-4.344,-1.5134,0;-2.6074,-.511,0;-3.4728,-2.0148,0;2.4178,-1.0115,0;.868,-.5079,0;-4.3425,-.5134,0;-2.6,-1.5161,0;.868,-1.515,0;;-.868,-1.5137,0;-2.1994,3.7655,0;-1.2144,3.5928,0;-2.846,3.0026,0;-.8725,2.6475,0;-2.504,2.0573,0;-6.0731,-.5183,0;-5.2077,.9854,0;-6.9444,-.0169,0;-6.079,1.4868,0;-1.5155,1.875,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;-5.2092,-.0146,0;-1.7333,-2.0149,0;0,1,0;-6.9517,.9882,0;-3.48,.4904,0;-4.777,-1.7634,0;-2.1755,-.2591,0;-3.4736,-2.5148,0;2.9178,-1.0115,0;-2.6317,4.0168,0;-2.0279,4.2352,0;-1.2144,4.0928,0;-.7219,3.6791,0;-3.2797,2.7539,0;-3.1659,3.3869,0;-.4395,2.8975,0;-.5503,2.2651,0;-2.507,1.5573,0;-2.9968,1.9724,0;-5.7505,-.9003,0;-6.3936,-.9021,0;-5.0369,1.4554,0;-4.7154,.8984,0;-7.1138,-.4874,0;-7.4372,.0673,0;-6.3994,1.8707,0;-5.7574,1.8697,0;-1.6884,1.4058,0;1.9803,-2.3018,0;-1.7326,-2.5149,0;.433,1.25,0;

Duplicates DB07340_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07340_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07340_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07340_t0.sdf

Formula	C₂₁H₂₇N₇O
MW	393.49
InChIKey	ZFLJHSQHILSNCM-ORKIEBPJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.6
logP	3.8887
PSA	90.99
MR	118.181
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	56.22083
PM7_Total_Energy_ev	-4541.57847
PM7_Electronic_Energy_ev	-39495.87591
PM7_Dipole_Debye	0.61112
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.651
PM7_LUMO_Energy_ev	-0.243
PM7_COSMO_Area_square_ang	408.87
PM7_COSMO_Volue_cubic_ang	471.43
PM7_Electron_Affinity_ev	0.243
PM7_Ionization_Energy_ev	7.651
PM7_Energy_Gap_ev	7.408
PM7_Global_Hardness_ev	3.704
PM7_Global_Softness_ev	0.26997840172786175
PM7_Chemical_Potential_ev	-3.947
PM7_Electronigativity_ev	3.947
PM7_Back_Donation_Energy_ev	-0.926
PM7_Electrophilicity_ev	2.102970977321814
OPENEYE_Name	~{N}6-cyclohexyl-~{N}2-(4-morpholinophenyl)-9~{H}-purine-2,6-diamine
SMILES	c1cc(ccc1N2CCOCC2)Nc3nc4c(c(n3)NC5CCCCC5)nc[nH]4
Canonical_SMILES	C1CCC(CC1)Nc1nc(Nc2ccc(cc2)N2CCOCC2)nc2c1nc[nH]2
InChI	1/C21H27N7O/c1-2-4-15(5-3-1)24-20-18-19(23-14-22-18)26-21(27-20)25-16-6-8-17(9-7-16)28-10-12-29-13-11-28/h6-9,14-15H,1-5,10-13H2,(H3,22,23,24,25,26,27)/f/h23-25H
InChI_3D	1S/C21H27N7O/c1-2-4-15(5-3-1)24-20-18-19(23-14-22-18)26-21(27-20)25-16-6-8-17(9-7-16)28-10-12-29-13-11-28/h6-9,14-15H,1-5,10-13H2,(H3,22,23,24,25,26,27)
AuxInfo	1/1/N:12,13,14,15,16,3,4,1,2,17,18,19,20,5,21,8,7,6,9,10,11,22,25,28,27,23,24,26,29/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d6;s6;;;s12;s12;s13;s14;;;s17;s18;s15s16;d5s6;s9d11;d10s11;s5s9;s7s17s18;s8s11;s10s21;s19s20;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s25;s27;s28;/rC:-3.4786,-.0096,0;-4.344,-1.5134,0;-2.6074,-.511,0;-3.4728,-2.0148,0;2.4178,-1.0115,0;.868,-.5079,0;-4.3425,-.5134,0;-2.6,-1.5161,0;.868,-1.515,0;;-.868,-1.5137,0;-2.1994,3.7655,0;-1.2144,3.5928,0;-2.846,3.0026,0;-.8725,2.6475,0;-2.504,2.0573,0;-6.0731,-.5183,0;-5.2077,.9854,0;-6.9444,-.0169,0;-6.079,1.4868,0;-1.5155,1.875,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;-5.2092,-.0146,0;-1.7333,-2.0149,0;0,1,0;-6.9517,.9882,0;-3.48,.4904,0;-4.777,-1.7634,0;-2.1755,-.2591,0;-3.4736,-2.5148,0;2.9178,-1.0115,0;-2.6317,4.0168,0;-2.0279,4.2352,0;-1.2144,4.0928,0;-.7219,3.6791,0;-3.2797,2.7539,0;-3.1659,3.3869,0;-.4395,2.8975,0;-.5503,2.2651,0;-2.507,1.5573,0;-2.9968,1.9724,0;-5.7505,-.9003,0;-6.3936,-.9021,0;-5.0369,1.4554,0;-4.7154,.8984,0;-7.1138,-.4874,0;-7.4372,.0673,0;-6.3994,1.8707,0;-5.7574,1.8697,0;-1.6884,1.4058,0;1.9803,-2.3018,0;-1.7326,-2.5149,0;.433,1.25,0;
Duplicates	DB07340_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07340_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07340_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07340_t0.sdf