CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06948 (6280)

Formula C₁₈H₂₁N₅O

MW 323.4

InChIKey XWWRLKIBRPJQJX-PXPUHDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.66

logP 4.1286

PSA 75.72

MR 94.4474

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 54.32611

PM7_Total_Energy_ev -3719.39238

PM7_Electronic_Energy_ev -29053.72822

PM7_Dipole_Debye 5.90157

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.428

PM7_LUMO_Energy_ev -0.712

PM7_COSMO_Area_square_ang 348.31

PM7_COSMO_Volue_cubic_ang 391.81

PM7_Electron_Affinity_ev 0.712

PM7_Ionization_Energy_ev 8.428

PM7_Energy_Gap_ev 7.716

PM7_Global_Hardness_ev 3.858

PM7_Global_Softness_ev 0.2592016588906169

PM7_Chemical_Potential_ev -4.57

PM7_Electronigativity_ev 4.57

PM7_Back_Donation_Energy_ev -0.9645

PM7_Electrophilicity_ev 2.7067003628823225

OPENEYE_Name 6-(cyclohexylmethoxy)-~{N}-phenyl-7~{H}-purin-2-amine

SMILES c1ccc(cc1)Nc2nc3c(c(n2)OCC4CCCCC4)[nH]cn3

Canonical_SMILES C1CCC(CC1)COc1nc(Nc2ccccc2)nc2c1[nH]cn2

InChI 1/C18H21N5O/c1-3-7-13(8-4-1)11-24-17-15-16(20-12-19-15)22-18(23-17)21-14-9-5-2-6-10-14/h2,5-6,9-10,12-13H,1,3-4,7-8,11H2,(H2,19,20,21,22,23)/f/h19,21H

InChI_3D 1S/C18H21N5O/c1-3-7-13(8-4-1)11-24-17-15-16(20-12-19-15)22-18(23-17)21-14-9-5-2-6-10-14/h2,5-6,9-10,12-13H,1,3-4,7-8,11H2,(H2,19,20,21,22,23)

AuxInfo 1/1/N:12,1,13,14,2,3,15,16,4,5,18,6,17,8,7,9,10,11,22,19,23,20,21,24/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d7;s7;;;s12;s12;s13;s14;s15s16;s17;d6s9;s9d11;d10s11;s6s7;s8s11;s10s18;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s22;s23;/rC:-4.3425,-.5134,0;-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;-2.6,-1.5161,0;.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,-1.8263,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;-1.7333,-2.0149,0;0,1,0;-4.7759,-.264,0;-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;-1.7326,-2.5149,0;

Duplicates DB06948

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06948.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06948.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06948.sdf

Formula	C₁₈H₂₁N₅O
MW	323.4
InChIKey	XWWRLKIBRPJQJX-PXPUHDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.66
logP	4.1286
PSA	75.72
MR	94.4474
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	54.32611
PM7_Total_Energy_ev	-3719.39238
PM7_Electronic_Energy_ev	-29053.72822
PM7_Dipole_Debye	5.90157
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.428
PM7_LUMO_Energy_ev	-0.712
PM7_COSMO_Area_square_ang	348.31
PM7_COSMO_Volue_cubic_ang	391.81
PM7_Electron_Affinity_ev	0.712
PM7_Ionization_Energy_ev	8.428
PM7_Energy_Gap_ev	7.716
PM7_Global_Hardness_ev	3.858
PM7_Global_Softness_ev	0.2592016588906169
PM7_Chemical_Potential_ev	-4.57
PM7_Electronigativity_ev	4.57
PM7_Back_Donation_Energy_ev	-0.9645
PM7_Electrophilicity_ev	2.7067003628823225
OPENEYE_Name	6-(cyclohexylmethoxy)-~{N}-phenyl-7~{H}-purin-2-amine
SMILES	c1ccc(cc1)Nc2nc3c(c(n2)OCC4CCCCC4)[nH]cn3
Canonical_SMILES	C1CCC(CC1)COc1nc(Nc2ccccc2)nc2c1[nH]cn2
InChI	1/C18H21N5O/c1-3-7-13(8-4-1)11-24-17-15-16(20-12-19-15)22-18(23-17)21-14-9-5-2-6-10-14/h2,5-6,9-10,12-13H,1,3-4,7-8,11H2,(H2,19,20,21,22,23)/f/h19,21H
InChI_3D	1S/C18H21N5O/c1-3-7-13(8-4-1)11-24-17-15-16(20-12-19-15)22-18(23-17)21-14-9-5-2-6-10-14/h2,5-6,9-10,12-13H,1,3-4,7-8,11H2,(H2,19,20,21,22,23)
AuxInfo	1/1/N:12,1,13,14,2,3,15,16,4,5,18,6,17,8,7,9,10,11,22,19,23,20,21,24/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d7;s7;;;s12;s12;s13;s14;s15s16;s17;d6s9;s9d11;d10s11;s6s7;s8s11;s10s18;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s22;s23;/rC:-4.3425,-.5134,0;-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;-2.6,-1.5161,0;.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,-1.8263,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;-1.7333,-2.0149,0;0,1,0;-4.7759,-.264,0;-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;-1.7326,-2.5149,0;
Duplicates	DB06948
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06948.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06948.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06948.sdf