CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08743_p0 (8366)

Formula C₂₀H₂₃N₇O₂

MW 393.45

InChIKey XJNKUWDMCBZMTG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.08

logP 1.04648

PSA 114.87

MR 113.397

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.34846

PM7_Total_Energy_ev -4659.8744

PM7_Electronic_Energy_ev -41445.33591

PM7_Dipole_Debye 8.55523

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.706

PM7_LUMO_Energy_ev -0.692

PM7_COSMO_Area_square_ang 389.22

PM7_COSMO_Volue_cubic_ang 465.57

PM7_Electron_Affinity_ev 0.692

PM7_Ionization_Energy_ev 8.706

PM7_Energy_Gap_ev 8.014

PM7_Global_Hardness_ev 4.007

PM7_Global_Softness_ev 0.2495632642874969

PM7_Chemical_Potential_ev -4.699

PM7_Electronigativity_ev 4.699

PM7_Back_Donation_Energy_ev -1.00175

PM7_Electrophilicity_ev 2.755253431494884

OPENEYE_Name 2-[[8-[(1~{S},3~{R})-3-amino-1-piperidyl]-1,3-dimethyl-2,6-dioxo-purin-7-yl]methyl]benzonitrile

SMILES C(#N)c1ccccc1Cn2c3c(nc2N4CCCC(C4)N)n(c(=O)n(c3=O)C)C

Canonical_SMILES N#Cc1ccccc1Cn1c(nc2c1c(=O)n(C)c(=O)n2C)N1CCC[C@H](C1)N

InChI 1/C20H23N7O2/c1-24-17-16(18(28)25(2)20(24)29)27(11-14-7-4-3-6-13(14)10-21)19(23-17)26-9-5-8-15(22)12-26/h3-4,6-7,15H,5,8-9,11-12,22H2,1-2H3

InChI_3D 1S/C20H23N7O2/c1-24-17-16(18(28)25(2)20(24)29)27(11-14-7-4-3-6-13(14)10-21)19(23-17)26-9-5-8-15(22)12-26/h3-4,6-7,15H,5,8-9,11-12,22H2,1-2H3/t15-/m1/s1

AuxInfo 1/0/N:18,19,2,3,13,4,5,14,15,1,20,16,6,7,17,8,9,11,10,12,21,27,22,24,26,25,23,28,29/rA:52cCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;s1d4;d5s6;;d8;;s8;;;s13;s13;;s14s16;;;s7;t1;s9d10;s8s10s20;s9s12s18;s10s15s16;s11s12s19;s17;d11;d12;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s27;s27;/rC:.797,2.2511,0;3.0652,3.6172,0;3.7365,2.8759,0;2.0864,3.4121,0;3.4258,1.9199,0;1.7758,2.4561,0;2.4439,1.7052,0;.868,-.5079,0;.868,-1.515,0;2.4178,-1.0115,0;;-.868,-1.5137,0;4.9306,-.1439,0;5.4282,-1.0113,0;3.9254,-.1439,0;3.9256,-1.8789,0;4.9308,-1.8789,0;-.0006,-3.0116,0;-1.7355,-.0104,0;2.1349,.7541,0;-.1818,2.0462,0;1.8258,-1.8263,0;1.8258,-.1969,0;0,-2.0116,0;3.4178,-1.0114,0;-.868,-.5079,0;4.6286,-3.6026,0;0,1,0;-1.7333,-2.0149,0;3.2197,4.0927,0;4.2254,2.9806,0;1.7524,3.7842,0;3.7615,1.5493,0;5.4008,.0263,0;4.8443,.3486,0;5.8116,-1.3323,0;5.8115,-.6903,0;4.0132,.3483,0;3.4563,.0289,0;3.4564,-2.0518,0;4.0134,-2.3711,0;5.4009,-2.0489,0;-.5006,-3.0113,0;.4994,-3.0119,0;-.0008,-3.5116,0;-1.9842,-.4442,0;-1.4867,.4233,0;-2.1692,.2383,0;2.6104,.5996,0;1.6593,.9087,0;4.159,-3.7741,0;5.012,-3.9236,0;

Duplicates DB08743_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08743_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08743_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08743_p0.sdf

Formula	C₂₀H₂₃N₇O₂
MW	393.45
InChIKey	XJNKUWDMCBZMTG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.08
logP	1.04648
PSA	114.87
MR	113.397
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.34846
PM7_Total_Energy_ev	-4659.8744
PM7_Electronic_Energy_ev	-41445.33591
PM7_Dipole_Debye	8.55523
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.706
PM7_LUMO_Energy_ev	-0.692
PM7_COSMO_Area_square_ang	389.22
PM7_COSMO_Volue_cubic_ang	465.57
PM7_Electron_Affinity_ev	0.692
PM7_Ionization_Energy_ev	8.706
PM7_Energy_Gap_ev	8.014
PM7_Global_Hardness_ev	4.007
PM7_Global_Softness_ev	0.2495632642874969
PM7_Chemical_Potential_ev	-4.699
PM7_Electronigativity_ev	4.699
PM7_Back_Donation_Energy_ev	-1.00175
PM7_Electrophilicity_ev	2.755253431494884
OPENEYE_Name	2-[[8-[(1~{S},3~{R})-3-amino-1-piperidyl]-1,3-dimethyl-2,6-dioxo-purin-7-yl]methyl]benzonitrile
SMILES	C(#N)c1ccccc1Cn2c3c(nc2N4CCCC(C4)N)n(c(=O)n(c3=O)C)C
Canonical_SMILES	N#Cc1ccccc1Cn1c(nc2c1c(=O)n(C)c(=O)n2C)N1CCC[C@H](C1)N
InChI	1/C20H23N7O2/c1-24-17-16(18(28)25(2)20(24)29)27(11-14-7-4-3-6-13(14)10-21)19(23-17)26-9-5-8-15(22)12-26/h3-4,6-7,15H,5,8-9,11-12,22H2,1-2H3
InChI_3D	1S/C20H23N7O2/c1-24-17-16(18(28)25(2)20(24)29)27(11-14-7-4-3-6-13(14)10-21)19(23-17)26-9-5-8-15(22)12-26/h3-4,6-7,15H,5,8-9,11-12,22H2,1-2H3/t15-/m1/s1
AuxInfo	1/0/N:18,19,2,3,13,4,5,14,15,1,20,16,6,7,17,8,9,11,10,12,21,27,22,24,26,25,23,28,29/rA:52cCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;s1d4;d5s6;;d8;;s8;;;s13;s13;;s14s16;;;s7;t1;s9d10;s8s10s20;s9s12s18;s10s15s16;s11s12s19;s17;d11;d12;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s27;s27;/rC:.797,2.2511,0;3.0652,3.6172,0;3.7365,2.8759,0;2.0864,3.4121,0;3.4258,1.9199,0;1.7758,2.4561,0;2.4439,1.7052,0;.868,-.5079,0;.868,-1.515,0;2.4178,-1.0115,0;;-.868,-1.5137,0;4.9306,-.1439,0;5.4282,-1.0113,0;3.9254,-.1439,0;3.9256,-1.8789,0;4.9308,-1.8789,0;-.0006,-3.0116,0;-1.7355,-.0104,0;2.1349,.7541,0;-.1818,2.0462,0;1.8258,-1.8263,0;1.8258,-.1969,0;0,-2.0116,0;3.4178,-1.0114,0;-.868,-.5079,0;4.6286,-3.6026,0;0,1,0;-1.7333,-2.0149,0;3.2197,4.0927,0;4.2254,2.9806,0;1.7524,3.7842,0;3.7615,1.5493,0;5.4008,.0263,0;4.8443,.3486,0;5.8116,-1.3323,0;5.8115,-.6903,0;4.0132,.3483,0;3.4563,.0289,0;3.4564,-2.0518,0;4.0134,-2.3711,0;5.4009,-2.0489,0;-.5006,-3.0113,0;.4994,-3.0119,0;-.0008,-3.5116,0;-1.9842,-.4442,0;-1.4867,.4233,0;-2.1692,.2383,0;2.6104,.5996,0;1.6593,.9087,0;4.159,-3.7741,0;5.012,-3.9236,0;
Duplicates	DB08743_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08743_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08743_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08743_p0.sdf