CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06106_t0 (5649)

Formula C₁₅H₂₀N₆O₃

MW 332.36

InChIKey FBVDVFULNXWYRF-XQMQJMAZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.45

logP -0.0328

PSA 112.98

MR 90.5724

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.99366

PM7_Total_Energy_ev -4115.25123

PM7_Electronic_Energy_ev -33553.57104

PM7_Dipole_Debye 8.88255

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.026

PM7_LUMO_Energy_ev -0.23

PM7_COSMO_Area_square_ang 308.74

PM7_COSMO_Volue_cubic_ang 397.4

PM7_Electron_Affinity_ev 0.23

PM7_Ionization_Energy_ev 9.026

PM7_Energy_Gap_ev 8.796

PM7_Global_Hardness_ev 4.398

PM7_Global_Softness_ev 0.22737608003638018

PM7_Chemical_Potential_ev -4.628

PM7_Electronigativity_ev 4.628

PM7_Back_Donation_Energy_ev -1.0995

PM7_Electrophilicity_ev 2.4350140973169623

OPENEYE_Name 3-(6-oxo-3~{H}-purin-9-yl)-~{N}-[3-(2-oxopyrrolidin-1-yl)propyl]propanamide

SMILES c1nc2c(n1CCC(=O)NCCCN3C(=O)CCC3)[nH]cnc2=O

Canonical_SMILES O=C(CCn1cnc2c1[nH]cnc2=O)NCCCN1CCCC1=O

InChI 1/C15H20N6O3/c22-11(16-5-2-7-20-6-1-3-12(20)23)4-8-21-10-19-13-14(21)17-9-18-15(13)24/h9-10H,1-8H2,(H,16,22)(H,17,18,24)/f/h16-17H

InChI_3D 1S/C15H20N6O3/c22-11(16-5-2-7-20-6-1-3-12(20)23)4-8-21-10-19-13-14(21)17-9-18-15(13)24/h9-10H,1-8H2,(H,16,22)(H,17,18,24)

AuxInfo 1/1/N:9,12,8,11,15,10,14,13,4,1,7,6,2,3,5,21,19,17,16,20,18,24,23,22/F:m/rA:44nCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s2;;;s6;s8;s9;s7;;s11;s12;s12;d1s2;d4s5;s1s3s13;s3s4;s6s10s14;s7s15;d5;d6;d7;s1;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s19;s21;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;-.868,-1.5137,0;;4.3802,-9.5022,0;2.7527,-4.6795,0;4.9646,-10.3136,0;5.9175,-10.0056,0;5.9215,-9.0041,0;2.4437,-3.7284,0;4.3488,-6.7896,0;2.1348,-2.7774,0;4.6578,-7.7407,0;4.0398,-5.8385,0;1.8258,-.1969,0;-.868,-.5079,0;1.8258,-1.8263,0;0,-2.0116,0;4.9667,-8.6918,0;3.7308,-4.8875,0;0,1,0;3.3802,-9.501,0;2.0835,-5.4226,0;2.9178,-1.0115,0;-1.3007,-1.7643,0;5.1668,-10.7709,0;4.5307,-10.5622,0;6.415,-9.955,0;6.0203,-10.495,0;6.0268,-8.5153,0;6.4186,-9.058,0;1.9682,-3.8829,0;2.9193,-3.574,0;3.8733,-6.9441,0;4.8243,-6.6351,0;1.6592,-2.9319,0;2.6103,-2.6229,0;5.1333,-7.5862,0;4.1822,-7.8952,0;3.5643,-5.993,0;4.5154,-5.6841,0;-.0003,-2.5116,0;4.0654,-4.5159,0;

Duplicates DB06106_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06106_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06106_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06106_t0.sdf

Formula	C₁₅H₂₀N₆O₃
MW	332.36
InChIKey	FBVDVFULNXWYRF-XQMQJMAZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.45
logP	-0.0328
PSA	112.98
MR	90.5724
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.99366
PM7_Total_Energy_ev	-4115.25123
PM7_Electronic_Energy_ev	-33553.57104
PM7_Dipole_Debye	8.88255
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.026
PM7_LUMO_Energy_ev	-0.23
PM7_COSMO_Area_square_ang	308.74
PM7_COSMO_Volue_cubic_ang	397.4
PM7_Electron_Affinity_ev	0.23
PM7_Ionization_Energy_ev	9.026
PM7_Energy_Gap_ev	8.796
PM7_Global_Hardness_ev	4.398
PM7_Global_Softness_ev	0.22737608003638018
PM7_Chemical_Potential_ev	-4.628
PM7_Electronigativity_ev	4.628
PM7_Back_Donation_Energy_ev	-1.0995
PM7_Electrophilicity_ev	2.4350140973169623
OPENEYE_Name	3-(6-oxo-3~{H}-purin-9-yl)-~{N}-[3-(2-oxopyrrolidin-1-yl)propyl]propanamide
SMILES	c1nc2c(n1CCC(=O)NCCCN3C(=O)CCC3)[nH]cnc2=O
Canonical_SMILES	O=C(CCn1cnc2c1[nH]cnc2=O)NCCCN1CCCC1=O
InChI	1/C15H20N6O3/c22-11(16-5-2-7-20-6-1-3-12(20)23)4-8-21-10-19-13-14(21)17-9-18-15(13)24/h9-10H,1-8H2,(H,16,22)(H,17,18,24)/f/h16-17H
InChI_3D	1S/C15H20N6O3/c22-11(16-5-2-7-20-6-1-3-12(20)23)4-8-21-10-19-13-14(21)17-9-18-15(13)24/h9-10H,1-8H2,(H,16,22)(H,17,18,24)
AuxInfo	1/1/N:9,12,8,11,15,10,14,13,4,1,7,6,2,3,5,21,19,17,16,20,18,24,23,22/F:m/rA:44nCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s2;;;s6;s8;s9;s7;;s11;s12;s12;d1s2;d4s5;s1s3s13;s3s4;s6s10s14;s7s15;d5;d6;d7;s1;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s19;s21;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;-.868,-1.5137,0;;4.3802,-9.5022,0;2.7527,-4.6795,0;4.9646,-10.3136,0;5.9175,-10.0056,0;5.9215,-9.0041,0;2.4437,-3.7284,0;4.3488,-6.7896,0;2.1348,-2.7774,0;4.6578,-7.7407,0;4.0398,-5.8385,0;1.8258,-.1969,0;-.868,-.5079,0;1.8258,-1.8263,0;0,-2.0116,0;4.9667,-8.6918,0;3.7308,-4.8875,0;0,1,0;3.3802,-9.501,0;2.0835,-5.4226,0;2.9178,-1.0115,0;-1.3007,-1.7643,0;5.1668,-10.7709,0;4.5307,-10.5622,0;6.415,-9.955,0;6.0203,-10.495,0;6.0268,-8.5153,0;6.4186,-9.058,0;1.9682,-3.8829,0;2.9193,-3.574,0;3.8733,-6.9441,0;4.8243,-6.6351,0;1.6592,-2.9319,0;2.6103,-2.6229,0;5.1333,-7.5862,0;4.1822,-7.8952,0;3.5643,-5.993,0;4.5154,-5.6841,0;-.0003,-2.5116,0;4.0654,-4.5159,0;
Duplicates	DB06106_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06106_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06106_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06106_t0.sdf