CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03719 (4006)

Formula C₁₂H₁₆N₆O₄

MW 308.3

InChIKey JADDQZYHOWSFJD-BDCRCPFKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -1.48

logP -0.8641

PSA 148.41

MR 74.1277

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.29071

PM7_Total_Energy_ev -3987.66223

PM7_Electronic_Energy_ev -28445.32801

PM7_Dipole_Debye 2.76087

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.321

PM7_LUMO_Energy_ev -0.745

PM7_COSMO_Area_square_ang 304.14

PM7_COSMO_Volue_cubic_ang 337.38

PM7_Electron_Affinity_ev 0.745

PM7_Ionization_Energy_ev 9.321

PM7_Energy_Gap_ev 8.576

PM7_Global_Hardness_ev 4.288

PM7_Global_Softness_ev 0.2332089552238806

PM7_Chemical_Potential_ev -5.033

PM7_Electronigativity_ev 5.033

PM7_Back_Donation_Energy_ev -1.072

PM7_Electrophilicity_ev 2.9537184001865673

OPENEYE_Name (2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-~{N}-ethyl-3,4-dihydroxy-tetrahydrofuran-2-carboxamide

SMILES c1nc2c(c(n1)N)ncn2C3C(C(C(O3)C(=O)NCC)O)O

Canonical_SMILES CCNC(=O)[C@@H]1O[C@H]([C@@H]([C@H]1O)O)n1cnc2c1ncnc2N

InChI 1/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/f/h14H,13H2

InChI_3D 1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7-,8-,12-/m1/s1

AuxInfo 1/1/N:11,12,1,2,3,8,9,7,5,4,6,10,17,18,14,13,15,16,21,22,19,20/F:m/rA:38cCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s7;s8;s9;;s11;d1s4;s1d5;d2s3;s2s4s10;s5;s6s12;d6;s7s10;s8;s9;s1;s2;s7;s8;s9;s10;s11;s11;s11;s12;s12;s17;s17;s18;s21;s22;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;4.3898,-2.3745,0;3.7188,-3.1159,0;3.2201,-3.9826,0;2.2408,-3.7733,0;2.1348,-2.7774,0;5.9806,-4.4885,0;5.674,-3.5367,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;5.3674,-2.5849,0;4.0832,-1.4226,0;3.0528,-2.3694,0;4.1339,-4.3888,0;.4908,-3.7742,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;4.1232,-3.41,0;3.0655,-4.4581,0;2.1883,-4.2706,0;1.6458,-2.8816,0;6.4566,-4.3352,0;5.5047,-4.6418,0;6.1339,-4.9645,0;5.1981,-3.69,0;6.15,-3.3834,0;-.433,1.25,0;.433,1.25,0;5.7029,-2.2141,0;4.1865,-4.886,0;.241,-4.2073,0;

Duplicates DB03719

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03719.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03719.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03719.sdf

Formula	C₁₂H₁₆N₆O₄
MW	308.3
InChIKey	JADDQZYHOWSFJD-BDCRCPFKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-1.48
logP	-0.8641
PSA	148.41
MR	74.1277
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.29071
PM7_Total_Energy_ev	-3987.66223
PM7_Electronic_Energy_ev	-28445.32801
PM7_Dipole_Debye	2.76087
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.321
PM7_LUMO_Energy_ev	-0.745
PM7_COSMO_Area_square_ang	304.14
PM7_COSMO_Volue_cubic_ang	337.38
PM7_Electron_Affinity_ev	0.745
PM7_Ionization_Energy_ev	9.321
PM7_Energy_Gap_ev	8.576
PM7_Global_Hardness_ev	4.288
PM7_Global_Softness_ev	0.2332089552238806
PM7_Chemical_Potential_ev	-5.033
PM7_Electronigativity_ev	5.033
PM7_Back_Donation_Energy_ev	-1.072
PM7_Electrophilicity_ev	2.9537184001865673
OPENEYE_Name	(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-~{N}-ethyl-3,4-dihydroxy-tetrahydrofuran-2-carboxamide
SMILES	c1nc2c(c(n1)N)ncn2C3C(C(C(O3)C(=O)NCC)O)O
Canonical_SMILES	CCNC(=O)[C@@H]1O[C@H]([C@@H]([C@H]1O)O)n1cnc2c1ncnc2N
InChI	1/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/f/h14H,13H2
InChI_3D	1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7-,8-,12-/m1/s1
AuxInfo	1/1/N:11,12,1,2,3,8,9,7,5,4,6,10,17,18,14,13,15,16,21,22,19,20/F:m/rA:38cCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s7;s8;s9;;s11;d1s4;s1d5;d2s3;s2s4s10;s5;s6s12;d6;s7s10;s8;s9;s1;s2;s7;s8;s9;s10;s11;s11;s11;s12;s12;s17;s17;s18;s21;s22;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;4.3898,-2.3745,0;3.7188,-3.1159,0;3.2201,-3.9826,0;2.2408,-3.7733,0;2.1348,-2.7774,0;5.9806,-4.4885,0;5.674,-3.5367,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;5.3674,-2.5849,0;4.0832,-1.4226,0;3.0528,-2.3694,0;4.1339,-4.3888,0;.4908,-3.7742,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;4.1232,-3.41,0;3.0655,-4.4581,0;2.1883,-4.2706,0;1.6458,-2.8816,0;6.4566,-4.3352,0;5.5047,-4.6418,0;6.1339,-4.9645,0;5.1981,-3.69,0;6.15,-3.3834,0;-.433,1.25,0;.433,1.25,0;5.7029,-2.2141,0;4.1865,-4.886,0;.241,-4.2073,0;
Duplicates	DB03719
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03719.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03719.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03719.sdf