CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03458_p0 (3739)

Formula C₁₅H₂₃N₇O₅

MW 381.39

InChIKey JISVTSUBJCPLSV-MANDFJBGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 12

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -5.53

logP -0.957

PSA 185.87

MR 92.9222

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.70597

PM7_Total_Energy_ev -4932.10833

PM7_Electronic_Energy_ev -39834.95845

PM7_Dipole_Debye 4.45671

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.287

PM7_LUMO_Energy_ev -0.708

PM7_COSMO_Area_square_ang 374.57

PM7_COSMO_Volue_cubic_ang 435.63

PM7_Electron_Affinity_ev 0.708

PM7_Ionization_Energy_ev 9.287

PM7_Energy_Gap_ev 8.579

PM7_Global_Hardness_ev 4.2895

PM7_Global_Softness_ev 0.23312740412635505

PM7_Chemical_Potential_ev -4.9975

PM7_Electronigativity_ev 4.9975

PM7_Back_Donation_Energy_ev -1.072375

PM7_Electrophilicity_ev 2.9111791875509967

OPENEYE_Name (2~{S})-2-amino-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl-methyl-amino]butanoic acid

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

Canonical_SMILES CN(C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)CC[C@@H](C(=O)O)N

InChI 1/C15H23N7O5/c1-21(3-2-7(16)15(25)26)4-8-10(23)11(24)14(27-8)22-6-20-9-12(17)18-5-19-13(9)22/h5-8,10-11,14,23-24H,2-4,16H2,1H3,(H,25,26)(H2,17,18,19)/f/h25H,17H2

InChI_3D 1S/C15H23N7O5/c1-21(3-2-7(16)15(25)26)4-8-10(23)11(24)14(27-8)22-6-20-9-12(17)18-5-19-13(9)22/h5-8,10-11,14,23-24H,2-4,16H2,1H3,(H,25,26)(H2,17,18,19)/t7-,8+,10+,11+,14+/m0/s1

AuxInfo 1/1/N:11,13,14,12,1,2,15,9,3,7,8,5,4,10,6,21,20,17,16,18,22,19,26,27,23,25,24/E:(25,26)/F:11,13,14,12,1,2,15,9,3,7,8,5,4,10,6,21,20,17,16,18,22,19,26,27,25,23,24/rA:50cCCCCCCCCCCCCCCCNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;s7;s7;s8;;s9;;s13;s6s13;d1s4;s1d5;d2s3;s2s4s10;s5;s15;s11s12s14;d6;s9s10;s6;s7;s8;s1;s2;s7;s8;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s20;s20;s21;s21;s25;s26;s27;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;5.5961,2.0852,0;3.2201,-3.9826,0;2.2408,-3.7733,0;3.7188,-3.1159,0;2.1348,-2.7774,0;6.5417,-1.2873,0;4.8931,-1.8184,0;4.9509,.8267,0;5.2575,-.1251,0;4.6443,1.7786,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;4.3377,2.7304,0;5.5641,-1.0769,0;6.3376,1.4142,0;3.0528,-2.3694,0;5.8065,3.0628,0;2.679,-5.6469,0;.4908,-3.7742,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;3.677,-4.1857,0;2.1883,-4.2706,0;4.1232,-3.41,0;1.6458,-2.8816,0;6.6469,-.7985,0;6.4365,-1.7761,0;7.0305,-1.3925,0;4.5223,-1.4829,0;5.2638,-2.1539,0;4.475,.6734,0;5.4268,.98,0;5.7334,.0282,0;4.7816,-.2784,0;4.1684,1.6253,0;-.433,1.25,0;.433,1.25,0;3.8489,2.8356,0;4.6732,3.1011,0;6.2824,3.2161,0;3.0134,-6.0185,0;.241,-4.2073,0;

Duplicates DB03458_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03458_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03458_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03458_p0.sdf

Formula	C₁₅H₂₃N₇O₅
MW	381.39
InChIKey	JISVTSUBJCPLSV-MANDFJBGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	12
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-5.53
logP	-0.957
PSA	185.87
MR	92.9222
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.70597
PM7_Total_Energy_ev	-4932.10833
PM7_Electronic_Energy_ev	-39834.95845
PM7_Dipole_Debye	4.45671
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.287
PM7_LUMO_Energy_ev	-0.708
PM7_COSMO_Area_square_ang	374.57
PM7_COSMO_Volue_cubic_ang	435.63
PM7_Electron_Affinity_ev	0.708
PM7_Ionization_Energy_ev	9.287
PM7_Energy_Gap_ev	8.579
PM7_Global_Hardness_ev	4.2895
PM7_Global_Softness_ev	0.23312740412635505
PM7_Chemical_Potential_ev	-4.9975
PM7_Electronigativity_ev	4.9975
PM7_Back_Donation_Energy_ev	-1.072375
PM7_Electrophilicity_ev	2.9111791875509967
OPENEYE_Name	(2~{S})-2-amino-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl-methyl-amino]butanoic acid
SMILES	c1nc2c(c(n1)N)ncn2C3C(C(C(O3)CN(C)CCC(C(=O)O)N)O)O
Canonical_SMILES	CN(C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)CC[C@@H](C(=O)O)N
InChI	1/C15H23N7O5/c1-21(3-2-7(16)15(25)26)4-8-10(23)11(24)14(27-8)22-6-20-9-12(17)18-5-19-13(9)22/h5-8,10-11,14,23-24H,2-4,16H2,1H3,(H,25,26)(H2,17,18,19)/f/h25H,17H2
InChI_3D	1S/C15H23N7O5/c1-21(3-2-7(16)15(25)26)4-8-10(23)11(24)14(27-8)22-6-20-9-12(17)18-5-19-13(9)22/h5-8,10-11,14,23-24H,2-4,16H2,1H3,(H,25,26)(H2,17,18,19)/t7-,8+,10+,11+,14+/m0/s1
AuxInfo	1/1/N:11,13,14,12,1,2,15,9,3,7,8,5,4,10,6,21,20,17,16,18,22,19,26,27,23,25,24/E:(25,26)/F:11,13,14,12,1,2,15,9,3,7,8,5,4,10,6,21,20,17,16,18,22,19,26,27,25,23,24/rA:50cCCCCCCCCCCCCCCCNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;s7;s7;s8;;s9;;s13;s6s13;d1s4;s1d5;d2s3;s2s4s10;s5;s15;s11s12s14;d6;s9s10;s6;s7;s8;s1;s2;s7;s8;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s20;s20;s21;s21;s25;s26;s27;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;5.5961,2.0852,0;3.2201,-3.9826,0;2.2408,-3.7733,0;3.7188,-3.1159,0;2.1348,-2.7774,0;6.5417,-1.2873,0;4.8931,-1.8184,0;4.9509,.8267,0;5.2575,-.1251,0;4.6443,1.7786,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;4.3377,2.7304,0;5.5641,-1.0769,0;6.3376,1.4142,0;3.0528,-2.3694,0;5.8065,3.0628,0;2.679,-5.6469,0;.4908,-3.7742,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;3.677,-4.1857,0;2.1883,-4.2706,0;4.1232,-3.41,0;1.6458,-2.8816,0;6.6469,-.7985,0;6.4365,-1.7761,0;7.0305,-1.3925,0;4.5223,-1.4829,0;5.2638,-2.1539,0;4.475,.6734,0;5.4268,.98,0;5.7334,.0282,0;4.7816,-.2784,0;4.1684,1.6253,0;-.433,1.25,0;.433,1.25,0;3.8489,2.8356,0;4.6732,3.1011,0;6.2824,3.2161,0;3.0134,-6.0185,0;.241,-4.2073,0;
Duplicates	DB03458_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03458_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03458_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03458_p0.sdf