CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03907_t0 (4203)

Formula C₁₉H₁₉N₇O₈

MW 473.4

InChIKey UHHBFOLQOQSPLU-YVLNATIJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 15

HB_Donor 6

HB_Acceptor 10

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP -2.7

logP 0.72

PSA 238.53

MR 114.457

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.90809

PM7_Total_Energy_ev -6251.52334

PM7_Electronic_Energy_ev -55965.24156

PM7_Dipole_Debye 8.78238

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.865

PM7_LUMO_Energy_ev -1.544

PM7_COSMO_Area_square_ang 394.23

PM7_COSMO_Volue_cubic_ang 501.18

PM7_Electron_Affinity_ev 1.544

PM7_Ionization_Energy_ev 8.865

PM7_Energy_Gap_ev 7.321

PM7_Global_Hardness_ev 3.6605

PM7_Global_Softness_ev 0.2731867231252561

PM7_Chemical_Potential_ev -5.2045

PM7_Electronigativity_ev 5.2045

PM7_Back_Donation_Energy_ev -0.915125

PM7_Electrophilicity_ev 3.6998798319901653

OPENEYE_Name ~{N}-[(~{E})-3-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]allyl]-2,3-dihydroxy-5-nitro-benzamide

SMILES c1c(c(c(cc1[N+](=O)[O-])O)O)C(=O)NCC=CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O

Canonical_SMILES O[C@@H]1[C@@H](/C=C/CNC(=O)c2cc(cc(c2O)O)[N](=O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N

InChI 1/C19H19N7O8/c20-16-12-17(23-6-22-16)25(7-24-12)19-15(30)14(29)11(34-19)2-1-3-21-18(31)9-4-8(26(32)33)5-10(27)13(9)28/h1-2,4-7,11,14-15,19,27-30H,3H2,(H,21,31)(H2,20,22,23)/f/h21H,20H2

InChI_3D 1S/C19H20N7O8/c20-16-12-17(23-6-22-16)25(7-24-12)19-15(30)14(29)11(34-19)2-1-3-21-18(31)9-4-8(26(32)33)5-10(27)13(9)28/h1-2,4-7,11,14-15,19,27-30H,3H2,(H,21,31)(H,32,33)(H2,20,22,23)/b2-1+/t11-,14-,15-,19-/m1/s1

AuxInfo 1/1/N:13,12,19,1,2,3,4,7,5,8,15,6,9,16,17,11,10,14,18,24,25,21,20,22,23,26,31,32,33,34,28,27,29,30/E:(32,33)/F:m/E:m/CRV:26.5/rA:53cCCCCCCCCCCCCCCCCCCCNNNNNNN+O-OOOOOOOHHHHHHHHHHHHHHHHHHH/rB:;;;d1;;s1d2;s2;s5d8;d6;s6;;w12;s5;s12;s15;s16;s17;s13;d3s10;s3d11;d4s6;s4s10s18;s11;s14s19;s7;s26;d14;d26;s15s18;s8;s9;s16;s17;s1;s2;s3;s4;s12;s13;s15;s16;s17;s18;s19;s19;s24;s24;s25;s31;s32;s33;s34;/rC:-1.7062,-9.658,0;-1.3498,-11.356,0;-.868,-1.5137,0;2.4178,-1.0115,0;-.7224,-9.4515,0;.868,-.5079,0;-2.0149,-10.6092,0;-.366,-11.1495,0;-.0474,-10.1962,0;.868,-1.515,0;;.512,-5.6468,0;-.466,-5.8551,0;-.4138,-8.5003,0;1.0521,-3.9822,0;1.965,-4.3904,0;2.6343,-3.6455,0;2.1348,-2.7774,0;-.7746,-6.8063,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-1.0833,-7.7575,0;-2.9935,-10.8147,0;-3.305,-11.7649,0;.5642,-8.292,0;-3.6608,-10.0698,0;1.1523,-2.9869,0;.299,-11.8963,0;.9313,-9.9908,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-2.0404,-9.2861,0;-1.5062,-11.8309,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;.8468,-6.0182,0;-.8007,-5.4837,0;.5628,-3.8795,0;1.7146,-4.8232,0;2.969,-4.017,0;2.5917,-2.5743,0;-.299,-6.9606,0;-1.2502,-6.652,0;-.433,1.25,0;.433,1.25,0;-1.5723,-7.8616,0;.7887,-11.7951,0;1.087,-9.5157,0;3.3287,-5.9161,0;4.5074,-2.8213,0;

Duplicates DB03907_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03907_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03907_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03907_t0.sdf

Formula	C₁₉H₁₉N₇O₈
MW	473.4
InChIKey	UHHBFOLQOQSPLU-YVLNATIJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	15
HB_Donor	6
HB_Acceptor	10
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	-2.7
logP	0.72
PSA	238.53
MR	114.457
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.90809
PM7_Total_Energy_ev	-6251.52334
PM7_Electronic_Energy_ev	-55965.24156
PM7_Dipole_Debye	8.78238
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.865
PM7_LUMO_Energy_ev	-1.544
PM7_COSMO_Area_square_ang	394.23
PM7_COSMO_Volue_cubic_ang	501.18
PM7_Electron_Affinity_ev	1.544
PM7_Ionization_Energy_ev	8.865
PM7_Energy_Gap_ev	7.321
PM7_Global_Hardness_ev	3.6605
PM7_Global_Softness_ev	0.2731867231252561
PM7_Chemical_Potential_ev	-5.2045
PM7_Electronigativity_ev	5.2045
PM7_Back_Donation_Energy_ev	-0.915125
PM7_Electrophilicity_ev	3.6998798319901653
OPENEYE_Name	~{N}-[(~{E})-3-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]allyl]-2,3-dihydroxy-5-nitro-benzamide
SMILES	c1c(c(c(cc1[N+](=O)[O-])O)O)C(=O)NCC=CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O
Canonical_SMILES	O[C@@H]1[C@@H](/C=C/CNC(=O)c2cc(cc(c2O)O)[N](=O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N
InChI	1/C19H19N7O8/c20-16-12-17(23-6-22-16)25(7-24-12)19-15(30)14(29)11(34-19)2-1-3-21-18(31)9-4-8(26(32)33)5-10(27)13(9)28/h1-2,4-7,11,14-15,19,27-30H,3H2,(H,21,31)(H2,20,22,23)/f/h21H,20H2
InChI_3D	1S/C19H20N7O8/c20-16-12-17(23-6-22-16)25(7-24-12)19-15(30)14(29)11(34-19)2-1-3-21-18(31)9-4-8(26(32)33)5-10(27)13(9)28/h1-2,4-7,11,14-15,19,27-30H,3H2,(H,21,31)(H,32,33)(H2,20,22,23)/b2-1+/t11-,14-,15-,19-/m1/s1
AuxInfo	1/1/N:13,12,19,1,2,3,4,7,5,8,15,6,9,16,17,11,10,14,18,24,25,21,20,22,23,26,31,32,33,34,28,27,29,30/E:(32,33)/F:m/E:m/CRV:26.5/rA:53cCCCCCCCCCCCCCCCCCCCNNNNNNN+O-OOOOOOOHHHHHHHHHHHHHHHHHHH/rB:;;;d1;;s1d2;s2;s5d8;d6;s6;;w12;s5;s12;s15;s16;s17;s13;d3s10;s3d11;d4s6;s4s10s18;s11;s14s19;s7;s26;d14;d26;s15s18;s8;s9;s16;s17;s1;s2;s3;s4;s12;s13;s15;s16;s17;s18;s19;s19;s24;s24;s25;s31;s32;s33;s34;/rC:-1.7062,-9.658,0;-1.3498,-11.356,0;-.868,-1.5137,0;2.4178,-1.0115,0;-.7224,-9.4515,0;.868,-.5079,0;-2.0149,-10.6092,0;-.366,-11.1495,0;-.0474,-10.1962,0;.868,-1.515,0;;.512,-5.6468,0;-.466,-5.8551,0;-.4138,-8.5003,0;1.0521,-3.9822,0;1.965,-4.3904,0;2.6343,-3.6455,0;2.1348,-2.7774,0;-.7746,-6.8063,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-1.0833,-7.7575,0;-2.9935,-10.8147,0;-3.305,-11.7649,0;.5642,-8.292,0;-3.6608,-10.0698,0;1.1523,-2.9869,0;.299,-11.8963,0;.9313,-9.9908,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-2.0404,-9.2861,0;-1.5062,-11.8309,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;.8468,-6.0182,0;-.8007,-5.4837,0;.5628,-3.8795,0;1.7146,-4.8232,0;2.969,-4.017,0;2.5917,-2.5743,0;-.299,-6.9606,0;-1.2502,-6.652,0;-.433,1.25,0;.433,1.25,0;-1.5723,-7.8616,0;.7887,-11.7951,0;1.087,-9.5157,0;3.3287,-5.9161,0;4.5074,-2.8213,0;
Duplicates	DB03907_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03907_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03907_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03907_t0.sdf