CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01972 (2218)

Formula C₁₀H₁₄N₅O₈P

MW 363.22

InChIKey RQFCJASXJCIDSX-JUCFSJNONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 13

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -3.22

logP -1.9885

PSA 215.85

MR 76.4098

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -328.9837

PM7_Total_Energy_ev -4888.12679

PM7_Electronic_Energy_ev -35466.8176

PM7_Dipole_Debye 8.12238

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.176

PM7_LUMO_Energy_ev -0.554

PM7_COSMO_Area_square_ang 302.29

PM7_COSMO_Volue_cubic_ang 357.68

PM7_Electron_Affinity_ev 0.554

PM7_Ionization_Energy_ev 9.176

PM7_Energy_Gap_ev 8.622

PM7_Global_Hardness_ev 4.311

PM7_Global_Softness_ev 0.2319647413593134

PM7_Chemical_Potential_ev -4.865

PM7_Electronigativity_ev 4.865

PM7_Back_Donation_Energy_ev -1.07775

PM7_Electrophilicity_ev 2.7450968452795177

OPENEYE_Name [(2~{R},3~{S},4~{R},5~{R})-5-(2-amino-6-oxo-1~{H}-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate

SMILES c1nc2c(n1C3C(C(C(O3)COP(=O)(O)O)O)O)nc([nH]c2=O)N

Canonical_SMILES O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1nc(N)[nH]c2=O)COP(=O)(O)O

InChI 1/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/f/h14,19-20H,11H2

InChI_3D 1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1

AuxInfo 1/1/N:10,1,8,2,6,7,3,4,9,5,15,11,12,14,13,19,20,16,17,21,22,23,18,24/E:(19,20,21)/F:10,1,8,2,6,7,3,4,9,5,15,11,12,14,13,19,20,16,21,22,17,23,18,24/E:(19,20)/rA:38cCCCCCCCCCCNNNNNOOOOOOOOPHHHHHHHHHHHHHH/rB:;d2;s2;;;s6;s6;s7;s8;d1s2;s3d5;s1s3s9;s4s5;s5;d4;;s8s9;s6;s7;;;s10;d17s21s22s23;s1;s6;s7;s8;s9;s10;s10;s14;s15;s15;s19;s20;s21;s22;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;.512,-5.6468,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;-1.7333,-2.0149,0;0,1,0;-.4138,-8.5003,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-1.0564,-7.2405,0;.846,-7.8578,0;.2034,-6.598,0;-.1052,-7.5492,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;.9876,-5.8011,0;.0365,-5.4925,0;-1.3017,-.2592,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-1.4278,-7.5753,0;1.2174,-7.5231,0;

Duplicates DB01972

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01972.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01972.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01972.sdf

Formula	C₁₀H₁₄N₅O₈P
MW	363.22
InChIKey	RQFCJASXJCIDSX-JUCFSJNONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	13
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-3.22
logP	-1.9885
PSA	215.85
MR	76.4098
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-328.9837
PM7_Total_Energy_ev	-4888.12679
PM7_Electronic_Energy_ev	-35466.8176
PM7_Dipole_Debye	8.12238
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.176
PM7_LUMO_Energy_ev	-0.554
PM7_COSMO_Area_square_ang	302.29
PM7_COSMO_Volue_cubic_ang	357.68
PM7_Electron_Affinity_ev	0.554
PM7_Ionization_Energy_ev	9.176
PM7_Energy_Gap_ev	8.622
PM7_Global_Hardness_ev	4.311
PM7_Global_Softness_ev	0.2319647413593134
PM7_Chemical_Potential_ev	-4.865
PM7_Electronigativity_ev	4.865
PM7_Back_Donation_Energy_ev	-1.07775
PM7_Electrophilicity_ev	2.7450968452795177
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{R})-5-(2-amino-6-oxo-1~{H}-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate
SMILES	c1nc2c(n1C3C(C(C(O3)COP(=O)(O)O)O)O)nc([nH]c2=O)N
Canonical_SMILES	O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1nc(N)[nH]c2=O)COP(=O)(O)O
InChI	1/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/f/h14,19-20H,11H2
InChI_3D	1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
AuxInfo	1/1/N:10,1,8,2,6,7,3,4,9,5,15,11,12,14,13,19,20,16,17,21,22,23,18,24/E:(19,20,21)/F:10,1,8,2,6,7,3,4,9,5,15,11,12,14,13,19,20,16,21,22,17,23,18,24/E:(19,20)/rA:38cCCCCCCCCCCNNNNNOOOOOOOOPHHHHHHHHHHHHHH/rB:;d2;s2;;;s6;s6;s7;s8;d1s2;s3d5;s1s3s9;s4s5;s5;d4;;s8s9;s6;s7;;;s10;d17s21s22s23;s1;s6;s7;s8;s9;s10;s10;s14;s15;s15;s19;s20;s21;s22;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;.512,-5.6468,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;-1.7333,-2.0149,0;0,1,0;-.4138,-8.5003,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-1.0564,-7.2405,0;.846,-7.8578,0;.2034,-6.598,0;-.1052,-7.5492,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;.9876,-5.8011,0;.0365,-5.4925,0;-1.3017,-.2592,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-1.4278,-7.5753,0;1.2174,-7.5231,0;
Duplicates	DB01972
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01972.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01972.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01972.sdf