CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02484 (2756)

Formula C₁₂H₂₁N₃O₁₃P₂

MW 477.26

InChIKey HHPOUCCVONEPRK-NSAKMLSWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 16

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 16

Lipinski_Violations 2

XLogP3 0

XLogP -3.57

logP -2.3703

PSA 272.97

MR 94.3362

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -643.70323

PM7_Total_Energy_ev -6511.03181

PM7_Electronic_Energy_ev -54260.03022

PM7_Dipole_Debye 6.8029

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.606

PM7_LUMO_Energy_ev -1.741

PM7_COSMO_Area_square_ang 357.4

PM7_COSMO_Volue_cubic_ang 471.98

PM7_Electron_Affinity_ev 1.741

PM7_Ionization_Energy_ev 9.606

PM7_Energy_Gap_ev 7.865

PM7_Global_Hardness_ev 3.9325

PM7_Global_Softness_ev 0.25429116338207247

PM7_Chemical_Potential_ev -5.6735

PM7_Electronigativity_ev 5.6735

PM7_Back_Donation_Energy_ev -0.983125

PM7_Electrophilicity_ev 4.092638556897648

OPENEYE_Name [[(2~{R},3~{S},4~{R},5~{R})-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2~{S})-2,3-dihydroxypropyl] hydrogen phosphate

SMILES c1cn(c(=O)nc1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC(CO)O)O)O

Canonical_SMILES OC[C@@H](CO[P@](=O)(O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(nc1=O)N)O)O)O

InChI 1/C12H21N3O13P2/c13-8-1-2-15(12(20)14-8)11-10(19)9(18)7(27-11)5-26-30(23,24)28-29(21,22)25-4-6(17)3-16/h1-2,6-7,9-11,16-19H,3-5H2,(H,21,22)(H,23,24)(H2,13,14,20)/f/h21,23H,13H2

InChI_3D 1S/C12H21N3O13P2/c13-8-1-2-15(12(20)14-8)11-10(19)9(18)7(27-11)5-26-30(23,24)28-29(21,22)25-4-6(17)3-16/h1-2,6-7,9-11,16-19H,3-5H2,(H,21,22)(H,23,24)(H2,13,14,20)/t6-,7+,9+,10+,11+/m0/s1

AuxInfo 1/1/N:1,2,10,11,9,12,7,3,5,6,8,4,15,13,14,22,23,20,21,16,18,25,17,24,27,26,19,28,30,29/E:(21,22)(23,24)/F:1,2,10,11,9,12,7,3,5,6,8,4,15,13,14,22,23,20,21,16,25,18,24,17,27,26,19,28,30,29/rA:51cCCCCCCCCCCCCNNNOOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s5;s6;s7;;;s10s11;d3s4;s2s4s8;s3;d4;;;s7s8;s5;s6;s10;s12;;;s9;s11;;d17s24s26s28;d18s25s27s28;s1;s2;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s15;s15;s20;s21;s22;s23;s24;s25;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.2075,3.9942,0;1.0743,3.4926,0;-.5345,3.324,0;.8674,2.5126,0;-2.0522,2.4528,0;-8.2515,1.2002,0;-6.517,2.1959,0;-7.3843,1.6981,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-3.2889,.5898,0;-5.2803,4.0589,0;-.1318,2.4083,0;1.2364,5.4098,0;2.739,2.9527,0;-9.1188,.7024,0;-7.8821,2.5653,0;-4.654,.9592,0;-3.9152,3.6895,0;-2.9195,1.9549,0;-5.6497,2.6938,0;-4.2846,2.3243,0;-3.7868,1.4571,0;-4.7825,3.1916,0;-.4327,-.2506,0;-.4337,1.2538,0;-.1643,4.3285,0;1.2778,3.9493,0;-.8282,3.7286,0;1.3647,2.4607,0;-1.8033,2.0191,0;-2.3012,2.8864,0;-8.0026,.7666,0;-8.5005,1.6339,0;-6.7659,2.6296,0;-6.2681,1.7623,0;-7.1353,1.2644,0;.4344,-1.7476,0;1.3004,-1.7476,0;1.0331,5.8666,0;3.1103,3.2875,0;-9.12,.2024,0;-8.3821,2.5666,0;-4.6553,.4592,0;-3.914,4.1895,0;

Duplicates DB02484

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02484.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02484.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02484.sdf

Formula	C₁₂H₂₁N₃O₁₃P₂
MW	477.26
InChIKey	HHPOUCCVONEPRK-NSAKMLSWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	16
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	16
Lipinski_Violations	2
XLogP3	0
XLogP	-3.57
logP	-2.3703
PSA	272.97
MR	94.3362
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-643.70323
PM7_Total_Energy_ev	-6511.03181
PM7_Electronic_Energy_ev	-54260.03022
PM7_Dipole_Debye	6.8029
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.606
PM7_LUMO_Energy_ev	-1.741
PM7_COSMO_Area_square_ang	357.4
PM7_COSMO_Volue_cubic_ang	471.98
PM7_Electron_Affinity_ev	1.741
PM7_Ionization_Energy_ev	9.606
PM7_Energy_Gap_ev	7.865
PM7_Global_Hardness_ev	3.9325
PM7_Global_Softness_ev	0.25429116338207247
PM7_Chemical_Potential_ev	-5.6735
PM7_Electronigativity_ev	5.6735
PM7_Back_Donation_Energy_ev	-0.983125
PM7_Electrophilicity_ev	4.092638556897648
OPENEYE_Name	[[(2~{R},3~{S},4~{R},5~{R})-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2~{S})-2,3-dihydroxypropyl] hydrogen phosphate
SMILES	c1cn(c(=O)nc1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC(CO)O)O)O
Canonical_SMILES	OC[C@@H](CO[P@](=O)(O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(nc1=O)N)O)O)O
InChI	1/C12H21N3O13P2/c13-8-1-2-15(12(20)14-8)11-10(19)9(18)7(27-11)5-26-30(23,24)28-29(21,22)25-4-6(17)3-16/h1-2,6-7,9-11,16-19H,3-5H2,(H,21,22)(H,23,24)(H2,13,14,20)/f/h21,23H,13H2
InChI_3D	1S/C12H21N3O13P2/c13-8-1-2-15(12(20)14-8)11-10(19)9(18)7(27-11)5-26-30(23,24)28-29(21,22)25-4-6(17)3-16/h1-2,6-7,9-11,16-19H,3-5H2,(H,21,22)(H,23,24)(H2,13,14,20)/t6-,7+,9+,10+,11+/m0/s1
AuxInfo	1/1/N:1,2,10,11,9,12,7,3,5,6,8,4,15,13,14,22,23,20,21,16,18,25,17,24,27,26,19,28,30,29/E:(21,22)(23,24)/F:1,2,10,11,9,12,7,3,5,6,8,4,15,13,14,22,23,20,21,16,25,18,24,17,27,26,19,28,30,29/rA:51cCCCCCCCCCCCCNNNOOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s5;s6;s7;;;s10s11;d3s4;s2s4s8;s3;d4;;;s7s8;s5;s6;s10;s12;;;s9;s11;;d17s24s26s28;d18s25s27s28;s1;s2;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s15;s15;s20;s21;s22;s23;s24;s25;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.2075,3.9942,0;1.0743,3.4926,0;-.5345,3.324,0;.8674,2.5126,0;-2.0522,2.4528,0;-8.2515,1.2002,0;-6.517,2.1959,0;-7.3843,1.6981,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-3.2889,.5898,0;-5.2803,4.0589,0;-.1318,2.4083,0;1.2364,5.4098,0;2.739,2.9527,0;-9.1188,.7024,0;-7.8821,2.5653,0;-4.654,.9592,0;-3.9152,3.6895,0;-2.9195,1.9549,0;-5.6497,2.6938,0;-4.2846,2.3243,0;-3.7868,1.4571,0;-4.7825,3.1916,0;-.4327,-.2506,0;-.4337,1.2538,0;-.1643,4.3285,0;1.2778,3.9493,0;-.8282,3.7286,0;1.3647,2.4607,0;-1.8033,2.0191,0;-2.3012,2.8864,0;-8.0026,.7666,0;-8.5005,1.6339,0;-6.7659,2.6296,0;-6.2681,1.7623,0;-7.1353,1.2644,0;.4344,-1.7476,0;1.3004,-1.7476,0;1.0331,5.8666,0;3.1103,3.2875,0;-9.12,.2024,0;-8.3821,2.5666,0;-4.6553,.4592,0;-3.914,4.1895,0;
Duplicates	DB02484
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02484.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02484.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02484.sdf