CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01945_s0_t1 (2183)

Formula C₉H₁₁N₃O₉P

MW 336.17

InChIKey KEEGVPSNTAZXSV-SPSVTJPSNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 35

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 12

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -4.98

logP -3.8556

PSA 211.14

MR 74.8161

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -361.95965

PM7_Total_Energy_ev -4646.69728

PM7_Electronic_Energy_ev -32398.98561

PM7_Dipole_Debye 9.22971

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.66

PM7_LUMO_Energy_ev 0.042

PM7_COSMO_Area_square_ang 260.83

PM7_COSMO_Volue_cubic_ang 312.22

PM7_Electron_Affinity_ev -0.042

PM7_Ionization_Energy_ev 4.66

PM7_Energy_Gap_ev 4.702

PM7_Global_Hardness_ev 2.351

PM7_Global_Softness_ev 0.42535091450446616

PM7_Chemical_Potential_ev -2.309

PM7_Electronigativity_ev 2.309

PM7_Back_Donation_Energy_ev -0.58775

PM7_Electrophilicity_ev 1.133875159506593

OPENEYE_Name [(2~{R},3~{R},4~{R},5~{R})-5-(4-carbamoyl-5-oxo-imidazol-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphate

SMILES C1=[N+](C(=O)C(=N1)C(=O)N)C2C(C(C(O2)COP(=O)([O-])[O-])O)O

Canonical_SMILES O[C@@H]1[C@@H](O)[C@H](O[C@H]1[N]1=CN=C(C1=O)C(=O)N)COP(=O)(O)O

InChI 1/C9H12N3O9P/c10-7(15)4-8(16)12(2-11-4)9-6(14)5(13)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,13-14H,1H2,(H3-,10,15,17,18,19)/p-1/fC9H11N3O9P/h10H2/q-1

InChI_3D 1S/C9H13N3O9P/c10-7(15)4-8(16)12(2-11-4)9-6(14)5(13)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,13-14H,1H2,(H2,10,15)(H2,17,18,19)/t3-,5+,6-,9-/m1/s1

AuxInfo 1/2/N:9,1,7,3,5,6,4,2,8,12,10,11,18,19,15,13,14,16,20,21,17,22/E:(17,18,19)/F:m/E:m/CRV:12+1,19-1/rA:33cCCCCCCCCCNN+NOO-OOOOOO-OPHHHHHHHHHHH/rB:;s2;s3;;s5;s5;s6;s7;s1d3;d1s2s8;s4;d2;;d4;;s7s8;s5;s6;;s9;s14d16s20s21;s1;s5;s6;s7;s8;s9;s9;s12;s12;s18;s19;/rC:1.6196,0,0;;.3065,-.9519,0;-.2824,-1.7601,0;1.4633,3.0733,0;.5973,2.5703,0;2.2064,2.4042,0;.8057,1.5907,0;3.7254,1.5353,0;1.3079,-.9519,0;.8072,.5907,0;.1232,-2.6742,0;-.9512,.3087,0;6.3295,.0458,0;-1.2767,-1.6543,0;4.9649,-.3257,0;1.805,1.4879,0;.4322,4.4874,0;-1.0666,2.0279,0;5.958,1.4103,0;4.5934,1.0388,0;5.4615,.5423,0;2.0953,.1539,0;1.8346,3.4082,0;.3931,3.0268,0;2.4994,2.8093,0;.3085,1.538,0;3.9737,1.9693,0;3.4771,1.1013,0;.6204,-2.7271,0;-.1713,-3.0783,0;.6348,4.9445,0;-1.4385,2.3621,0;

Duplicates DB01945_s0_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01945_s0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01945_s0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01945_s0_t1.sdf

Formula	C₉H₁₁N₃O₉P
MW	336.17
InChIKey	KEEGVPSNTAZXSV-SPSVTJPSNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	35
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	12
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-4.98
logP	-3.8556
PSA	211.14
MR	74.8161
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-361.95965
PM7_Total_Energy_ev	-4646.69728
PM7_Electronic_Energy_ev	-32398.98561
PM7_Dipole_Debye	9.22971
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.66
PM7_LUMO_Energy_ev	0.042
PM7_COSMO_Area_square_ang	260.83
PM7_COSMO_Volue_cubic_ang	312.22
PM7_Electron_Affinity_ev	-0.042
PM7_Ionization_Energy_ev	4.66
PM7_Energy_Gap_ev	4.702
PM7_Global_Hardness_ev	2.351
PM7_Global_Softness_ev	0.42535091450446616
PM7_Chemical_Potential_ev	-2.309
PM7_Electronigativity_ev	2.309
PM7_Back_Donation_Energy_ev	-0.58775
PM7_Electrophilicity_ev	1.133875159506593
OPENEYE_Name	[(2~{R},3~{R},4~{R},5~{R})-5-(4-carbamoyl-5-oxo-imidazol-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphate
SMILES	C1=[N+](C(=O)C(=N1)C(=O)N)C2C(C(C(O2)COP(=O)([O-])[O-])O)O
Canonical_SMILES	O[C@@H]1[C@@H](O)[C@H](O[C@H]1[N]1=CN=C(C1=O)C(=O)N)COP(=O)(O)O
InChI	1/C9H12N3O9P/c10-7(15)4-8(16)12(2-11-4)9-6(14)5(13)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,13-14H,1H2,(H3-,10,15,17,18,19)/p-1/fC9H11N3O9P/h10H2/q-1
InChI_3D	1S/C9H13N3O9P/c10-7(15)4-8(16)12(2-11-4)9-6(14)5(13)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,13-14H,1H2,(H2,10,15)(H2,17,18,19)/t3-,5+,6-,9-/m1/s1
AuxInfo	1/2/N:9,1,7,3,5,6,4,2,8,12,10,11,18,19,15,13,14,16,20,21,17,22/E:(17,18,19)/F:m/E:m/CRV:12+1,19-1/rA:33cCCCCCCCCCNN+NOO-OOOOOO-OPHHHHHHHHHHH/rB:;s2;s3;;s5;s5;s6;s7;s1d3;d1s2s8;s4;d2;;d4;;s7s8;s5;s6;;s9;s14d16s20s21;s1;s5;s6;s7;s8;s9;s9;s12;s12;s18;s19;/rC:1.6196,0,0;;.3065,-.9519,0;-.2824,-1.7601,0;1.4633,3.0733,0;.5973,2.5703,0;2.2064,2.4042,0;.8057,1.5907,0;3.7254,1.5353,0;1.3079,-.9519,0;.8072,.5907,0;.1232,-2.6742,0;-.9512,.3087,0;6.3295,.0458,0;-1.2767,-1.6543,0;4.9649,-.3257,0;1.805,1.4879,0;.4322,4.4874,0;-1.0666,2.0279,0;5.958,1.4103,0;4.5934,1.0388,0;5.4615,.5423,0;2.0953,.1539,0;1.8346,3.4082,0;.3931,3.0268,0;2.4994,2.8093,0;.3085,1.538,0;3.9737,1.9693,0;3.4771,1.1013,0;.6204,-2.7271,0;-.1713,-3.0783,0;.6348,4.9445,0;-1.4385,2.3621,0;
Duplicates	DB01945_s0_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01945_s0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01945_s0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01945_s0_t1.sdf