CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02075_p0_t1 (2333)

Formula C₁₁H₁₄N₄O₇P

MW 345.23

InChIKey VJTAXXUIRYOXBT-CROPINPQNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 11

HB_Donor 7

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -4.64

logP -1.3618

PSA 195.18

MR 80.8695

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -308.58689

PM7_Total_Energy_ev -4530.27643

PM7_Electronic_Energy_ev -31775.5861

PM7_Dipole_Debye 18.24074

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.574

PM7_LUMO_Energy_ev 1.608

PM7_COSMO_Area_square_ang 294.76

PM7_COSMO_Volue_cubic_ang 339.01

PM7_Electron_Affinity_ev -1.608

PM7_Ionization_Energy_ev 4.574

PM7_Energy_Gap_ev 6.182

PM7_Global_Hardness_ev 3.091

PM7_Global_Softness_ev 0.3235198964736331

PM7_Chemical_Potential_ev -1.483

PM7_Electronigativity_ev 1.483

PM7_Back_Donation_Energy_ev -0.77275

PM7_Electrophilicity_ev 0.35575687479780005

OPENEYE_Name [(2~{R},3~{R},4~{S},5~{S})-3,4-dihydroxy-5-(4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidin-1-ium-2-yl]methyl phosphate

SMILES c1c(c2c([nH]1)c(=O)[nH]cn2)C3C(C(C([NH2+]3)COP(=O)([O-])[O-])O)O

Canonical_SMILES O[C@H]1[C@@H]([NH2+][C@@H]([C@H]1O)COP(=O)(O)O)c1c[nH]c2c1nc[nH]c2=O

InChI 1/C11H15N4O7P/c16-9-5(2-22-23(19,20)21)15-7(10(9)17)4-1-12-8-6(4)13-3-14-11(8)18/h1,3,5,7,9-10,12,15-17H,2H2,(H,13,14,18)(H2,19,20,21)/p-1/fC11H14N4O7P/h14-15H/q-1

InChI_3D 1S/C11H15N4O7P/c16-9-5(2-22-23(19,20)21)15-7(10(9)17)4-1-12-8-6(4)13-3-14-11(8)18/h1,3,5,7,9-10,12,15-17H,2H2,(H,13,14,18)(H2,19,20,21)/p+1/t5-,7+,9-,10+/m1/s1

AuxInfo 1/1/N:1,11,5,2,10,3,7,4,9,8,6,13,12,14,15,21,20,18,16,17,19,22,23/E:(19,20,21)/F:m/E:m/rA:37cCCCCCCCCCCCNNNN+O-O-OOOOOPHHHHHHHHHHHHHH/rB:d1;s2;d3;;s4;s2;s7;s8;s9;s10;s3d5;s1s4;s5s6;s7s10;;;d6;;s8;s9;s11;s16s17d19s22;s1;s5;s7;s8;s9;s10;s11;s11;s13;s14;s15;s15;s20;s21;/rC:.592,.8148,0;;-.9578,.3113,0;-.9578,1.3184,0;-2.6938,.3126,0;-1.8258,1.8263,0;.5407,-1.6644,0;1.4534,-1.2559,0;2.123,-2.0006,0;1.6238,-2.8688,0;1.0837,-4.5334,0;-1.8258,-.1853,0;0,1.6294,0;-2.6938,1.3184,0;.6412,-2.6597,0;.1578,-7.387,0;1.4176,-6.7444,0;-1.8258,2.8263,0;-.4847,-6.1271,0;2.8689,-.2269,0;3.5398,-3.0278,0;.7751,-5.4846,0;.4664,-6.4358,0;1.092,.8148,0;-3.1265,.062,0;.0514,-1.7673,0;1.2029,-.8231,0;2.4575,-1.6289,0;2.0808,-3.0717,0;.6081,-4.3791,0;1.5593,-4.6877,0;.1545,2.1049,0;-3.1275,1.5671,0;.1412,-2.6583,0;.5882,-3.1569,0;2.8165,.2703,0;3.9964,-2.824,0;

Duplicates DB02075_p0_t1;DB02075_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02075_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02075_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02075_p0_t1.sdf

Formula	C₁₁H₁₄N₄O₇P
MW	345.23
InChIKey	VJTAXXUIRYOXBT-CROPINPQNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	11
HB_Donor	7
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-4.64
logP	-1.3618
PSA	195.18
MR	80.8695
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-308.58689
PM7_Total_Energy_ev	-4530.27643
PM7_Electronic_Energy_ev	-31775.5861
PM7_Dipole_Debye	18.24074
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.574
PM7_LUMO_Energy_ev	1.608
PM7_COSMO_Area_square_ang	294.76
PM7_COSMO_Volue_cubic_ang	339.01
PM7_Electron_Affinity_ev	-1.608
PM7_Ionization_Energy_ev	4.574
PM7_Energy_Gap_ev	6.182
PM7_Global_Hardness_ev	3.091
PM7_Global_Softness_ev	0.3235198964736331
PM7_Chemical_Potential_ev	-1.483
PM7_Electronigativity_ev	1.483
PM7_Back_Donation_Energy_ev	-0.77275
PM7_Electrophilicity_ev	0.35575687479780005
OPENEYE_Name	[(2~{R},3~{R},4~{S},5~{S})-3,4-dihydroxy-5-(4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidin-1-ium-2-yl]methyl phosphate
SMILES	c1c(c2c([nH]1)c(=O)[nH]cn2)C3C(C(C([NH2+]3)COP(=O)([O-])[O-])O)O
Canonical_SMILES	O[C@H]1[C@@H]([NH2+][C@@H]([C@H]1O)COP(=O)(O)O)c1c[nH]c2c1nc[nH]c2=O
InChI	1/C11H15N4O7P/c16-9-5(2-22-23(19,20)21)15-7(10(9)17)4-1-12-8-6(4)13-3-14-11(8)18/h1,3,5,7,9-10,12,15-17H,2H2,(H,13,14,18)(H2,19,20,21)/p-1/fC11H14N4O7P/h14-15H/q-1
InChI_3D	1S/C11H15N4O7P/c16-9-5(2-22-23(19,20)21)15-7(10(9)17)4-1-12-8-6(4)13-3-14-11(8)18/h1,3,5,7,9-10,12,15-17H,2H2,(H,13,14,18)(H2,19,20,21)/p+1/t5-,7+,9-,10+/m1/s1
AuxInfo	1/1/N:1,11,5,2,10,3,7,4,9,8,6,13,12,14,15,21,20,18,16,17,19,22,23/E:(19,20,21)/F:m/E:m/rA:37cCCCCCCCCCCCNNNN+O-O-OOOOOPHHHHHHHHHHHHHH/rB:d1;s2;d3;;s4;s2;s7;s8;s9;s10;s3d5;s1s4;s5s6;s7s10;;;d6;;s8;s9;s11;s16s17d19s22;s1;s5;s7;s8;s9;s10;s11;s11;s13;s14;s15;s15;s20;s21;/rC:.592,.8148,0;;-.9578,.3113,0;-.9578,1.3184,0;-2.6938,.3126,0;-1.8258,1.8263,0;.5407,-1.6644,0;1.4534,-1.2559,0;2.123,-2.0006,0;1.6238,-2.8688,0;1.0837,-4.5334,0;-1.8258,-.1853,0;0,1.6294,0;-2.6938,1.3184,0;.6412,-2.6597,0;.1578,-7.387,0;1.4176,-6.7444,0;-1.8258,2.8263,0;-.4847,-6.1271,0;2.8689,-.2269,0;3.5398,-3.0278,0;.7751,-5.4846,0;.4664,-6.4358,0;1.092,.8148,0;-3.1265,.062,0;.0514,-1.7673,0;1.2029,-.8231,0;2.4575,-1.6289,0;2.0808,-3.0717,0;.6081,-4.3791,0;1.5593,-4.6877,0;.1545,2.1049,0;-3.1275,1.5671,0;.1412,-2.6583,0;.5882,-3.1569,0;2.8165,.2703,0;3.9964,-2.824,0;
Duplicates	DB02075_p0_t1;DB02075_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02075_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02075_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02075_p0_t1.sdf