CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02075_p0_t0 (2332)

Formula C₁₁H₁₅N₄O₇P

MW 346.24

InChIKey VJTAXXUIRYOXBT-JGAJRDHWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 11

HB_Donor 7

HB_Acceptor 6

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -3.31

logP -1.576

PSA 190.6

MR 79.9068

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -297.13728

PM7_Total_Energy_ev -4543.15741

PM7_Electronic_Energy_ev -31108.06103

PM7_Dipole_Debye 2.00819

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.405

PM7_LUMO_Energy_ev -0.769

PM7_COSMO_Area_square_ang 308.55

PM7_COSMO_Volue_cubic_ang 347.76

PM7_Electron_Affinity_ev 0.769

PM7_Ionization_Energy_ev 9.405

PM7_Energy_Gap_ev 8.636

PM7_Global_Hardness_ev 4.318

PM7_Global_Softness_ev 0.2315886984715146

PM7_Chemical_Potential_ev -5.087

PM7_Electronigativity_ev 5.087

PM7_Back_Donation_Energy_ev -1.0795

PM7_Electrophilicity_ev 2.9964762621584065

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

SMILES c1c(c2c([nH]1)c(=O)nc[nH]2)C3C(C(C(N3)COP(=O)(O)O)O)O

Canonical_SMILES O[C@@H]1[C@H](O)[C@H](N[C@H]1c1c[nH]c2c1[nH]cnc2=O)COP(=O)(O)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)/f/h13,19-20H

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)/t5-,7+,9-,10+/m1/s1

AuxInfo 1/1/N:1,11,5,2,10,3,7,4,9,8,6,13,14,12,15,19,18,16,17,20,21,22,23/E:(19,20,21)/F:1,11,5,2,10,3,7,4,9,8,6,13,14,12,15,19,18,16,20,21,17,22,23/E:(19,20)/rA:38cCCCCCCCCCCCNNNNOOOOOOOPHHHHHHHHHHHHHHH/rB:d1;s2;d3;;s4;s2;s7;s8;s9;s10;d5s6;s1s4;s3s5;s7s10;d6;;s8;s9;;;s11;d17s20s21s22;s1;s5;s7;s8;s9;s10;s11;s11;s13;s14;s15;s18;s19;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;-2.6938,1.3184,0;0,1.6294,0;-1.8258,-.1853,0;.6412,-2.6597,0;-1.8258,2.8263,0;.1578,-7.387,0;2.8689,-.2269,0;3.5398,-3.0278,0;1.4176,-6.7444,0;-.4847,-6.1271,0;.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;-1.8261,-.6853,0;.2689,-2.9935,0;2.8165,.2703,0;3.9964,-2.824,0;1.5218,-7.2334,0;-.5889,-5.6381,0;

Duplicates DB02075_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02075_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02075_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02075_p0_t0.sdf

Formula	C₁₁H₁₅N₄O₇P
MW	346.24
InChIKey	VJTAXXUIRYOXBT-JGAJRDHWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	11
HB_Donor	7
HB_Acceptor	6
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-3.31
logP	-1.576
PSA	190.6
MR	79.9068
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-297.13728
PM7_Total_Energy_ev	-4543.15741
PM7_Electronic_Energy_ev	-31108.06103
PM7_Dipole_Debye	2.00819
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.405
PM7_LUMO_Energy_ev	-0.769
PM7_COSMO_Area_square_ang	308.55
PM7_COSMO_Volue_cubic_ang	347.76
PM7_Electron_Affinity_ev	0.769
PM7_Ionization_Energy_ev	9.405
PM7_Energy_Gap_ev	8.636
PM7_Global_Hardness_ev	4.318
PM7_Global_Softness_ev	0.2315886984715146
PM7_Chemical_Potential_ev	-5.087
PM7_Electronigativity_ev	5.087
PM7_Back_Donation_Energy_ev	-1.0795
PM7_Electrophilicity_ev	2.9964762621584065
OPENEYE_Name	[(2~{R},3~{R},4~{S},5~{S})-3,4-dihydroxy-5-(4-oxo-1,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidin-2-yl]methyl dihydrogen phosphate
SMILES	c1c(c2c([nH]1)c(=O)nc[nH]2)C3C(C(C(N3)COP(=O)(O)O)O)O
Canonical_SMILES	O[C@@H]1[C@H](O)[C@H](N[C@H]1c1c[nH]c2c1[nH]cnc2=O)COP(=O)(O)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)/f/h13,19-20H
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)/t5-,7+,9-,10+/m1/s1
AuxInfo	1/1/N:1,11,5,2,10,3,7,4,9,8,6,13,14,12,15,19,18,16,17,20,21,22,23/E:(19,20,21)/F:1,11,5,2,10,3,7,4,9,8,6,13,14,12,15,19,18,16,20,21,17,22,23/E:(19,20)/rA:38cCCCCCCCCCCCNNNNOOOOOOOPHHHHHHHHHHHHHHH/rB:d1;s2;d3;;s4;s2;s7;s8;s9;s10;d5s6;s1s4;s3s5;s7s10;d6;;s8;s9;;;s11;d17s20s21s22;s1;s5;s7;s8;s9;s10;s11;s11;s13;s14;s15;s18;s19;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;-2.6938,1.3184,0;0,1.6294,0;-1.8258,-.1853,0;.6412,-2.6597,0;-1.8258,2.8263,0;.1578,-7.387,0;2.8689,-.2269,0;3.5398,-3.0278,0;1.4176,-6.7444,0;-.4847,-6.1271,0;.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;-1.8261,-.6853,0;.2689,-2.9935,0;2.8165,.2703,0;3.9964,-2.824,0;1.5218,-7.2334,0;-.5889,-5.6381,0;
Duplicates	DB02075_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02075_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02075_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02075_p0_t0.sdf