CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06185_p0 (5693)

Formula C₁₁H₁₄N₄O₄

MW 266.26

InChIKey IWKXDMQDITUYRK-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 8

HB_Donor 6

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP -2.28

logP -1.693

PSA 134.26

MR 68.9965

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.85344

PM7_Total_Energy_ev -3465.32617

PM7_Electronic_Energy_ev -23114.73913

PM7_Dipole_Debye 4.85929

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.324

PM7_LUMO_Energy_ev -0.682

PM7_COSMO_Area_square_ang 261.7

PM7_COSMO_Volue_cubic_ang 290.86

PM7_Electron_Affinity_ev 0.682

PM7_Ionization_Energy_ev 9.324

PM7_Energy_Gap_ev 8.642

PM7_Global_Hardness_ev 4.321

PM7_Global_Softness_ev 0.23142791020597084

PM7_Chemical_Potential_ev -5.003

PM7_Electronigativity_ev 5.003

PM7_Back_Donation_Energy_ev -1.08025

PM7_Electrophilicity_ev 2.896321337653321

OPENEYE_Name 7-[(2~{S},3~{S},4~{R},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one

SMILES c1c(c2c([nH]1)c(=O)[nH]cn2)C3C(C(C(N3)CO)O)O

Canonical_SMILES OC[C@H]1N[C@H]([C@@H]([C@@H]1O)O)c1c[nH]c2c1nc[nH]c2=O

InChI 1/C11H14N4O4/c16-2-5-9(17)10(18)7(15-5)4-1-12-8-6(4)13-3-14-11(8)19/h1,3,5,7,9-10,12,15-18H,2H2,(H,13,14,19)/f/h14H

InChI_3D 1S/C11H14N4O4/c16-2-5-9(17)10(18)7(15-5)4-1-12-8-6(4)13-3-14-11(8)19/h1,3,5,7,9-10,12,15-18H,2H2,(H,13,14,19)/t5-,7+,9-,10+/m1/s1

AuxInfo 1/1/N:1,11,5,2,10,3,7,4,9,8,6,13,12,14,15,19,18,17,16/F:m/rA:33cCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHH/rB:d1;s2;d3;;s4;s2;s7;s8;s9;s10;s3d5;s1s4;s5s6;s7s10;d6;s8;s9;s11;s1;s5;s7;s8;s9;s10;s11;s11;s13;s14;s15;s17;s18;s19;/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;-1.8258,2.8263,0;2.8689,-.2269,0;3.5398,-3.0278,0;.7751,-5.4846,0;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;.2689,-2.9935,0;2.8165,.2703,0;3.9964,-2.824,0;.286,-5.5887,0;

Duplicates DB06185_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06185_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06185_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06185_p0.sdf

Formula	C₁₁H₁₄N₄O₄
MW	266.26
InChIKey	IWKXDMQDITUYRK-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	8
HB_Donor	6
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	-2.28
logP	-1.693
PSA	134.26
MR	68.9965
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.85344
PM7_Total_Energy_ev	-3465.32617
PM7_Electronic_Energy_ev	-23114.73913
PM7_Dipole_Debye	4.85929
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.324
PM7_LUMO_Energy_ev	-0.682
PM7_COSMO_Area_square_ang	261.7
PM7_COSMO_Volue_cubic_ang	290.86
PM7_Electron_Affinity_ev	0.682
PM7_Ionization_Energy_ev	9.324
PM7_Energy_Gap_ev	8.642
PM7_Global_Hardness_ev	4.321
PM7_Global_Softness_ev	0.23142791020597084
PM7_Chemical_Potential_ev	-5.003
PM7_Electronigativity_ev	5.003
PM7_Back_Donation_Energy_ev	-1.08025
PM7_Electrophilicity_ev	2.896321337653321
OPENEYE_Name	7-[(2~{S},3~{S},4~{R},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
SMILES	c1c(c2c([nH]1)c(=O)[nH]cn2)C3C(C(C(N3)CO)O)O
Canonical_SMILES	OC[C@H]1N[C@H]([C@@H]([C@@H]1O)O)c1c[nH]c2c1nc[nH]c2=O
InChI	1/C11H14N4O4/c16-2-5-9(17)10(18)7(15-5)4-1-12-8-6(4)13-3-14-11(8)19/h1,3,5,7,9-10,12,15-18H,2H2,(H,13,14,19)/f/h14H
InChI_3D	1S/C11H14N4O4/c16-2-5-9(17)10(18)7(15-5)4-1-12-8-6(4)13-3-14-11(8)19/h1,3,5,7,9-10,12,15-18H,2H2,(H,13,14,19)/t5-,7+,9-,10+/m1/s1
AuxInfo	1/1/N:1,11,5,2,10,3,7,4,9,8,6,13,12,14,15,19,18,17,16/F:m/rA:33cCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHH/rB:d1;s2;d3;;s4;s2;s7;s8;s9;s10;s3d5;s1s4;s5s6;s7s10;d6;s8;s9;s11;s1;s5;s7;s8;s9;s10;s11;s11;s13;s14;s15;s17;s18;s19;/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;-1.8258,2.8263,0;2.8689,-.2269,0;3.5398,-3.0278,0;.7751,-5.4846,0;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;.2689,-2.9935,0;2.8165,.2703,0;3.9964,-2.824,0;.286,-5.5887,0;
Duplicates	DB06185_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06185_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06185_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06185_p0.sdf