CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02230_p0 (2485)

Formula C₁₁H₁₅N₅O₄

MW 281.27

InChIKey KBIDJCVAURJXFG-PYVXGBHJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 7

HB_Acceptor 4

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -2.61

logP -1.5296

PSA 160.28

MR 73.4009

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.91082

PM7_Total_Energy_ev -3665.13542

PM7_Electronic_Energy_ev -25329.42004

PM7_Dipole_Debye 5.6584

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.958

PM7_LUMO_Energy_ev -0.382

PM7_COSMO_Area_square_ang 273.22

PM7_COSMO_Volue_cubic_ang 305.79

PM7_Electron_Affinity_ev 0.382

PM7_Ionization_Energy_ev 8.958

PM7_Energy_Gap_ev 8.576

PM7_Global_Hardness_ev 4.288

PM7_Global_Softness_ev 0.2332089552238806

PM7_Chemical_Potential_ev -4.67

PM7_Electronigativity_ev 4.67

PM7_Back_Donation_Energy_ev -1.072

PM7_Electrophilicity_ev 2.543015391791045

OPENEYE_Name 2-amino-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]c(n2)N)C3C(C(C(N3)CO)O)O

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

InChI 1/C11H15N5O4/c12-11-15-5-3(1-13-7(5)10(20)16-11)6-9(19)8(18)4(2-17)14-6/h1,4,6,8-9,13-14,17-19H,2H2,(H3,12,15,16,20)/f/h16H,12H2

InChI_3D 1S/C11H15N5O4/c12-11-15-5-3(1-13-7(5)10(20)16-11)6-9(19)8(18)4(2-17)14-6/h1,4,6,8-9,13-14,17-19H,2H2,(H3,12,15,16,20)/t4-,6+,8-,9+/m1/s1

AuxInfo 1/1/N:1,11,2,10,3,7,4,9,8,5,6,16,13,15,12,14,20,19,18,17/F:m/rA:35cCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHH/rB:d1;s2;d3;s4;;s2;s7;s8;s9;s10;s3d6;s1s4;s5s6;s7s10;s6;d5;s8;s9;s11;s1;s7;s8;s9;s10;s11;s11;s13;s14;s15;s16;s16;s18;s19;s20;/rC:.592,.8148,0;;-.9578,.3113,0;-.9578,1.3184,0;-1.8258,1.8263,0;-2.6938,.3126,0;.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;-3.5591,-.1886,0;-1.8258,2.8263,0;2.8689,-.2269,0;3.5398,-3.0278,0;.7751,-5.4846,0;1.092,.8148,0;.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;-3.5584,-.6886,0;-3.9925,.0608,0;2.8165,.2703,0;3.9964,-2.824,0;.286,-5.5887,0;

Duplicates DB02230_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02230_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02230_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02230_p0.sdf

Formula	C₁₁H₁₅N₅O₄
MW	281.27
InChIKey	KBIDJCVAURJXFG-PYVXGBHJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	7
HB_Acceptor	4
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-2.61
logP	-1.5296
PSA	160.28
MR	73.4009
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.91082
PM7_Total_Energy_ev	-3665.13542
PM7_Electronic_Energy_ev	-25329.42004
PM7_Dipole_Debye	5.6584
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.958
PM7_LUMO_Energy_ev	-0.382
PM7_COSMO_Area_square_ang	273.22
PM7_COSMO_Volue_cubic_ang	305.79
PM7_Electron_Affinity_ev	0.382
PM7_Ionization_Energy_ev	8.958
PM7_Energy_Gap_ev	8.576
PM7_Global_Hardness_ev	4.288
PM7_Global_Softness_ev	0.2332089552238806
PM7_Chemical_Potential_ev	-4.67
PM7_Electronigativity_ev	4.67
PM7_Back_Donation_Energy_ev	-1.072
PM7_Electrophilicity_ev	2.543015391791045
OPENEYE_Name	2-amino-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]c(n2)N)C3C(C(C(N3)CO)O)O
Canonical_SMILES	OC[C@H]1N[C@H]([C@@H]([C@@H]1O)O)c1c[nH]c2c1nc(N)[nH]c2=O
InChI	1/C11H15N5O4/c12-11-15-5-3(1-13-7(5)10(20)16-11)6-9(19)8(18)4(2-17)14-6/h1,4,6,8-9,13-14,17-19H,2H2,(H3,12,15,16,20)/f/h16H,12H2
InChI_3D	1S/C11H15N5O4/c12-11-15-5-3(1-13-7(5)10(20)16-11)6-9(19)8(18)4(2-17)14-6/h1,4,6,8-9,13-14,17-19H,2H2,(H3,12,15,16,20)/t4-,6+,8-,9+/m1/s1
AuxInfo	1/1/N:1,11,2,10,3,7,4,9,8,5,6,16,13,15,12,14,20,19,18,17/F:m/rA:35cCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHH/rB:d1;s2;d3;s4;;s2;s7;s8;s9;s10;s3d6;s1s4;s5s6;s7s10;s6;d5;s8;s9;s11;s1;s7;s8;s9;s10;s11;s11;s13;s14;s15;s16;s16;s18;s19;s20;/rC:.592,.8148,0;;-.9578,.3113,0;-.9578,1.3184,0;-1.8258,1.8263,0;-2.6938,.3126,0;.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;-3.5591,-.1886,0;-1.8258,2.8263,0;2.8689,-.2269,0;3.5398,-3.0278,0;.7751,-5.4846,0;1.092,.8148,0;.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;-3.5584,-.6886,0;-3.9925,.0608,0;2.8165,.2703,0;3.9964,-2.824,0;.286,-5.5887,0;
Duplicates	DB02230_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02230_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02230_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02230_p0.sdf