CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11676_p7 (9382)

Formula C₁₁H₁₆N₅O₃

MW 266.28

InChIKey AMFDITJFBUXZQN-LIDMNRQENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 35

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 8

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP -2.52

logP -0.6087

PSA 144.89

MR 71.5379

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 71.7989

PM7_Total_Energy_ev -3377.19106

PM7_Electronic_Energy_ev -23669.24279

PM7_Dipole_Debye 2.72272

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.328

PM7_LUMO_Energy_ev -3.93

PM7_COSMO_Area_square_ang 261.72

PM7_COSMO_Volue_cubic_ang 294.96

PM7_Electron_Affinity_ev 3.93

PM7_Ionization_Energy_ev 12.328

PM7_Energy_Gap_ev 8.398

PM7_Global_Hardness_ev 4.199

PM7_Global_Softness_ev 0.23815194093831865

PM7_Chemical_Potential_ev -8.129

PM7_Electronigativity_ev 8.129

PM7_Back_Donation_Energy_ev -1.04975

PM7_Electrophilicity_ev 7.868616456299119

OPENEYE_Name (2~{S},3~{S},4~{R},5~{R})-2-(4-amino-5~{H}-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)pyrrolidin-1-ium-3,4-diol

SMILES c1c(c2c([nH]1)c(ncn2)N)C3C(C(C([NH2+]3)CO)O)O

Canonical_SMILES OC[C@H]1[NH2+][C@H]([C@@H]([C@@H]1O)O)c1c[nH]c2c1ncnc2N

InChI 1/C11H15N5O3/c12-11-8-6(14-3-15-11)4(1-13-8)7-10(19)9(18)5(2-17)16-7/h1,3,5,7,9-10,13,16-19H,2H2,(H2,12,14,15)/p+1/fC11H16N5O3/h16H,12H2/q+1

InChI_3D 1S/C11H15N5O3/c12-11-8-6(14-3-15-11)4(1-13-8)7-10(19)9(18)5(2-17)16-7/h1,3,5,7,9-10,13,16-19H,2H2,(H2,12,14,15)/p+1/t5-,7+,9-,10+/m1/s1

AuxInfo 1/1/N:1,11,2,3,10,4,7,5,9,8,6,16,14,12,13,15,19,18,17/F:m/rA:35cCCCCCCCCCCCNNNN+NOOOHHHHHHHHHHHHHHHH/rB:;d1;s3;d4;s5;s3;s7;s8;s9;s10;d2s4;s2d6;s1s5;s7s10;s6;s8;s9;s11;s1;s2;s7;s8;s9;s10;s11;s11;s14;s15;s16;s16;s17;s18;s19;s15;/rC:.592,.8148,0;-2.6938,.3126,0;;-.9578,.3113,0;-.9578,1.3184,0;-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;-2.6938,1.3184,0;0,1.6294,0;.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;.1412,-2.6583,0;-2.2588,3.0763,0;-1.3928,3.0763,0;2.8165,.2703,0;3.9964,-2.824,0;.286,-5.5887,0;.5882,-3.1569,0;

Duplicates DB11676_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11676_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11676_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11676_p7.sdf

Formula	C₁₁H₁₆N₅O₃
MW	266.28
InChIKey	AMFDITJFBUXZQN-LIDMNRQENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	35
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	8
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	-2.52
logP	-0.6087
PSA	144.89
MR	71.5379
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	71.7989
PM7_Total_Energy_ev	-3377.19106
PM7_Electronic_Energy_ev	-23669.24279
PM7_Dipole_Debye	2.72272
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.328
PM7_LUMO_Energy_ev	-3.93
PM7_COSMO_Area_square_ang	261.72
PM7_COSMO_Volue_cubic_ang	294.96
PM7_Electron_Affinity_ev	3.93
PM7_Ionization_Energy_ev	12.328
PM7_Energy_Gap_ev	8.398
PM7_Global_Hardness_ev	4.199
PM7_Global_Softness_ev	0.23815194093831865
PM7_Chemical_Potential_ev	-8.129
PM7_Electronigativity_ev	8.129
PM7_Back_Donation_Energy_ev	-1.04975
PM7_Electrophilicity_ev	7.868616456299119
OPENEYE_Name	(2~{S},3~{S},4~{R},5~{R})-2-(4-amino-5~{H}-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)pyrrolidin-1-ium-3,4-diol
SMILES	c1c(c2c([nH]1)c(ncn2)N)C3C(C(C([NH2+]3)CO)O)O
Canonical_SMILES	OC[C@H]1[NH2+][C@H]([C@@H]([C@@H]1O)O)c1c[nH]c2c1ncnc2N
InChI	1/C11H15N5O3/c12-11-8-6(14-3-15-11)4(1-13-8)7-10(19)9(18)5(2-17)16-7/h1,3,5,7,9-10,13,16-19H,2H2,(H2,12,14,15)/p+1/fC11H16N5O3/h16H,12H2/q+1
InChI_3D	1S/C11H15N5O3/c12-11-8-6(14-3-15-11)4(1-13-8)7-10(19)9(18)5(2-17)16-7/h1,3,5,7,9-10,13,16-19H,2H2,(H2,12,14,15)/p+1/t5-,7+,9-,10+/m1/s1
AuxInfo	1/1/N:1,11,2,3,10,4,7,5,9,8,6,16,14,12,13,15,19,18,17/F:m/rA:35cCCCCCCCCCCCNNNN+NOOOHHHHHHHHHHHHHHHH/rB:;d1;s3;d4;s5;s3;s7;s8;s9;s10;d2s4;s2d6;s1s5;s7s10;s6;s8;s9;s11;s1;s2;s7;s8;s9;s10;s11;s11;s14;s15;s16;s16;s17;s18;s19;s15;/rC:.592,.8148,0;-2.6938,.3126,0;;-.9578,.3113,0;-.9578,1.3184,0;-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;-2.6938,1.3184,0;0,1.6294,0;.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;.1412,-2.6583,0;-2.2588,3.0763,0;-1.3928,3.0763,0;2.8165,.2703,0;3.9964,-2.824,0;.286,-5.5887,0;.5882,-3.1569,0;
Duplicates	DB11676_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11676_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11676_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11676_p7.sdf