CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12438 (10201)

Formula C₁₁H₁₃N₅O₃

MW 263.26

InChIKey KMUNHOKTIVSFRA-BPHJGAPSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.49

logP -0.5014

PSA 130.05

MR 68.1177

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.43587

PM7_Total_Energy_ev -3340.91262

PM7_Electronic_Energy_ev -21560.11881

PM7_Dipole_Debye 5.65425

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.916

PM7_LUMO_Energy_ev -0.636

PM7_COSMO_Area_square_ang 272

PM7_COSMO_Volue_cubic_ang 295.64

PM7_Electron_Affinity_ev 0.636

PM7_Ionization_Energy_ev 8.916

PM7_Energy_Gap_ev 8.28

PM7_Global_Hardness_ev 4.14

PM7_Global_Softness_ev 0.24154589371980675

PM7_Chemical_Potential_ev -4.776

PM7_Electronigativity_ev 4.776

PM7_Back_Donation_Energy_ev -1.035

PM7_Electrophilicity_ev 2.7548521739130436

OPENEYE_Name 2-amino-9-[(~{Z})-[2,2-bis(hydroxymethyl)cyclopropylidene]methyl]-1~{H}-purin-6-one

SMILES c1nc2c(n1C=C3CC3(CO)CO)nc([nH]c2=O)N

Canonical_SMILES OCC1(CO)C/C/1=C/n1cnc2c1nc(N)[nH]c2=O

InChI 1/C11H13N5O3/c12-10-14-8-7(9(19)15-10)13-5-16(8)2-6-1-11(6,3-17)4-18/h2,5,17-18H,1,3-4H2,(H3,12,14,15,19)/f/h15H,12H2

InChI_3D 1S/C11H13N5O3/c12-10-14-8-7(9(19)15-10)13-5-16(8)2-6-1-11(6,3-17)4-18/h2,5,17-18H,1,3-4H2,(H3,12,14,15,19)/b6-2-

AuxInfo 1/1/N:8,7,10,11,1,5,2,3,4,6,9,16,12,13,15,14,18,19,17/E:(3,4)(17,18)/F:m/E:m/rA:32nCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHH/rB:;d2;s2;;;w5;s5;s5s8;s9;s9;d1s2;s3d6;s1s3s7;s4s6;s6;d4;s10;s11;s1;s7;s8;s8;s10;s10;s11;s11;s15;s16;s16;s18;s19;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;1.4656,-3.5205,0;-.868,-1.5137,0;2.1348,-2.7774,0;.5144,-3.8289,0;1.2578,-4.5006,0;2.1849,-4.8754,0;.329,-5.9838,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;-1.7333,-2.0149,0;0,1,0;3.112,-5.2502,0;-.2017,-6.8313,0;2.9178,-1.0115,0;2.6238,-2.8814,0;.12,-4.1363,0;.28,-3.3872,0;2.3723,-4.4118,0;1.9975,-5.3389,0;.7528,-6.2491,0;-.0948,-5.7184,0;-1.3017,-.2592,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;3.5061,-4.9425,0;.0326,-7.273,0;

Duplicates DB12438

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12438.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12438.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12438.sdf

Formula	C₁₁H₁₃N₅O₃
MW	263.26
InChIKey	KMUNHOKTIVSFRA-BPHJGAPSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.49
logP	-0.5014
PSA	130.05
MR	68.1177
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.43587
PM7_Total_Energy_ev	-3340.91262
PM7_Electronic_Energy_ev	-21560.11881
PM7_Dipole_Debye	5.65425
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.916
PM7_LUMO_Energy_ev	-0.636
PM7_COSMO_Area_square_ang	272
PM7_COSMO_Volue_cubic_ang	295.64
PM7_Electron_Affinity_ev	0.636
PM7_Ionization_Energy_ev	8.916
PM7_Energy_Gap_ev	8.28
PM7_Global_Hardness_ev	4.14
PM7_Global_Softness_ev	0.24154589371980675
PM7_Chemical_Potential_ev	-4.776
PM7_Electronigativity_ev	4.776
PM7_Back_Donation_Energy_ev	-1.035
PM7_Electrophilicity_ev	2.7548521739130436
OPENEYE_Name	2-amino-9-[(~{Z})-[2,2-bis(hydroxymethyl)cyclopropylidene]methyl]-1~{H}-purin-6-one
SMILES	c1nc2c(n1C=C3CC3(CO)CO)nc([nH]c2=O)N
Canonical_SMILES	OCC1(CO)C/C/1=C/n1cnc2c1nc(N)[nH]c2=O
InChI	1/C11H13N5O3/c12-10-14-8-7(9(19)15-10)13-5-16(8)2-6-1-11(6,3-17)4-18/h2,5,17-18H,1,3-4H2,(H3,12,14,15,19)/f/h15H,12H2
InChI_3D	1S/C11H13N5O3/c12-10-14-8-7(9(19)15-10)13-5-16(8)2-6-1-11(6,3-17)4-18/h2,5,17-18H,1,3-4H2,(H3,12,14,15,19)/b6-2-
AuxInfo	1/1/N:8,7,10,11,1,5,2,3,4,6,9,16,12,13,15,14,18,19,17/E:(3,4)(17,18)/F:m/E:m/rA:32nCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHH/rB:;d2;s2;;;w5;s5;s5s8;s9;s9;d1s2;s3d6;s1s3s7;s4s6;s6;d4;s10;s11;s1;s7;s8;s8;s10;s10;s11;s11;s15;s16;s16;s18;s19;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;1.4656,-3.5205,0;-.868,-1.5137,0;2.1348,-2.7774,0;.5144,-3.8289,0;1.2578,-4.5006,0;2.1849,-4.8754,0;.329,-5.9838,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;-1.7333,-2.0149,0;0,1,0;3.112,-5.2502,0;-.2017,-6.8313,0;2.9178,-1.0115,0;2.6238,-2.8814,0;.12,-4.1363,0;.28,-3.3872,0;2.3723,-4.4118,0;1.9975,-5.3389,0;.7528,-6.2491,0;-.0948,-5.7184,0;-1.3017,-.2592,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;3.5061,-4.9425,0;.0326,-7.273,0;
Duplicates	DB12438
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12438.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12438.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12438.sdf