CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00299_t1 (266)

Formula C₁₀H₁₅N₅O₃

MW 253.26

InChIKey JNTOCHDNEULJHD-CBSFVCJONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 7

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 -1.62

logP -0.7261

PSA 130.05

MR 65.3667

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.64658

PM7_Total_Energy_ev -3247.10544

PM7_Electronic_Energy_ev -21335.97876

PM7_Dipole_Debye 9.16364

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.882

PM7_LUMO_Energy_ev -0.218

PM7_COSMO_Area_square_ang 262.84

PM7_COSMO_Volue_cubic_ang 290.69

PM7_Electron_Affinity_ev 0.218

PM7_Ionization_Energy_ev 8.882

PM7_Energy_Gap_ev 8.664

PM7_Global_Hardness_ev 4.332

PM7_Global_Softness_ev 0.23084025854108955

PM7_Chemical_Potential_ev -4.55

PM7_Electronigativity_ev 4.55

PM7_Back_Donation_Energy_ev -1.083

PM7_Electrophilicity_ev 2.3894852262234534

OPENEYE_Name 2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-1~{H}-purin-6-one

SMILES c1nc2c(n1CCC(CO)CO)nc([nH]c2=O)N

Canonical_SMILES OCC(CCn1cnc2c1nc(N)[nH]c2=O)CO

InChI 1/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18)/f/h14H,11H2

InChI_3D 1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18)

AuxInfo 1/1/N:6,7,8,9,1,10,2,3,4,5,15,11,14,12,13,17,18,16/E:(3,4)(16,17)/F:m/E:m/rA:33nCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHH/rB:;d2;s2;;;s6;;;s6s8s9;d1s2;s4s5;s1s3s7;s3d5;s5;d4;s8;s9;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s12;s15;s15;s17;s18;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;2.4437,-3.7284,0;2.1348,-2.7774,0;3.7038,-4.3705,0;1.8016,-4.9885,0;2.7527,-4.6795,0;1.8258,-.1969,0;-.868,-.5079,0;1.8258,-1.8263,0;0,-2.0116,0;-1.7333,-2.0149,0;0,1,0;4.6549,-4.0616,0;.8506,-5.2975,0;2.9178,-1.0115,0;2.9193,-3.574,0;1.9682,-3.8829,0;1.6592,-2.9319,0;2.6103,-2.6229,0;3.5493,-3.895,0;3.8583,-4.8461,0;1.9561,-5.464,0;1.6472,-4.5129,0;2.9072,-5.1551,0;-1.3017,-.2592,0;-2.1667,-1.7655,0;-1.7326,-2.5149,0;4.7588,-3.5725,0;.7466,-5.7865,0;

Duplicates DB00299_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00299_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00299_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00299_t1.sdf

Formula	C₁₀H₁₅N₅O₃
MW	253.26
InChIKey	JNTOCHDNEULJHD-CBSFVCJONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	7
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	-1.62
logP	-0.7261
PSA	130.05
MR	65.3667
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.64658
PM7_Total_Energy_ev	-3247.10544
PM7_Electronic_Energy_ev	-21335.97876
PM7_Dipole_Debye	9.16364
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.882
PM7_LUMO_Energy_ev	-0.218
PM7_COSMO_Area_square_ang	262.84
PM7_COSMO_Volue_cubic_ang	290.69
PM7_Electron_Affinity_ev	0.218
PM7_Ionization_Energy_ev	8.882
PM7_Energy_Gap_ev	8.664
PM7_Global_Hardness_ev	4.332
PM7_Global_Softness_ev	0.23084025854108955
PM7_Chemical_Potential_ev	-4.55
PM7_Electronigativity_ev	4.55
PM7_Back_Donation_Energy_ev	-1.083
PM7_Electrophilicity_ev	2.3894852262234534
OPENEYE_Name	2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-1~{H}-purin-6-one
SMILES	c1nc2c(n1CCC(CO)CO)nc([nH]c2=O)N
Canonical_SMILES	OCC(CCn1cnc2c1nc(N)[nH]c2=O)CO
InChI	1/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18)/f/h14H,11H2
InChI_3D	1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18)
AuxInfo	1/1/N:6,7,8,9,1,10,2,3,4,5,15,11,14,12,13,17,18,16/E:(3,4)(16,17)/F:m/E:m/rA:33nCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHH/rB:;d2;s2;;;s6;;;s6s8s9;d1s2;s4s5;s1s3s7;s3d5;s5;d4;s8;s9;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s12;s15;s15;s17;s18;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;2.4437,-3.7284,0;2.1348,-2.7774,0;3.7038,-4.3705,0;1.8016,-4.9885,0;2.7527,-4.6795,0;1.8258,-.1969,0;-.868,-.5079,0;1.8258,-1.8263,0;0,-2.0116,0;-1.7333,-2.0149,0;0,1,0;4.6549,-4.0616,0;.8506,-5.2975,0;2.9178,-1.0115,0;2.9193,-3.574,0;1.9682,-3.8829,0;1.6592,-2.9319,0;2.6103,-2.6229,0;3.5493,-3.895,0;3.8583,-4.8461,0;1.9561,-5.464,0;1.6472,-4.5129,0;2.9072,-5.1551,0;-1.3017,-.2592,0;-2.1667,-1.7655,0;-1.7326,-2.5149,0;4.7588,-3.5725,0;.7466,-5.7865,0;
Duplicates	DB00299_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00299_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00299_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00299_t1.sdf