CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03769 (4051)

Formula C₉H₁₁N₅O₄

MW 253.22

InChIKey LIEMBEWXEZJEEZ-ZCNSRCNJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 9

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -2.15

logP -1.2039

PSA 147.38

MR 59.5058

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.03042

PM7_Total_Energy_ev -3365.67967

PM7_Electronic_Energy_ev -20685.4462

PM7_Dipole_Debye 1.7468

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.129

PM7_LUMO_Energy_ev -0.532

PM7_COSMO_Area_square_ang 252.63

PM7_COSMO_Volue_cubic_ang 272.05

PM7_Electron_Affinity_ev 0.532

PM7_Ionization_Energy_ev 9.129

PM7_Energy_Gap_ev 8.597

PM7_Global_Hardness_ev 4.2985

PM7_Global_Softness_ev 0.23263929277654996

PM7_Chemical_Potential_ev -4.8305

PM7_Electronigativity_ev 4.8305

PM7_Back_Donation_Energy_ev -1.074625

PM7_Electrophilicity_ev 2.714171251599395

OPENEYE_Name (2~{R},3~{R})-4-(6-aminopurin-9-yl)-2,3-dihydroxy-butanoic acid

SMILES c1nc2c(c(n1)N)ncn2CC(C(C(=O)O)O)O

Canonical_SMILES O[C@@H]([C@H](C(=O)O)O)Cn1cnc2c1ncnc2N

InChI 1/C9H11N5O4/c10-7-5-8(12-2-11-7)14(3-13-5)1-4(15)6(16)9(17)18/h2-4,6,15-16H,1H2,(H,17,18)(H2,10,11,12)/f/h17H,10H2

InChI_3D 1S/C9H11N5O4/c10-7-5-8(12-2-11-7)14(3-13-5)1-4(15)6(16)9(17)18/h2-4,6,15-16H,1H2,(H,17,18)(H2,10,11,12)/t4-,6-/m1/s1

AuxInfo 1/1/N:7,1,2,9,3,8,5,4,6,14,11,10,12,13,18,17,15,16/E:(17,18)/F:7,1,2,9,3,8,5,4,6,14,11,10,12,13,18,17,16,15/rA:29cCCCCCCCCCNNNNNOOOOHHHHHHHHHHH/rB:;;d3;s3;;;s6;s7s8;d1s4;s1d5;d2s3;s2s4s7;s5;d6;s6;s8;s9;s1;s2;s7;s7;s8;s9;s14;s14;s16;s17;s18;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;3.0617,-5.6306,0;2.1348,-2.7774,0;2.7527,-4.6795,0;2.4437,-3.7284,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;2.3925,-6.3737,0;4.0398,-5.8385,0;1.8016,-4.9885,0;3.3948,-3.4195,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.6592,-2.9319,0;2.6103,-2.6229,0;3.2282,-4.525,0;1.9682,-3.8829,0;-.433,1.25,0;.433,1.25,0;4.1943,-6.3141,0;1.6977,-5.4776,0;3.4988,-2.9304,0;

Duplicates DB03769

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03769.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03769.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03769.sdf

Formula	C₉H₁₁N₅O₄
MW	253.22
InChIKey	LIEMBEWXEZJEEZ-ZCNSRCNJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	9
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-2.15
logP	-1.2039
PSA	147.38
MR	59.5058
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.03042
PM7_Total_Energy_ev	-3365.67967
PM7_Electronic_Energy_ev	-20685.4462
PM7_Dipole_Debye	1.7468
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.129
PM7_LUMO_Energy_ev	-0.532
PM7_COSMO_Area_square_ang	252.63
PM7_COSMO_Volue_cubic_ang	272.05
PM7_Electron_Affinity_ev	0.532
PM7_Ionization_Energy_ev	9.129
PM7_Energy_Gap_ev	8.597
PM7_Global_Hardness_ev	4.2985
PM7_Global_Softness_ev	0.23263929277654996
PM7_Chemical_Potential_ev	-4.8305
PM7_Electronigativity_ev	4.8305
PM7_Back_Donation_Energy_ev	-1.074625
PM7_Electrophilicity_ev	2.714171251599395
OPENEYE_Name	(2~{R},3~{R})-4-(6-aminopurin-9-yl)-2,3-dihydroxy-butanoic acid
SMILES	c1nc2c(c(n1)N)ncn2CC(C(C(=O)O)O)O
Canonical_SMILES	O[C@@H]([C@H](C(=O)O)O)Cn1cnc2c1ncnc2N
InChI	1/C9H11N5O4/c10-7-5-8(12-2-11-7)14(3-13-5)1-4(15)6(16)9(17)18/h2-4,6,15-16H,1H2,(H,17,18)(H2,10,11,12)/f/h17H,10H2
InChI_3D	1S/C9H11N5O4/c10-7-5-8(12-2-11-7)14(3-13-5)1-4(15)6(16)9(17)18/h2-4,6,15-16H,1H2,(H,17,18)(H2,10,11,12)/t4-,6-/m1/s1
AuxInfo	1/1/N:7,1,2,9,3,8,5,4,6,14,11,10,12,13,18,17,15,16/E:(17,18)/F:7,1,2,9,3,8,5,4,6,14,11,10,12,13,18,17,16,15/rA:29cCCCCCCCCCNNNNNOOOOHHHHHHHHHHH/rB:;;d3;s3;;;s6;s7s8;d1s4;s1d5;d2s3;s2s4s7;s5;d6;s6;s8;s9;s1;s2;s7;s7;s8;s9;s14;s14;s16;s17;s18;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;3.0617,-5.6306,0;2.1348,-2.7774,0;2.7527,-4.6795,0;2.4437,-3.7284,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;2.3925,-6.3737,0;4.0398,-5.8385,0;1.8016,-4.9885,0;3.3948,-3.4195,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.6592,-2.9319,0;2.6103,-2.6229,0;3.2282,-4.525,0;1.9682,-3.8829,0;-.433,1.25,0;.433,1.25,0;4.1943,-6.3141,0;1.6977,-5.4776,0;3.4988,-2.9304,0;
Duplicates	DB03769
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03769.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03769.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03769.sdf