CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02765 (3036)

Formula C₈H₁₁N₅O

MW 193.21

InChIKey MJZYTEBKXLVLMY-JSGPKCTENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.85

logP 0.3705

PSA 89.85

MR 51.7652

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.36412

PM7_Total_Energy_ev -2356.77

PM7_Electronic_Energy_ev -13696.56871

PM7_Dipole_Debye 4.50372

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.907

PM7_LUMO_Energy_ev -0.303

PM7_COSMO_Area_square_ang 217.32

PM7_COSMO_Volue_cubic_ang 224.55

PM7_Electron_Affinity_ev 0.303

PM7_Ionization_Energy_ev 8.907

PM7_Energy_Gap_ev 8.604

PM7_Global_Hardness_ev 4.302

PM7_Global_Softness_ev 0.23245002324500233

PM7_Chemical_Potential_ev -4.605

PM7_Electronigativity_ev 4.605

PM7_Back_Donation_Energy_ev -1.0755

PM7_Electrophilicity_ev 2.46467050209205

OPENEYE_Name (2~{R})-1-(6-aminopurin-9-yl)propan-2-ol

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

Canonical_SMILES C[C@H](Cn1cnc2c1ncnc2N)O

InChI 1/C8H11N5O/c1-5(14)2-13-4-12-6-7(9)10-3-11-8(6)13/h3-5,14H,2H2,1H3,(H2,9,10,11)/f/h9H2

InChI_3D 1S/C8H11N5O/c1-5(14)2-13-4-12-6-7(9)10-3-11-8(6)13/h3-5,14H,2H2,1H3,(H2,9,10,11)/t5-/m1/s1

AuxInfo 1/1/N:6,7,1,2,8,3,5,4,13,10,9,11,12,14/F:m/rA:25cCCCCCCCCNNNNNOHHHHHHHHHHH/rB:;;d3;s3;;;s6s7;d1s4;s1d5;d2s3;s2s4s7;s5;s8;s1;s2;s6;s6;s6;s7;s7;s8;s13;s13;s14;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;2.7527,-4.6795,0;2.1348,-2.7774,0;2.4437,-3.7284,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;3.3948,-3.4195,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;2.2772,-4.834,0;3.2282,-4.525,0;2.9072,-5.1551,0;2.6103,-2.6229,0;1.6592,-2.9319,0;1.9682,-3.8829,0;-.433,1.25,0;.433,1.25,0;3.7664,-3.7541,0;

Duplicates DB02765;DB03000

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02765.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02765.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02765.sdf

Formula	C₈H₁₁N₅O
MW	193.21
InChIKey	MJZYTEBKXLVLMY-JSGPKCTENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.85
logP	0.3705
PSA	89.85
MR	51.7652
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.36412
PM7_Total_Energy_ev	-2356.77
PM7_Electronic_Energy_ev	-13696.56871
PM7_Dipole_Debye	4.50372
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.907
PM7_LUMO_Energy_ev	-0.303
PM7_COSMO_Area_square_ang	217.32
PM7_COSMO_Volue_cubic_ang	224.55
PM7_Electron_Affinity_ev	0.303
PM7_Ionization_Energy_ev	8.907
PM7_Energy_Gap_ev	8.604
PM7_Global_Hardness_ev	4.302
PM7_Global_Softness_ev	0.23245002324500233
PM7_Chemical_Potential_ev	-4.605
PM7_Electronigativity_ev	4.605
PM7_Back_Donation_Energy_ev	-1.0755
PM7_Electrophilicity_ev	2.46467050209205
OPENEYE_Name	(2~{R})-1-(6-aminopurin-9-yl)propan-2-ol
SMILES	c1nc2c(c(n1)N)ncn2CC(C)O
Canonical_SMILES	C[C@H](Cn1cnc2c1ncnc2N)O
InChI	1/C8H11N5O/c1-5(14)2-13-4-12-6-7(9)10-3-11-8(6)13/h3-5,14H,2H2,1H3,(H2,9,10,11)/f/h9H2
InChI_3D	1S/C8H11N5O/c1-5(14)2-13-4-12-6-7(9)10-3-11-8(6)13/h3-5,14H,2H2,1H3,(H2,9,10,11)/t5-/m1/s1
AuxInfo	1/1/N:6,7,1,2,8,3,5,4,13,10,9,11,12,14/F:m/rA:25cCCCCCCCCNNNNNOHHHHHHHHHHH/rB:;;d3;s3;;;s6s7;d1s4;s1d5;d2s3;s2s4s7;s5;s8;s1;s2;s6;s6;s6;s7;s7;s8;s13;s13;s14;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;2.7527,-4.6795,0;2.1348,-2.7774,0;2.4437,-3.7284,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;3.3948,-3.4195,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;2.2772,-4.834,0;3.2282,-4.525,0;2.9072,-5.1551,0;2.6103,-2.6229,0;1.6592,-2.9319,0;1.9682,-3.8829,0;-.433,1.25,0;.433,1.25,0;3.7664,-3.7541,0;
Duplicates	DB02765;DB03000
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02765.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02765.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02765.sdf