CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07711 (7185)

Formula C₁₄H₂₃N₅O

MW 277.37

InChIKey IOSAAWHGJUZBOG-YHSKDTNENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 8

Unbranched_Chain 6

Chiral_Centers 2

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 2.15

logP 2.882

PSA 89.85

MR 80.6072

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.72914

PM7_Total_Energy_ev -3256.62513

PM7_Electronic_Energy_ev -24255.93345

PM7_Dipole_Debye 2.74773

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.026

PM7_LUMO_Energy_ev -0.426

PM7_COSMO_Area_square_ang 323.22

PM7_COSMO_Volue_cubic_ang 354.36

PM7_Electron_Affinity_ev 0.426

PM7_Ionization_Energy_ev 9.026

PM7_Energy_Gap_ev 8.6

PM7_Global_Hardness_ev 4.3

PM7_Global_Softness_ev 0.23255813953488372

PM7_Chemical_Potential_ev -4.726

PM7_Electronigativity_ev 4.726

PM7_Back_Donation_Energy_ev -1.075

PM7_Electrophilicity_ev 2.5971018604651164

OPENEYE_Name (2~{S},3~{R})-3-(6-aminopurin-9-yl)nonan-2-ol

SMILES c1nc2c(c(n1)N)ncn2C(CCCCCC)C(C)O

Canonical_SMILES CCCCCC[C@@H](n1cnc2c1ncnc2N)[C@@H](O)C

InChI 1/C14H23N5O/c1-3-4-5-6-7-11(10(2)20)19-9-18-12-13(15)16-8-17-14(12)19/h8-11,20H,3-7H2,1-2H3,(H2,15,16,17)/f/h15H2

InChI_3D 1S/C14H23N5O/c1-3-4-5-6-7-11(10(2)20)19-9-18-12-13(15)16-8-17-14(12)19/h8-11,20H,3-7H2,1-2H3,(H2,15,16,17)/t10-,11+/m0/s1

AuxInfo 1/1/N:6,7,8,9,10,11,12,1,2,14,13,3,5,4,19,16,15,17,18,20/F:m/rA:43cCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;s6;s8;s9;s10;s11;s12;s7s13;d1s4;s1d5;d2s3;s2s4s13;s5;s14;s1;s2;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s19;s19;s20;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-3.3399,-5.3445,0;4.2686,-2.8727,0;-2.3889,-5.0355,0;-1.4378,-4.7266,0;-.4867,-4.4176,0;.4644,-4.1086,0;1.4154,-3.7996,0;2.3665,-3.4907,0;3.3176,-3.1817,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;3.6265,-4.1328,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-3.1854,-5.82,0;-3.4944,-4.869,0;-3.8155,-5.499,0;4.1142,-2.3972,0;4.4231,-3.3483,0;4.7442,-2.7182,0;-2.5433,-4.56,0;-2.2344,-5.5111,0;-1.5923,-4.251,0;-1.2833,-5.2021,0;-.6412,-3.9421,0;-.3322,-4.8931,0;.3099,-3.6331,0;.6188,-4.5842,0;1.2609,-3.3241,0;1.5699,-4.2752,0;2.521,-3.9662,0;3.1631,-2.7062,0;-.433,1.25,0;.433,1.25,0;4.1156,-4.2368,0;

Duplicates DB07711

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07711.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07711.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07711.sdf

Formula	C₁₄H₂₃N₅O
MW	277.37
InChIKey	IOSAAWHGJUZBOG-YHSKDTNENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	8
Unbranched_Chain	6
Chiral_Centers	2
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	2.15
logP	2.882
PSA	89.85
MR	80.6072
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.72914
PM7_Total_Energy_ev	-3256.62513
PM7_Electronic_Energy_ev	-24255.93345
PM7_Dipole_Debye	2.74773
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.026
PM7_LUMO_Energy_ev	-0.426
PM7_COSMO_Area_square_ang	323.22
PM7_COSMO_Volue_cubic_ang	354.36
PM7_Electron_Affinity_ev	0.426
PM7_Ionization_Energy_ev	9.026
PM7_Energy_Gap_ev	8.6
PM7_Global_Hardness_ev	4.3
PM7_Global_Softness_ev	0.23255813953488372
PM7_Chemical_Potential_ev	-4.726
PM7_Electronigativity_ev	4.726
PM7_Back_Donation_Energy_ev	-1.075
PM7_Electrophilicity_ev	2.5971018604651164
OPENEYE_Name	(2~{S},3~{R})-3-(6-aminopurin-9-yl)nonan-2-ol
SMILES	c1nc2c(c(n1)N)ncn2C(CCCCCC)C(C)O
Canonical_SMILES	CCCCCC[C@@H](n1cnc2c1ncnc2N)[C@@H](O)C
InChI	1/C14H23N5O/c1-3-4-5-6-7-11(10(2)20)19-9-18-12-13(15)16-8-17-14(12)19/h8-11,20H,3-7H2,1-2H3,(H2,15,16,17)/f/h15H2
InChI_3D	1S/C14H23N5O/c1-3-4-5-6-7-11(10(2)20)19-9-18-12-13(15)16-8-17-14(12)19/h8-11,20H,3-7H2,1-2H3,(H2,15,16,17)/t10-,11+/m0/s1
AuxInfo	1/1/N:6,7,8,9,10,11,12,1,2,14,13,3,5,4,19,16,15,17,18,20/F:m/rA:43cCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;s6;s8;s9;s10;s11;s12;s7s13;d1s4;s1d5;d2s3;s2s4s13;s5;s14;s1;s2;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s19;s19;s20;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-3.3399,-5.3445,0;4.2686,-2.8727,0;-2.3889,-5.0355,0;-1.4378,-4.7266,0;-.4867,-4.4176,0;.4644,-4.1086,0;1.4154,-3.7996,0;2.3665,-3.4907,0;3.3176,-3.1817,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;3.6265,-4.1328,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-3.1854,-5.82,0;-3.4944,-4.869,0;-3.8155,-5.499,0;4.1142,-2.3972,0;4.4231,-3.3483,0;4.7442,-2.7182,0;-2.5433,-4.56,0;-2.2344,-5.5111,0;-1.5923,-4.251,0;-1.2833,-5.2021,0;-.6412,-3.9421,0;-.3322,-4.8931,0;.3099,-3.6331,0;.6188,-4.5842,0;1.2609,-3.3241,0;1.5699,-4.2752,0;2.521,-3.9662,0;3.1631,-2.7062,0;-.433,1.25,0;.433,1.25,0;4.1156,-4.2368,0;
Duplicates	DB07711
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07711.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07711.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07711.sdf