CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100385 (407)

Formula C₁₂H₁₉N₅O

MW 249.32

InChIKey FTFOAFZZXPZIAN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 7

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.98

logP 1.0549

PSA 67.07

MR 71.1818

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.4731

PM7_Total_Energy_ev -2956.06587

PM7_Electronic_Energy_ev -19822.60943

PM7_Dipole_Debye 2.60542

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.393

PM7_LUMO_Energy_ev -0.165

PM7_COSMO_Area_square_ang 294.48

PM7_COSMO_Volue_cubic_ang 309.67

PM7_Electron_Affinity_ev 0.165

PM7_Ionization_Energy_ev 8.393

PM7_Energy_Gap_ev 8.228

PM7_Global_Hardness_ev 4.114

PM7_Global_Softness_ev 0.24307243558580457

PM7_Chemical_Potential_ev -4.279

PM7_Electronigativity_ev 4.279

PM7_Back_Donation_Energy_ev -1.0285

PM7_Electrophilicity_ev 2.225308823529412

OPENEYE_Name 5-[6-(dimethylamino)purin-9-yl]pentan-1-ol

SMILES c1nc2c(c(n1)N(C)C)ncn2CCCCCO

Canonical_SMILES OCCCCCn1cnc2c1ncnc2N(C)C

InChI 1/C12H19N5O/c1-16(2)11-10-12(14-8-13-11)17(9-15-10)6-4-3-5-7-18/h8-9,18H,3-7H2,1-2H3

InChI_3D 1S/C12H19N5O/c1-16(2)11-10-12(14-8-13-11)17(9-15-10)6-4-3-5-7-18/h8-9,18H,3-7H2,1-2H3

AuxInfo 1/0/N:6,7,8,9,10,11,12,1,2,3,5,4,14,13,15,17,16,18/E:(1,2)/rA:37nCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;;s8;s8;s9;s10;d1s4;s1d5;d2s3;s2s4s11;s5s6s7;s12;s1;s2;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s18;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;.866,1.5,0;-.866,1.5,0;2.7527,-4.6795,0;2.4437,-3.7284,0;3.0617,-5.6306,0;2.1348,-2.7774,0;3.3707,-6.5817,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;3.6796,-7.5327,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.116,1.067,0;1.299,1.75,0;.616,1.933,0;-.616,1.933,0;-1.116,1.067,0;-1.299,1.75,0;3.2282,-4.525,0;2.2772,-4.834,0;1.9682,-3.8829,0;2.9193,-3.574,0;3.5372,-5.4761,0;2.5861,-5.7851,0;1.6592,-2.9319,0;2.6103,-2.6229,0;3.8462,-6.4272,0;2.8951,-6.7361,0;4.1687,-7.6367,0;

Duplicates CHEMBL100385

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100385.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100385.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100385.sdf

Formula	C₁₂H₁₉N₅O
MW	249.32
InChIKey	FTFOAFZZXPZIAN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	7
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.98
logP	1.0549
PSA	67.07
MR	71.1818
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.4731
PM7_Total_Energy_ev	-2956.06587
PM7_Electronic_Energy_ev	-19822.60943
PM7_Dipole_Debye	2.60542
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.393
PM7_LUMO_Energy_ev	-0.165
PM7_COSMO_Area_square_ang	294.48
PM7_COSMO_Volue_cubic_ang	309.67
PM7_Electron_Affinity_ev	0.165
PM7_Ionization_Energy_ev	8.393
PM7_Energy_Gap_ev	8.228
PM7_Global_Hardness_ev	4.114
PM7_Global_Softness_ev	0.24307243558580457
PM7_Chemical_Potential_ev	-4.279
PM7_Electronigativity_ev	4.279
PM7_Back_Donation_Energy_ev	-1.0285
PM7_Electrophilicity_ev	2.225308823529412
OPENEYE_Name	5-[6-(dimethylamino)purin-9-yl]pentan-1-ol
SMILES	c1nc2c(c(n1)N(C)C)ncn2CCCCCO
Canonical_SMILES	OCCCCCn1cnc2c1ncnc2N(C)C
InChI	1/C12H19N5O/c1-16(2)11-10-12(14-8-13-11)17(9-15-10)6-4-3-5-7-18/h8-9,18H,3-7H2,1-2H3
InChI_3D	1S/C12H19N5O/c1-16(2)11-10-12(14-8-13-11)17(9-15-10)6-4-3-5-7-18/h8-9,18H,3-7H2,1-2H3
AuxInfo	1/0/N:6,7,8,9,10,11,12,1,2,3,5,4,14,13,15,17,16,18/E:(1,2)/rA:37nCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;;s8;s8;s9;s10;d1s4;s1d5;d2s3;s2s4s11;s5s6s7;s12;s1;s2;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s18;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;.866,1.5,0;-.866,1.5,0;2.7527,-4.6795,0;2.4437,-3.7284,0;3.0617,-5.6306,0;2.1348,-2.7774,0;3.3707,-6.5817,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;3.6796,-7.5327,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.116,1.067,0;1.299,1.75,0;.616,1.933,0;-.616,1.933,0;-1.116,1.067,0;-1.299,1.75,0;3.2282,-4.525,0;2.2772,-4.834,0;1.9682,-3.8829,0;2.9193,-3.574,0;3.5372,-5.4761,0;2.5861,-5.7851,0;1.6592,-2.9319,0;2.6103,-2.6229,0;3.8462,-6.4272,0;2.8951,-6.7361,0;4.1687,-7.6367,0;
Duplicates	CHEMBL100385
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100385.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100385.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100385.sdf