CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111929 (13036)

Formula C₁₁H₁₃N₅O

MW 231.26

InChIKey COZAZKCWQGBJDE-GAJRPKRDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 3

Unbranched_Chain 2

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 -0.47

logP 1.0992

PSA 89.85

MR 63.5982

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 43.64496

PM7_Total_Energy_ev -2751.63019

PM7_Electronic_Energy_ev -17956.49714

PM7_Dipole_Debye 1.80972

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.01

PM7_LUMO_Energy_ev -0.42

PM7_COSMO_Area_square_ang 245.22

PM7_COSMO_Volue_cubic_ang 266.87

PM7_Electron_Affinity_ev 0.42

PM7_Ionization_Energy_ev 9.01

PM7_Energy_Gap_ev 8.59

PM7_Global_Hardness_ev 4.295

PM7_Global_Softness_ev 0.23282887077997672

PM7_Chemical_Potential_ev -4.715

PM7_Electronigativity_ev 4.715

PM7_Back_Donation_Energy_ev -1.07375

PM7_Electrophilicity_ev 2.588035506402794

OPENEYE_Name [(1~{R},4~{S})-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methanol

SMILES c1nc2c(c(n1)N)ncn2C3C=CC(C3)CO

Canonical_SMILES OC[C@H]1C=C[C@H](C1)n1cnc2c1ncnc2N

InChI 1/C11H13N5O/c12-10-9-11(14-5-13-10)16(6-15-9)8-2-1-7(3-8)4-17/h1-2,5-8,17H,3-4H2,(H2,12,13,14)/f/h12H2

InChI_3D 1S/C11H13N5O/c12-10-9-11(14-5-13-10)16(6-15-9)8-2-1-7(3-8)4-17/h1-2,5-8,17H,3-4H2,(H2,12,13,14)/t7-,8+/m0/s1

AuxInfo 1/1/N:6,7,8,11,1,2,9,10,3,5,4,16,13,12,14,15,17/F:m/rA:30cCCCCCCCCCCCNNNNNOHHHHHHHHHHHHH/rB:;;d3;s3;;d6;;s6s8;s7s8;s9;d1s4;s1d5;d2s3;s2s4s10;s5;s11;s1;s2;s6;s7;s8;s8;s9;s10;s11;s11;s16;s16;s17;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;1.0521,-3.9792,0;1.1562,-2.9833,0;2.6384,-3.6416,0;1.9664,-4.3882,0;2.1348,-2.7774,0;1.0898,-5.9028,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;.5889,-6.7683,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;.6189,-4.229,0;.7848,-2.6484,0;3.0421,-3.3466,0;2.9735,-4.0127,0;2.3708,-4.6823,0;2.5911,-2.5731,0;1.5225,-6.1533,0;.657,-5.6523,0;-.433,1.25,0;.433,1.25,0;.8384,-7.2016,0;

Duplicates CHEMBL111929;CHEMBL215136

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111929.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111929.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111929.sdf

Formula	C₁₁H₁₃N₅O
MW	231.26
InChIKey	COZAZKCWQGBJDE-GAJRPKRDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	3
Unbranched_Chain	2
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	-0.47
logP	1.0992
PSA	89.85
MR	63.5982
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	43.64496
PM7_Total_Energy_ev	-2751.63019
PM7_Electronic_Energy_ev	-17956.49714
PM7_Dipole_Debye	1.80972
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.01
PM7_LUMO_Energy_ev	-0.42
PM7_COSMO_Area_square_ang	245.22
PM7_COSMO_Volue_cubic_ang	266.87
PM7_Electron_Affinity_ev	0.42
PM7_Ionization_Energy_ev	9.01
PM7_Energy_Gap_ev	8.59
PM7_Global_Hardness_ev	4.295
PM7_Global_Softness_ev	0.23282887077997672
PM7_Chemical_Potential_ev	-4.715
PM7_Electronigativity_ev	4.715
PM7_Back_Donation_Energy_ev	-1.07375
PM7_Electrophilicity_ev	2.588035506402794
OPENEYE_Name	[(1~{R},4~{S})-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methanol
SMILES	c1nc2c(c(n1)N)ncn2C3C=CC(C3)CO
Canonical_SMILES	OC[C@H]1C=C[C@H](C1)n1cnc2c1ncnc2N
InChI	1/C11H13N5O/c12-10-9-11(14-5-13-10)16(6-15-9)8-2-1-7(3-8)4-17/h1-2,5-8,17H,3-4H2,(H2,12,13,14)/f/h12H2
InChI_3D	1S/C11H13N5O/c12-10-9-11(14-5-13-10)16(6-15-9)8-2-1-7(3-8)4-17/h1-2,5-8,17H,3-4H2,(H2,12,13,14)/t7-,8+/m0/s1
AuxInfo	1/1/N:6,7,8,11,1,2,9,10,3,5,4,16,13,12,14,15,17/F:m/rA:30cCCCCCCCCCCCNNNNNOHHHHHHHHHHHHH/rB:;;d3;s3;;d6;;s6s8;s7s8;s9;d1s4;s1d5;d2s3;s2s4s10;s5;s11;s1;s2;s6;s7;s8;s8;s9;s10;s11;s11;s16;s16;s17;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;1.0521,-3.9792,0;1.1562,-2.9833,0;2.6384,-3.6416,0;1.9664,-4.3882,0;2.1348,-2.7774,0;1.0898,-5.9028,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;.5889,-6.7683,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;.6189,-4.229,0;.7848,-2.6484,0;3.0421,-3.3466,0;2.9735,-4.0127,0;2.3708,-4.6823,0;2.5911,-2.5731,0;1.5225,-6.1533,0;.657,-5.6523,0;-.433,1.25,0;.433,1.25,0;.8384,-7.2016,0;
Duplicates	CHEMBL111929;CHEMBL215136
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111929.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111929.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111929.sdf