CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103798 (3909)

Formula C₁₃H₁₅N₅O

MW 257.29

InChIKey DEPBEEZQRHODQY-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.63

logP 2.6853

PSA 68.77

MR 72.2577

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 56.11831

PM7_Total_Energy_ev -3023.95256

PM7_Electronic_Energy_ev -20175.29738

PM7_Dipole_Debye 2.45781

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.741

PM7_LUMO_Energy_ev -0.299

PM7_COSMO_Area_square_ang 289.12

PM7_COSMO_Volue_cubic_ang 308.14

PM7_Electron_Affinity_ev 0.299

PM7_Ionization_Energy_ev 8.741

PM7_Energy_Gap_ev 8.442

PM7_Global_Hardness_ev 4.221

PM7_Global_Softness_ev 0.2369106846718787

PM7_Chemical_Potential_ev -4.52

PM7_Electronigativity_ev 4.52

PM7_Back_Donation_Energy_ev -1.05525

PM7_Electrophilicity_ev 2.4200900260601754

OPENEYE_Name ~{N}-(2-furylmethyl)-9-isopropyl-purin-6-amine

SMILES c1cc(oc1)CNc2c3c(ncn2)n(cn3)C(C)C

Canonical_SMILES CC(n1cnc2c1ncnc2NCc1ccco1)C

InChI 1/C13H15N5O/c1-9(2)18-8-17-11-12(15-7-16-13(11)18)14-6-10-4-3-5-19-10/h3-5,7-9H,6H2,1-2H3,(H,14,15,16)/f/h14H

InChI_3D 1S/C13H15N5O/c1-9(2)18-8-17-11-12(15-7-16-13(11)18)14-6-10-4-3-5-19-10/h3-5,7-9H,6H2,1-2H3,(H,14,15,16)

AuxInfo 1/1/N:10,11,1,2,3,12,4,5,13,7,6,9,8,18,15,14,16,17,19/E:(1,2)/F:m/E:m/rA:34nCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHH/rB:s1;d1;;;;d2;d6;s6;;;s7;s10s11;d4s8;s4d9;d5s6;s5s8s13;s9s12;s3s7;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s11;s12;s12;s13;s18;/rC:-3.3186,2.3369,0;-2.6474,1.5936,0;-2.8176,3.2022,0;-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;-1.7321,2,0;.868,-1.515,0;;1.4154,-3.7996,0;3.3176,-3.1817,0;-.866,1.5,0;2.3665,-3.4907,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-1.8381,2.999,0;-3.8159,2.2846,0;-2.7513,1.1045,0;-3.0218,3.6586,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.5699,-4.2752,0;.9399,-3.9541,0;1.2609,-3.3241,0;3.1631,-2.7062,0;3.4721,-3.6572,0;3.7931,-3.0272,0;-.616,1.933,0;-1.116,1.067,0;2.521,-3.9662,0;.433,1.25,0;

Duplicates CHEMBL103798

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103798.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103798.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103798.sdf

Formula	C₁₃H₁₅N₅O
MW	257.29
InChIKey	DEPBEEZQRHODQY-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.63
logP	2.6853
PSA	68.77
MR	72.2577
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	56.11831
PM7_Total_Energy_ev	-3023.95256
PM7_Electronic_Energy_ev	-20175.29738
PM7_Dipole_Debye	2.45781
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.741
PM7_LUMO_Energy_ev	-0.299
PM7_COSMO_Area_square_ang	289.12
PM7_COSMO_Volue_cubic_ang	308.14
PM7_Electron_Affinity_ev	0.299
PM7_Ionization_Energy_ev	8.741
PM7_Energy_Gap_ev	8.442
PM7_Global_Hardness_ev	4.221
PM7_Global_Softness_ev	0.2369106846718787
PM7_Chemical_Potential_ev	-4.52
PM7_Electronigativity_ev	4.52
PM7_Back_Donation_Energy_ev	-1.05525
PM7_Electrophilicity_ev	2.4200900260601754
OPENEYE_Name	~{N}-(2-furylmethyl)-9-isopropyl-purin-6-amine
SMILES	c1cc(oc1)CNc2c3c(ncn2)n(cn3)C(C)C
Canonical_SMILES	CC(n1cnc2c1ncnc2NCc1ccco1)C
InChI	1/C13H15N5O/c1-9(2)18-8-17-11-12(15-7-16-13(11)18)14-6-10-4-3-5-19-10/h3-5,7-9H,6H2,1-2H3,(H,14,15,16)/f/h14H
InChI_3D	1S/C13H15N5O/c1-9(2)18-8-17-11-12(15-7-16-13(11)18)14-6-10-4-3-5-19-10/h3-5,7-9H,6H2,1-2H3,(H,14,15,16)
AuxInfo	1/1/N:10,11,1,2,3,12,4,5,13,7,6,9,8,18,15,14,16,17,19/E:(1,2)/F:m/E:m/rA:34nCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHH/rB:s1;d1;;;;d2;d6;s6;;;s7;s10s11;d4s8;s4d9;d5s6;s5s8s13;s9s12;s3s7;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s11;s12;s12;s13;s18;/rC:-3.3186,2.3369,0;-2.6474,1.5936,0;-2.8176,3.2022,0;-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;-1.7321,2,0;.868,-1.515,0;;1.4154,-3.7996,0;3.3176,-3.1817,0;-.866,1.5,0;2.3665,-3.4907,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-1.8381,2.999,0;-3.8159,2.2846,0;-2.7513,1.1045,0;-3.0218,3.6586,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.5699,-4.2752,0;.9399,-3.9541,0;1.2609,-3.3241,0;3.1631,-2.7062,0;3.4721,-3.6572,0;3.7931,-3.0272,0;-.616,1.933,0;-1.116,1.067,0;2.521,-3.9662,0;.433,1.25,0;
Duplicates	CHEMBL103798
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103798.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103798.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103798.sdf