CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103206 (3315)

Formula C₁₃H₁₅N₅O

MW 257.29

InChIKey GXOUNYCOQRBUJG-VRWLZDFCNA-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 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.21

logP 2.7544

PSA 79.63

MR 72.3224

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 73.6154

PM7_Total_Energy_ev -3023.17656

PM7_Electronic_Energy_ev -20256.12639

PM7_Dipole_Debye 4.65265

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.71

PM7_LUMO_Energy_ev -0.604

PM7_COSMO_Area_square_ang 287.54

PM7_COSMO_Volue_cubic_ang 304.57

PM7_Electron_Affinity_ev 0.604

PM7_Ionization_Energy_ev 8.71

PM7_Energy_Gap_ev 8.106

PM7_Global_Hardness_ev 4.053

PM7_Global_Softness_ev 0.2467308166790032

PM7_Chemical_Potential_ev -4.657

PM7_Electronigativity_ev 4.657

PM7_Back_Donation_Energy_ev -1.01325

PM7_Electrophilicity_ev 2.6755056748087838

OPENEYE_Name ~{N}-(2-furylmethyl)-3-isopropyl-1~{H}-pyrazolo[4,3-d]pyrimidin-7-amine

SMILES c1cc(oc1)CNc2c3c(c(n[nH]3)C(C)C)ncn2

Canonical_SMILES CC(c1n[nH]c2c1ncnc2NCc1ccco1)C

InChI 1/C13H15N5O/c1-8(2)10-11-12(18-17-10)13(16-7-15-11)14-6-9-4-3-5-19-9/h3-5,7-8H,6H2,1-2H3,(H,17,18)(H,14,15,16)/f/h14,18H

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

AuxInfo 1/1/N:10,11,1,2,3,12,4,13,8,7,5,6,9,18,14,15,16,17,19/E:(1,2)/F:m/E:m/rA:34nCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHH/rB:s1;d1;;;d5;s5;d2;s6;;;s8;s7s10s11;d4s5;s4d9;d7;s6s16;s9s12;s3s8;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s13;s17;s18;/rC:-3.3186,2.3369,0;-2.6474,1.5936,0;-2.8176,3.2022,0;-.868,-1.5137,0;.868,-1.515,0;.868,-.5079,0;1.8258,-1.8263,0;-1.7321,2,0;;3.0858,-2.4684,0;1.1837,-3.0863,0;-.866,1.5,0;2.1348,-2.7774,0;0,-2.0116,0;-.868,-.5079,0;2.4178,-1.0115,0;1.8258,-.1969,0;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;2.9314,-1.9929,0;3.2403,-2.9439,0;3.5614,-2.3139,0;1.3382,-3.5619,0;1.0292,-2.6108,0;.7082,-3.2408,0;-.616,1.933,0;-1.116,1.067,0;2.2893,-3.2529,0;1.9803,.2786,0;.433,1.25,0;

Duplicates CHEMBL103206

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103206.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103206.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103206.sdf

Formula	C₁₃H₁₅N₅O
MW	257.29
InChIKey	GXOUNYCOQRBUJG-VRWLZDFCNA-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	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.21
logP	2.7544
PSA	79.63
MR	72.3224
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	73.6154
PM7_Total_Energy_ev	-3023.17656
PM7_Electronic_Energy_ev	-20256.12639
PM7_Dipole_Debye	4.65265
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.71
PM7_LUMO_Energy_ev	-0.604
PM7_COSMO_Area_square_ang	287.54
PM7_COSMO_Volue_cubic_ang	304.57
PM7_Electron_Affinity_ev	0.604
PM7_Ionization_Energy_ev	8.71
PM7_Energy_Gap_ev	8.106
PM7_Global_Hardness_ev	4.053
PM7_Global_Softness_ev	0.2467308166790032
PM7_Chemical_Potential_ev	-4.657
PM7_Electronigativity_ev	4.657
PM7_Back_Donation_Energy_ev	-1.01325
PM7_Electrophilicity_ev	2.6755056748087838
OPENEYE_Name	~{N}-(2-furylmethyl)-3-isopropyl-1~{H}-pyrazolo[4,3-d]pyrimidin-7-amine
SMILES	c1cc(oc1)CNc2c3c(c(n[nH]3)C(C)C)ncn2
Canonical_SMILES	CC(c1n[nH]c2c1ncnc2NCc1ccco1)C
InChI	1/C13H15N5O/c1-8(2)10-11-12(18-17-10)13(16-7-15-11)14-6-9-4-3-5-19-9/h3-5,7-8H,6H2,1-2H3,(H,17,18)(H,14,15,16)/f/h14,18H
InChI_3D	1S/C13H15N5O/c1-8(2)10-11-12(18-17-10)13(16-7-15-11)14-6-9-4-3-5-19-9/h3-5,7-8H,6H2,1-2H3,(H,17,18)(H,14,15,16)
AuxInfo	1/1/N:10,11,1,2,3,12,4,13,8,7,5,6,9,18,14,15,16,17,19/E:(1,2)/F:m/E:m/rA:34nCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHH/rB:s1;d1;;;d5;s5;d2;s6;;;s8;s7s10s11;d4s5;s4d9;d7;s6s16;s9s12;s3s8;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s13;s17;s18;/rC:-3.3186,2.3369,0;-2.6474,1.5936,0;-2.8176,3.2022,0;-.868,-1.5137,0;.868,-1.515,0;.868,-.5079,0;1.8258,-1.8263,0;-1.7321,2,0;;3.0858,-2.4684,0;1.1837,-3.0863,0;-.866,1.5,0;2.1348,-2.7774,0;0,-2.0116,0;-.868,-.5079,0;2.4178,-1.0115,0;1.8258,-.1969,0;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;2.9314,-1.9929,0;3.2403,-2.9439,0;3.5614,-2.3139,0;1.3382,-3.5619,0;1.0292,-2.6108,0;.7082,-3.2408,0;-.616,1.933,0;-1.116,1.067,0;2.2893,-3.2529,0;1.9803,.2786,0;.433,1.25,0;
Duplicates	CHEMBL103206
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103206.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103206.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103206.sdf