CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197839 (2540738)

Formula C₁₆H₂₀N₆O₃

MW 344.37

InChIKey PLLHVTPDCUZFDP-OGKUUHFRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 10

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.12

logP 3.0965

PSA 132.09

MR 91.2646

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.77315

PM7_Total_Energy_ev -4235.11378

PM7_Electronic_Energy_ev -31252.8053

PM7_Dipole_Debye 3.66391

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.942

PM7_LUMO_Energy_ev -1.134

PM7_COSMO_Area_square_ang 372.98

PM7_COSMO_Volue_cubic_ang 404.44

PM7_Electron_Affinity_ev 1.134

PM7_Ionization_Energy_ev 8.942

PM7_Energy_Gap_ev 7.808

PM7_Global_Hardness_ev 3.904

PM7_Global_Softness_ev 0.25614754098360654

PM7_Chemical_Potential_ev -5.038

PM7_Electronigativity_ev 5.038

PM7_Back_Donation_Energy_ev -0.976

PM7_Electrophilicity_ev 3.2506972336065574

OPENEYE_Name 7-[6-amino-4-(2-furyl)pyrazolo[3,4-d]pyrimidin-1-yl]heptanehydroxamic acid

SMILES c1cc(oc1)c2c3cnn(c3nc(n2)N)CCCCCCC(=O)NO

Canonical_SMILES ONC(=O)CCCCCCn1ncc2c1nc(N)nc2c1ccco1

InChI 1/C16H20N6O3/c17-16-19-14(12-6-5-9-25-12)11-10-18-22(15(11)20-16)8-4-2-1-3-7-13(23)21-24/h5-6,9-10,24H,1-4,7-8H2,(H,21,23)(H2,17,19,20)/f/h21H,17H2

InChI_3D 1S/C16H20N6O3/c17-16-19-14(12-6-5-9-25-12)11-10-18-22(15(11)20-16)8-4-2-1-3-7-13(23)21-24/h5-6,9-10,24H,1-4,7-8H2,(H,21,23)(H2,17,19,20)

AuxInfo 1/1/N:13,14,12,15,1,2,11,16,4,3,5,7,10,6,8,9,21,17,18,19,22,20,23,25,24/F:m/rA:45nCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;s3;d5;d2s6;s5;;;s10;s11;s12;s13;s14;s15;d3;s6d9;d8s9;s8s16s17;s9;s10;d10;s4s7;s22;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s21;s21;s22;s25;/rC:-.5015,2.5424,0;-.8097,1.5895,0;1.8258,-.1969,0;.4984,2.5412,0;.868,-.5079,0;;0,1,0;.868,-1.515,0;-.868,-1.5137,0;3.9886,-8.4838,0;3.6796,-7.5327,0;3.3707,-6.5817,0;3.0617,-5.6306,0;2.7527,-4.6795,0;2.4437,-3.7284,0;2.1348,-2.7774,0;2.4178,-1.0115,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-1.8263,0;-1.7333,-2.0149,0;4.9667,-8.6918,0;3.3194,-9.2269,0;.8121,1.5913,0;5.2757,-9.6428,0;-.7955,2.9469,0;-1.2852,1.4349,0;1.9803,.2786,0;.7915,2.9463,0;3.2041,-7.6872,0;4.1552,-7.3782,0;2.8951,-6.7361,0;3.8462,-6.4272,0;2.5862,-5.7851,0;3.5372,-5.4761,0;2.2772,-4.834,0;3.2283,-4.525,0;1.9682,-3.8829,0;2.9193,-3.574,0;1.6592,-2.9319,0;2.6103,-2.6229,0;-2.1667,-1.7655,0;-1.7326,-2.5149,0;5.3013,-8.3202,0;5.7648,-9.7468,0;

Duplicates CHEMBL5197839

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197839.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197839.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197839.sdf

Formula	C₁₆H₂₀N₆O₃
MW	344.37
InChIKey	PLLHVTPDCUZFDP-OGKUUHFRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	10
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.12
logP	3.0965
PSA	132.09
MR	91.2646
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.77315
PM7_Total_Energy_ev	-4235.11378
PM7_Electronic_Energy_ev	-31252.8053
PM7_Dipole_Debye	3.66391
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.942
PM7_LUMO_Energy_ev	-1.134
PM7_COSMO_Area_square_ang	372.98
PM7_COSMO_Volue_cubic_ang	404.44
PM7_Electron_Affinity_ev	1.134
PM7_Ionization_Energy_ev	8.942
PM7_Energy_Gap_ev	7.808
PM7_Global_Hardness_ev	3.904
PM7_Global_Softness_ev	0.25614754098360654
PM7_Chemical_Potential_ev	-5.038
PM7_Electronigativity_ev	5.038
PM7_Back_Donation_Energy_ev	-0.976
PM7_Electrophilicity_ev	3.2506972336065574
OPENEYE_Name	7-[6-amino-4-(2-furyl)pyrazolo[3,4-d]pyrimidin-1-yl]heptanehydroxamic acid
SMILES	c1cc(oc1)c2c3cnn(c3nc(n2)N)CCCCCCC(=O)NO
Canonical_SMILES	ONC(=O)CCCCCCn1ncc2c1nc(N)nc2c1ccco1
InChI	1/C16H20N6O3/c17-16-19-14(12-6-5-9-25-12)11-10-18-22(15(11)20-16)8-4-2-1-3-7-13(23)21-24/h5-6,9-10,24H,1-4,7-8H2,(H,21,23)(H2,17,19,20)/f/h21H,17H2
InChI_3D	1S/C16H20N6O3/c17-16-19-14(12-6-5-9-25-12)11-10-18-22(15(11)20-16)8-4-2-1-3-7-13(23)21-24/h5-6,9-10,24H,1-4,7-8H2,(H,21,23)(H2,17,19,20)
AuxInfo	1/1/N:13,14,12,15,1,2,11,16,4,3,5,7,10,6,8,9,21,17,18,19,22,20,23,25,24/F:m/rA:45nCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;s3;d5;d2s6;s5;;;s10;s11;s12;s13;s14;s15;d3;s6d9;d8s9;s8s16s17;s9;s10;d10;s4s7;s22;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s21;s21;s22;s25;/rC:-.5015,2.5424,0;-.8097,1.5895,0;1.8258,-.1969,0;.4984,2.5412,0;.868,-.5079,0;;0,1,0;.868,-1.515,0;-.868,-1.5137,0;3.9886,-8.4838,0;3.6796,-7.5327,0;3.3707,-6.5817,0;3.0617,-5.6306,0;2.7527,-4.6795,0;2.4437,-3.7284,0;2.1348,-2.7774,0;2.4178,-1.0115,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-1.8263,0;-1.7333,-2.0149,0;4.9667,-8.6918,0;3.3194,-9.2269,0;.8121,1.5913,0;5.2757,-9.6428,0;-.7955,2.9469,0;-1.2852,1.4349,0;1.9803,.2786,0;.7915,2.9463,0;3.2041,-7.6872,0;4.1552,-7.3782,0;2.8951,-6.7361,0;3.8462,-6.4272,0;2.5862,-5.7851,0;3.5372,-5.4761,0;2.2772,-4.834,0;3.2283,-4.525,0;1.9682,-3.8829,0;2.9193,-3.574,0;1.6592,-2.9319,0;2.6103,-2.6229,0;-2.1667,-1.7655,0;-1.7326,-2.5149,0;5.3013,-8.3202,0;5.7648,-9.7468,0;
Duplicates	CHEMBL5197839
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197839.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197839.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197839.sdf