CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192939 (2535388)

Formula C₁₅H₁₈N₆O₃

MW 330.35

InChIKey MMJNYIWYIYPYPL-YPJDTSCHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 8

Unbranched_Chain 4

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 0.36

logP 2.6247

PSA 132.09

MR 86.6166

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.79333

PM7_Total_Energy_ev -4085.4278

PM7_Electronic_Energy_ev -29995.05089

PM7_Dipole_Debye 3.93922

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.901

PM7_LUMO_Energy_ev -1.106

PM7_COSMO_Area_square_ang 352.1

PM7_COSMO_Volue_cubic_ang 379.74

PM7_Electron_Affinity_ev 1.106

PM7_Ionization_Energy_ev 8.901

PM7_Energy_Gap_ev 7.795

PM7_Global_Hardness_ev 3.8975

PM7_Global_Softness_ev 0.25657472738935216

PM7_Chemical_Potential_ev -5.0035

PM7_Electronigativity_ev 5.0035

PM7_Back_Donation_Energy_ev -0.974375

PM7_Electrophilicity_ev 3.211675721616421

OPENEYE_Name 5-[6-amino-4-(5-methyl-2-furyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentanehydroxamic acid

SMILES c1cc(oc1c2c3cnn(c3nc(n2)N)CCCCC(=O)NO)C

Canonical_SMILES ONC(=O)CCCCn1ncc2c1nc(N)nc2c1ccc(o1)C

InChI 1/C15H18N6O3/c1-9-5-6-11(24-9)13-10-8-17-21(14(10)19-15(16)18-13)7-3-2-4-12(22)20-23/h5-6,8,23H,2-4,7H2,1H3,(H,20,22)(H2,16,18,19)/f/h20H,16H2

InChI_3D 1S/C15H18N6O3/c1-9-5-6-11(24-9)13-10-8-17-21(14(10)19-15(16)18-13)7-3-2-4-12(22)20-23/h5-6,8,23H,2-4,7H2,1H3,(H,20,22)(H2,16,18,19)

AuxInfo 1/1/N:11,13,14,12,2,1,15,3,7,4,6,10,5,8,9,20,16,17,18,21,19,22,24,23/F:m/rA:42nCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHH/rB:s1;;s3;d4;d1s5;d2;s4;;;s7;s10;s12;s13;s14;d3;s5d9;d8s9;s8s15s16;s9;s10;d10;s6s7;s21;s1;s2;s3;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s20;s20;s21;s24;/rC:-.8107,1.5853,0;-.5017,2.5379,0;1.8258,-.1969,0;.868,-.5079,0;;0,1,0;.4999,2.5407,0;.868,-1.515,0;-.868,-1.5137,0;3.3707,-6.5817,0;1.0862,3.3508,0;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;4.3488,-6.7896,0;2.7015,-7.3248,0;.8111,1.5856,0;4.6578,-7.7407,0;-1.286,1.43,0;-.7962,2.9419,0;1.9803,.2786,0;.6812,3.644,0;1.3794,3.7558,0;1.4913,3.0576,0;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;4.6834,-6.4181,0;5.1468,-7.8447,0;

Duplicates CHEMBL5192939

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192939.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192939.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192939.sdf

Formula	C₁₅H₁₈N₆O₃
MW	330.35
InChIKey	MMJNYIWYIYPYPL-YPJDTSCHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	8
Unbranched_Chain	4
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	0.36
logP	2.6247
PSA	132.09
MR	86.6166
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.79333
PM7_Total_Energy_ev	-4085.4278
PM7_Electronic_Energy_ev	-29995.05089
PM7_Dipole_Debye	3.93922
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.901
PM7_LUMO_Energy_ev	-1.106
PM7_COSMO_Area_square_ang	352.1
PM7_COSMO_Volue_cubic_ang	379.74
PM7_Electron_Affinity_ev	1.106
PM7_Ionization_Energy_ev	8.901
PM7_Energy_Gap_ev	7.795
PM7_Global_Hardness_ev	3.8975
PM7_Global_Softness_ev	0.25657472738935216
PM7_Chemical_Potential_ev	-5.0035
PM7_Electronigativity_ev	5.0035
PM7_Back_Donation_Energy_ev	-0.974375
PM7_Electrophilicity_ev	3.211675721616421
OPENEYE_Name	5-[6-amino-4-(5-methyl-2-furyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentanehydroxamic acid
SMILES	c1cc(oc1c2c3cnn(c3nc(n2)N)CCCCC(=O)NO)C
Canonical_SMILES	ONC(=O)CCCCn1ncc2c1nc(N)nc2c1ccc(o1)C
InChI	1/C15H18N6O3/c1-9-5-6-11(24-9)13-10-8-17-21(14(10)19-15(16)18-13)7-3-2-4-12(22)20-23/h5-6,8,23H,2-4,7H2,1H3,(H,20,22)(H2,16,18,19)/f/h20H,16H2
InChI_3D	1S/C15H18N6O3/c1-9-5-6-11(24-9)13-10-8-17-21(14(10)19-15(16)18-13)7-3-2-4-12(22)20-23/h5-6,8,23H,2-4,7H2,1H3,(H,20,22)(H2,16,18,19)
AuxInfo	1/1/N:11,13,14,12,2,1,15,3,7,4,6,10,5,8,9,20,16,17,18,21,19,22,24,23/F:m/rA:42nCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHH/rB:s1;;s3;d4;d1s5;d2;s4;;;s7;s10;s12;s13;s14;d3;s5d9;d8s9;s8s15s16;s9;s10;d10;s6s7;s21;s1;s2;s3;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s20;s20;s21;s24;/rC:-.8107,1.5853,0;-.5017,2.5379,0;1.8258,-.1969,0;.868,-.5079,0;;0,1,0;.4999,2.5407,0;.868,-1.515,0;-.868,-1.5137,0;3.3707,-6.5817,0;1.0862,3.3508,0;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;4.3488,-6.7896,0;2.7015,-7.3248,0;.8111,1.5856,0;4.6578,-7.7407,0;-1.286,1.43,0;-.7962,2.9419,0;1.9803,.2786,0;.6812,3.644,0;1.3794,3.7558,0;1.4913,3.0576,0;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;4.6834,-6.4181,0;5.1468,-7.8447,0;
Duplicates	CHEMBL5192939
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192939.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192939.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192939.sdf