CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187650_t0 (2529571)

Formula C₁₇H₁₅N₅O₄

MW 353.34

InChIKey GPWOWKNEDLCWHV-VIPGNQIUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.58

logP 1.4754

PSA 119.23

MR 89.9397

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.98052

PM7_Total_Energy_ev -4400.76621

PM7_Electronic_Energy_ev -31072.69888

PM7_Dipole_Debye 2.28054

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.089

PM7_LUMO_Energy_ev -1.71

PM7_COSMO_Area_square_ang 365.45

PM7_COSMO_Volue_cubic_ang 390.9

PM7_Electron_Affinity_ev 1.71

PM7_Ionization_Energy_ev 10.089

PM7_Energy_Gap_ev 8.379

PM7_Global_Hardness_ev 4.1895

PM7_Global_Softness_ev 0.23869196801527628

PM7_Chemical_Potential_ev -5.8995

PM7_Electronigativity_ev 5.8995

PM7_Back_Donation_Energy_ev -1.047375

PM7_Electrophilicity_ev 4.1537295918367345

OPENEYE_Name methyl 4-[[(4-hydroxy-2-pyrazol-1-yl-pyrimidine-5-carbonyl)amino]methyl]benzoate

SMILES c1cc(ccc1C(=O)OC)CNC(=O)c2cnc(nc2O)n3cccn3

Canonical_SMILES COC(=O)c1ccc(cc1)CNC(=O)c1cnc(nc1O)n1cccn1

InChI 1/C17H15N5O4/c1-26-16(25)12-5-3-11(4-6-12)9-18-14(23)13-10-19-17(21-15(13)24)22-8-2-7-20-22/h2-8,10H,9H2,1H3,(H,18,23)(H,19,21,24)/f/h18,24H

InChI_3D 1S/C17H15N5O4/c1-26-16(25)12-5-3-11(4-6-12)9-18-14(23)13-10-19-17(21-15(13)24)22-8-2-7-20-22/h2-8,10H,9H2,1H3,(H,18,23)(H,19,21,24)

AuxInfo 1/1/N:16,5,3,4,1,2,6,8,17,7,11,9,10,14,12,15,13,22,18,19,20,21,23,25,24,26/E:(3,4)(5,6)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;;d5;s1d2;d7;s3d4;s10;;s10;s9;;s11;s7d13;d6;d12s13;s8s13s19;s14s17;d14;d15;s12;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s22;s25;/rC:-4.3386,-2.5112,0;-3.469,-4.0125,0;-3.4687,-2.0074,0;-2.5992,-3.5087,0;3.6908,2.705,0;4.1872,1.837,0;0,1.0051,0;2.7108,2.4983,0;-4.3343,-3.5112,0;;-2.5946,-2.5036,0;.8674,-.4976,0;1.7348,1.0051,0;-.8653,-.5012,0;-5.1996,-4.0124,0;-6.0636,-5.5136,0;-1.7293,-2.0024,0;.8674,1.5126,0;3.5192,1.0923,0;1.7348,0,0;2.6023,1.5026,0;-.864,-1.5012,0;-1.732,-.0024,0;-6.0663,-3.5136,0;.8674,-1.4976,0;-5.1982,-5.0124,0;-4.7723,-2.2624,0;-3.469,-4.5125,0;-3.4709,-1.5074,0;-2.1665,-3.7594,0;3.8954,3.1612,0;4.6844,1.7842,0;-.4337,1.2538,0;2.3402,2.8338,0;-5.813,-5.9463,0;-6.3142,-5.0809,0;-6.4962,-5.7642,0;-1.9799,-1.5697,0;-1.4787,-2.4351,0;-.4306,-1.7506,0;1.3004,-1.7476,0;

Duplicates CHEMBL5187650_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187650_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187650_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187650_t0.sdf

Formula	C₁₇H₁₅N₅O₄
MW	353.34
InChIKey	GPWOWKNEDLCWHV-VIPGNQIUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.58
logP	1.4754
PSA	119.23
MR	89.9397
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.98052
PM7_Total_Energy_ev	-4400.76621
PM7_Electronic_Energy_ev	-31072.69888
PM7_Dipole_Debye	2.28054
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.089
PM7_LUMO_Energy_ev	-1.71
PM7_COSMO_Area_square_ang	365.45
PM7_COSMO_Volue_cubic_ang	390.9
PM7_Electron_Affinity_ev	1.71
PM7_Ionization_Energy_ev	10.089
PM7_Energy_Gap_ev	8.379
PM7_Global_Hardness_ev	4.1895
PM7_Global_Softness_ev	0.23869196801527628
PM7_Chemical_Potential_ev	-5.8995
PM7_Electronigativity_ev	5.8995
PM7_Back_Donation_Energy_ev	-1.047375
PM7_Electrophilicity_ev	4.1537295918367345
OPENEYE_Name	methyl 4-[[(4-hydroxy-2-pyrazol-1-yl-pyrimidine-5-carbonyl)amino]methyl]benzoate
SMILES	c1cc(ccc1C(=O)OC)CNC(=O)c2cnc(nc2O)n3cccn3
Canonical_SMILES	COC(=O)c1ccc(cc1)CNC(=O)c1cnc(nc1O)n1cccn1
InChI	1/C17H15N5O4/c1-26-16(25)12-5-3-11(4-6-12)9-18-14(23)13-10-19-17(21-15(13)24)22-8-2-7-20-22/h2-8,10H,9H2,1H3,(H,18,23)(H,19,21,24)/f/h18,24H
InChI_3D	1S/C17H15N5O4/c1-26-16(25)12-5-3-11(4-6-12)9-18-14(23)13-10-19-17(21-15(13)24)22-8-2-7-20-22/h2-8,10H,9H2,1H3,(H,18,23)(H,19,21,24)
AuxInfo	1/1/N:16,5,3,4,1,2,6,8,17,7,11,9,10,14,12,15,13,22,18,19,20,21,23,25,24,26/E:(3,4)(5,6)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;;d5;s1d2;d7;s3d4;s10;;s10;s9;;s11;s7d13;d6;d12s13;s8s13s19;s14s17;d14;d15;s12;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s22;s25;/rC:-4.3386,-2.5112,0;-3.469,-4.0125,0;-3.4687,-2.0074,0;-2.5992,-3.5087,0;3.6908,2.705,0;4.1872,1.837,0;0,1.0051,0;2.7108,2.4983,0;-4.3343,-3.5112,0;;-2.5946,-2.5036,0;.8674,-.4976,0;1.7348,1.0051,0;-.8653,-.5012,0;-5.1996,-4.0124,0;-6.0636,-5.5136,0;-1.7293,-2.0024,0;.8674,1.5126,0;3.5192,1.0923,0;1.7348,0,0;2.6023,1.5026,0;-.864,-1.5012,0;-1.732,-.0024,0;-6.0663,-3.5136,0;.8674,-1.4976,0;-5.1982,-5.0124,0;-4.7723,-2.2624,0;-3.469,-4.5125,0;-3.4709,-1.5074,0;-2.1665,-3.7594,0;3.8954,3.1612,0;4.6844,1.7842,0;-.4337,1.2538,0;2.3402,2.8338,0;-5.813,-5.9463,0;-6.3142,-5.0809,0;-6.4962,-5.7642,0;-1.9799,-1.5697,0;-1.4787,-2.4351,0;-.4306,-1.7506,0;1.3004,-1.7476,0;
Duplicates	CHEMBL5187650_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187650_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187650_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187650_t0.sdf