CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197680 (2540575)

Formula C₁₈H₁₇N₃O₄

MW 339.35

InChIKey BEUJEWJEKHOVJK-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.41

logP 2.51888

PSA 105.33

MR 88.6403

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.68752

PM7_Total_Energy_ev -4179.09316

PM7_Electronic_Energy_ev -29232.67275

PM7_Dipole_Debye 3.78045

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.732

PM7_LUMO_Energy_ev -1.726

PM7_COSMO_Area_square_ang 359.33

PM7_COSMO_Volue_cubic_ang 394.92

PM7_Electron_Affinity_ev 1.726

PM7_Ionization_Energy_ev 9.732

PM7_Energy_Gap_ev 8.006

PM7_Global_Hardness_ev 4.003

PM7_Global_Softness_ev 0.2498126405196103

PM7_Chemical_Potential_ev -5.729

PM7_Electronigativity_ev 5.729

PM7_Back_Donation_Energy_ev -1.00075

PM7_Electrophilicity_ev 4.099605420934299

OPENEYE_Name 2-[3-cyano-4-(tetrahydropyran-4-ylmethoxy)phenyl]pyrimidine-5-carboxylic acid

SMILES C(#N)c1cc(ccc1OCC2CCOCC2)c3ncc(cn3)C(=O)O

Canonical_SMILES N#Cc1cc(ccc1OCC1CCOCC1)c1ncc(cn1)C(=O)O

InChI 1/C18H17N3O4/c19-8-14-7-13(17-20-9-15(10-21-17)18(22)23)1-2-16(14)25-11-12-3-5-24-6-4-12/h1-2,7,9-10,12H,3-6,11H2,(H,22,23)/f/h22H

InChI_3D 1S/C18H17N3O4/c19-8-14-7-13(17-20-9-15(10-21-17)18(22)23)1-2-16(14)25-11-12-3-5-24-6-4-12/h1-2,7,9-10,12H,3-6,11H2,(H,22,23)

AuxInfo 1/1/N:2,3,13,14,15,16,4,1,5,6,18,17,8,7,9,10,11,12,19,20,21,22,24,23,25/E:(3,4)(5,6)(9,10)(20,21)(22,23)/F:2,3,13,14,15,16,4,1,5,6,18,17,8,7,9,10,11,12,19,20,21,24,22,23,25/E:(3,4)(5,6)(9,10)(20,21)/rA:42nCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHH/rB:;d2;;;;s1s4;s2d4;d5s6;s3d7;s8;s9;;;s13;s14;s13s14;s17;t1;s5d11;d6s11;d12;s15s16;s12;s10s18;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s24;/rC:5.2005,.9926,0;2.6023,2.5026,0;3.4742,3.0027,0;3.4654,.9976,0;0,1.0051,0;.8674,-.4976,0;4.3374,1.4977,0;2.6023,1.5026,0;;4.3462,2.5028,0;1.7348,1.0051,0;-.8653,-.5012,0;4.8787,6.6896,0;6.2056,5.5718,0;5.5263,7.4584,0;6.8532,6.3406,0;5.2216,5.7502,0;5.2166,4.0002,0;6.0636,.4876,0;.8674,1.5126,0;1.7348,0,0;-1.732,-.0024,0;6.5169,7.2878,0;-.864,-1.5012,0;5.2137,3.0003,0;2.1696,2.7532,0;3.4742,3.5027,0;3.4632,.4976,0;-.4337,1.2538,0;.8674,-.9976,0;4.4457,6.4396,0;4.5577,7.073,0;6.6379,5.3206,0;6.0328,5.1027,0;5.0933,7.7084,0;5.6964,7.9286,0;7.2877,6.5881,0;7.1731,5.9564,0;4.7291,5.6639,0;5.7166,3.9988,0;4.7166,4.0017,0;-1.2966,-1.7518,0;

Duplicates CHEMBL5197680

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197680.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197680.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197680.sdf

Formula	C₁₈H₁₇N₃O₄
MW	339.35
InChIKey	BEUJEWJEKHOVJK-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.41
logP	2.51888
PSA	105.33
MR	88.6403
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.68752
PM7_Total_Energy_ev	-4179.09316
PM7_Electronic_Energy_ev	-29232.67275
PM7_Dipole_Debye	3.78045
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.732
PM7_LUMO_Energy_ev	-1.726
PM7_COSMO_Area_square_ang	359.33
PM7_COSMO_Volue_cubic_ang	394.92
PM7_Electron_Affinity_ev	1.726
PM7_Ionization_Energy_ev	9.732
PM7_Energy_Gap_ev	8.006
PM7_Global_Hardness_ev	4.003
PM7_Global_Softness_ev	0.2498126405196103
PM7_Chemical_Potential_ev	-5.729
PM7_Electronigativity_ev	5.729
PM7_Back_Donation_Energy_ev	-1.00075
PM7_Electrophilicity_ev	4.099605420934299
OPENEYE_Name	2-[3-cyano-4-(tetrahydropyran-4-ylmethoxy)phenyl]pyrimidine-5-carboxylic acid
SMILES	C(#N)c1cc(ccc1OCC2CCOCC2)c3ncc(cn3)C(=O)O
Canonical_SMILES	N#Cc1cc(ccc1OCC1CCOCC1)c1ncc(cn1)C(=O)O
InChI	1/C18H17N3O4/c19-8-14-7-13(17-20-9-15(10-21-17)18(22)23)1-2-16(14)25-11-12-3-5-24-6-4-12/h1-2,7,9-10,12H,3-6,11H2,(H,22,23)/f/h22H
InChI_3D	1S/C18H17N3O4/c19-8-14-7-13(17-20-9-15(10-21-17)18(22)23)1-2-16(14)25-11-12-3-5-24-6-4-12/h1-2,7,9-10,12H,3-6,11H2,(H,22,23)
AuxInfo	1/1/N:2,3,13,14,15,16,4,1,5,6,18,17,8,7,9,10,11,12,19,20,21,22,24,23,25/E:(3,4)(5,6)(9,10)(20,21)(22,23)/F:2,3,13,14,15,16,4,1,5,6,18,17,8,7,9,10,11,12,19,20,21,24,22,23,25/E:(3,4)(5,6)(9,10)(20,21)/rA:42nCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHH/rB:;d2;;;;s1s4;s2d4;d5s6;s3d7;s8;s9;;;s13;s14;s13s14;s17;t1;s5d11;d6s11;d12;s15s16;s12;s10s18;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s24;/rC:5.2005,.9926,0;2.6023,2.5026,0;3.4742,3.0027,0;3.4654,.9976,0;0,1.0051,0;.8674,-.4976,0;4.3374,1.4977,0;2.6023,1.5026,0;;4.3462,2.5028,0;1.7348,1.0051,0;-.8653,-.5012,0;4.8787,6.6896,0;6.2056,5.5718,0;5.5263,7.4584,0;6.8532,6.3406,0;5.2216,5.7502,0;5.2166,4.0002,0;6.0636,.4876,0;.8674,1.5126,0;1.7348,0,0;-1.732,-.0024,0;6.5169,7.2878,0;-.864,-1.5012,0;5.2137,3.0003,0;2.1696,2.7532,0;3.4742,3.5027,0;3.4632,.4976,0;-.4337,1.2538,0;.8674,-.9976,0;4.4457,6.4396,0;4.5577,7.073,0;6.6379,5.3206,0;6.0328,5.1027,0;5.0933,7.7084,0;5.6964,7.9286,0;7.2877,6.5881,0;7.1731,5.9564,0;4.7291,5.6639,0;5.7166,3.9988,0;4.7166,4.0017,0;-1.2966,-1.7518,0;
Duplicates	CHEMBL5197680
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197680.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197680.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197680.sdf