CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193655 (2536172)

Formula C₁₉H₁₉N₃O₃

MW 337.38

InChIKey LWFTUTUEMUXAHE-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.93

logP 3.67258

PSA 96.1

MR 92.3623

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.43107

PM7_Total_Energy_ev -4033.82961

PM7_Electronic_Energy_ev -29338.01825

PM7_Dipole_Debye 5.61229

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.555

PM7_LUMO_Energy_ev -1.576

PM7_COSMO_Area_square_ang 366.94

PM7_COSMO_Volue_cubic_ang 407.76

PM7_Electron_Affinity_ev 1.576

PM7_Ionization_Energy_ev 9.555

PM7_Energy_Gap_ev 7.979

PM7_Global_Hardness_ev 3.9895

PM7_Global_Softness_ev 0.25065797719012406

PM7_Chemical_Potential_ev -5.5655

PM7_Electronigativity_ev 5.5655

PM7_Back_Donation_Energy_ev -0.997375

PM7_Electrophilicity_ev 3.8820391339766886

OPENEYE_Name 2-[3-cyano-4-(cyclohexylmethoxy)phenyl]pyrimidine-4-carboxylic acid

SMILES C(#N)c1cc(ccc1OCC2CCCCC2)c3nccc(n3)C(=O)O

Canonical_SMILES N#Cc1cc(ccc1OCC1CCCCC1)c1nccc(n1)C(=O)O

InChI 1/C19H19N3O3/c20-11-15-10-14(18-21-9-8-16(22-18)19(23)24)6-7-17(15)25-12-13-4-2-1-3-5-13/h6-10,13H,1-5,12H2,(H,23,24)/f/h23H

InChI_3D 1S/C19H19N3O3/c20-11-15-10-14(18-21-9-8-16(22-18)19(23)24)6-7-17(15)25-12-13-4-2-1-3-5-13/h6-10,13H,1-5,12H2,(H,23,24)

AuxInfo 1/1/N:13,14,15,16,17,2,3,4,6,5,1,19,18,8,7,10,9,11,12,20,21,22,23,24,25/E:(2,3)(4,5)(23,24)/F:13,14,15,16,17,2,3,4,6,5,1,19,18,8,7,10,9,11,12,20,21,22,24,23,25/E:(2,3)(4,5)/rA:44nCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHH/rB:;d2;;;d4;s1s5;s2d5;s3d7;s4;s8;s10;;s13;s13;s14;s15;s16s17;s18;t1;s6d11;d10s11;d12;s12;s9s19;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s24;/rC:5.2005,.9926,0;2.6023,2.5026,0;3.4742,3.0027,0;;3.4654,.9976,0;0,1.0051,0;4.3374,1.4977,0;2.6023,1.5026,0;4.3462,2.5028,0;.8674,-.4976,0;1.7348,1.0051,0;.8674,-1.4976,0;6.5214,7.284,0;6.8616,6.3436,0;5.5379,7.4653,0;6.2117,5.5767,0;4.888,6.6984,0;5.2216,5.7502,0;5.2166,4.0002,0;6.0636,.4876,0;.8674,1.5126,0;1.7348,0,0;.0014,-1.9976,0;1.7334,-1.9976,0;5.2137,3.0003,0;2.1696,2.7532,0;3.4742,3.5027,0;-.4327,-.2506,0;3.4632,.4976,0;-.4337,1.2538,0;6.5243,7.784,0;7.0141,7.3689,0;7.2953,6.5923,0;7.1815,5.9593,0;5.1064,7.7178,0;5.7121,7.934,0;6.644,5.3255,0;6.0402,5.107,0;4.4528,6.4522,0;4.5693,7.0836,0;4.7287,5.6668,0;5.7166,3.9988,0;4.7166,4.0017,0;1.7334,-2.4976,0;

Duplicates CHEMBL5193655

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193655.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193655.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193655.sdf

Formula	C₁₉H₁₉N₃O₃
MW	337.38
InChIKey	LWFTUTUEMUXAHE-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.93
logP	3.67258
PSA	96.1
MR	92.3623
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.43107
PM7_Total_Energy_ev	-4033.82961
PM7_Electronic_Energy_ev	-29338.01825
PM7_Dipole_Debye	5.61229
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.555
PM7_LUMO_Energy_ev	-1.576
PM7_COSMO_Area_square_ang	366.94
PM7_COSMO_Volue_cubic_ang	407.76
PM7_Electron_Affinity_ev	1.576
PM7_Ionization_Energy_ev	9.555
PM7_Energy_Gap_ev	7.979
PM7_Global_Hardness_ev	3.9895
PM7_Global_Softness_ev	0.25065797719012406
PM7_Chemical_Potential_ev	-5.5655
PM7_Electronigativity_ev	5.5655
PM7_Back_Donation_Energy_ev	-0.997375
PM7_Electrophilicity_ev	3.8820391339766886
OPENEYE_Name	2-[3-cyano-4-(cyclohexylmethoxy)phenyl]pyrimidine-4-carboxylic acid
SMILES	C(#N)c1cc(ccc1OCC2CCCCC2)c3nccc(n3)C(=O)O
Canonical_SMILES	N#Cc1cc(ccc1OCC1CCCCC1)c1nccc(n1)C(=O)O
InChI	1/C19H19N3O3/c20-11-15-10-14(18-21-9-8-16(22-18)19(23)24)6-7-17(15)25-12-13-4-2-1-3-5-13/h6-10,13H,1-5,12H2,(H,23,24)/f/h23H
InChI_3D	1S/C19H19N3O3/c20-11-15-10-14(18-21-9-8-16(22-18)19(23)24)6-7-17(15)25-12-13-4-2-1-3-5-13/h6-10,13H,1-5,12H2,(H,23,24)
AuxInfo	1/1/N:13,14,15,16,17,2,3,4,6,5,1,19,18,8,7,10,9,11,12,20,21,22,23,24,25/E:(2,3)(4,5)(23,24)/F:13,14,15,16,17,2,3,4,6,5,1,19,18,8,7,10,9,11,12,20,21,22,24,23,25/E:(2,3)(4,5)/rA:44nCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHH/rB:;d2;;;d4;s1s5;s2d5;s3d7;s4;s8;s10;;s13;s13;s14;s15;s16s17;s18;t1;s6d11;d10s11;d12;s12;s9s19;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s24;/rC:5.2005,.9926,0;2.6023,2.5026,0;3.4742,3.0027,0;;3.4654,.9976,0;0,1.0051,0;4.3374,1.4977,0;2.6023,1.5026,0;4.3462,2.5028,0;.8674,-.4976,0;1.7348,1.0051,0;.8674,-1.4976,0;6.5214,7.284,0;6.8616,6.3436,0;5.5379,7.4653,0;6.2117,5.5767,0;4.888,6.6984,0;5.2216,5.7502,0;5.2166,4.0002,0;6.0636,.4876,0;.8674,1.5126,0;1.7348,0,0;.0014,-1.9976,0;1.7334,-1.9976,0;5.2137,3.0003,0;2.1696,2.7532,0;3.4742,3.5027,0;-.4327,-.2506,0;3.4632,.4976,0;-.4337,1.2538,0;6.5243,7.784,0;7.0141,7.3689,0;7.2953,6.5923,0;7.1815,5.9593,0;5.1064,7.7178,0;5.7121,7.934,0;6.644,5.3255,0;6.0402,5.107,0;4.4528,6.4522,0;4.5693,7.0836,0;4.7287,5.6668,0;5.7166,3.9988,0;4.7166,4.0017,0;1.7334,-2.4976,0;
Duplicates	CHEMBL5193655
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193655.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193655.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193655.sdf