CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189677 (2531775)

Formula C₁₉H₁₅N₃O₃

MW 333.35

InChIKey CLFUAJNXFLLGMG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.5

logP 3.1084

PSA 70.15

MR 93.741

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.87886

PM7_Total_Energy_ev -3979.06153

PM7_Electronic_Energy_ev -29222.76774

PM7_Dipole_Debye 3.1094

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.216

PM7_LUMO_Energy_ev -1.15

PM7_COSMO_Area_square_ang 342.19

PM7_COSMO_Volue_cubic_ang 385

PM7_Electron_Affinity_ev 1.15

PM7_Ionization_Energy_ev 9.216

PM7_Energy_Gap_ev 8.066

PM7_Global_Hardness_ev 4.033

PM7_Global_Softness_ev 0.24795437639474338

PM7_Chemical_Potential_ev -5.183

PM7_Electronigativity_ev 5.183

PM7_Back_Donation_Energy_ev -1.00825

PM7_Electrophilicity_ev 3.330459831391024

OPENEYE_Name 3-[(3-methoxyphenyl)methyl]-6-pyrimidin-5-yl-1,3-benzoxazol-2-one

SMILES c1cc(cc(c1)OC)Cn2c3ccc(cc3oc2=O)c4cncnc4

Canonical_SMILES COc1cccc(c1)Cn1c(=O)oc2c1ccc(c2)c1cncnc1

InChI 1/C19H15N3O3/c1-24-16-4-2-3-13(7-16)11-22-17-6-5-14(8-18(17)25-19(22)23)15-9-20-12-21-10-15/h2-10,12H,11H2,1H3

InChI_3D 1S/C19H15N3O3/c1-24-16-4-2-3-13(7-16)11-22-17-6-5-14(8-18(17)25-19(22)23)15-9-20-12-21-10-15/h2-10,12H,11H2,1H3

AuxInfo 1/0/N:18,1,3,5,2,4,7,6,8,9,19,10,13,11,12,16,14,15,17,20,21,22,23,25,24/E:(9,10)(20,21)/rA:40nCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;;;;s2d6;d8s9s11;s3d7;s4;s6d14;d5s7;;;s13;s8d10;d9s10;s14s17s19;d17;s15s17;s16s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;/rC:4.6027,-3.3738,0;;4.2896,-2.424,0;.868,-.4978,0;3.9312,-4.1217,0;.868,1.5138,0;2.6402,-2.9626,0;-1.7372,.9993,0;-.8718,2.5032,0;-2.6069,2.5003,0;0,1.0058,0;-.8675,1.5032,0;3.3117,-2.2146,0;1.736,-.0012,0;1.736,1.0058,0;2.9465,-3.9199,0;3.2858,.5023,0;2.5887,-5.6146,0;3.0028,-1.2636,0;-2.6111,1.4954,0;-1.7373,3.0043,0;2.6938,-.3125,0;4.2858,.5024,0;2.6938,1.3169,0;2.2784,-4.664,0;5.0921,-3.4763,0;-.4327,-.2506,0;4.6237,-2.052,0;.8677,-.9978,0;4.0877,-4.5966,0;.868,2.0138,0;2.1513,-2.8579,0;-1.7349,.4993,0;-.4392,2.7539,0;-3.0396,2.7509,0;3.0641,-5.4595,0;2.1134,-5.7698,0;2.7439,-6.0899,0;2.5272,-1.4181,0;3.4783,-1.1091,0;

Duplicates CHEMBL5189677

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189677.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189677.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189677.sdf

Formula	C₁₉H₁₅N₃O₃
MW	333.35
InChIKey	CLFUAJNXFLLGMG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.5
logP	3.1084
PSA	70.15
MR	93.741
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.87886
PM7_Total_Energy_ev	-3979.06153
PM7_Electronic_Energy_ev	-29222.76774
PM7_Dipole_Debye	3.1094
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.216
PM7_LUMO_Energy_ev	-1.15
PM7_COSMO_Area_square_ang	342.19
PM7_COSMO_Volue_cubic_ang	385
PM7_Electron_Affinity_ev	1.15
PM7_Ionization_Energy_ev	9.216
PM7_Energy_Gap_ev	8.066
PM7_Global_Hardness_ev	4.033
PM7_Global_Softness_ev	0.24795437639474338
PM7_Chemical_Potential_ev	-5.183
PM7_Electronigativity_ev	5.183
PM7_Back_Donation_Energy_ev	-1.00825
PM7_Electrophilicity_ev	3.330459831391024
OPENEYE_Name	3-[(3-methoxyphenyl)methyl]-6-pyrimidin-5-yl-1,3-benzoxazol-2-one
SMILES	c1cc(cc(c1)OC)Cn2c3ccc(cc3oc2=O)c4cncnc4
Canonical_SMILES	COc1cccc(c1)Cn1c(=O)oc2c1ccc(c2)c1cncnc1
InChI	1/C19H15N3O3/c1-24-16-4-2-3-13(7-16)11-22-17-6-5-14(8-18(17)25-19(22)23)15-9-20-12-21-10-15/h2-10,12H,11H2,1H3
InChI_3D	1S/C19H15N3O3/c1-24-16-4-2-3-13(7-16)11-22-17-6-5-14(8-18(17)25-19(22)23)15-9-20-12-21-10-15/h2-10,12H,11H2,1H3
AuxInfo	1/0/N:18,1,3,5,2,4,7,6,8,9,19,10,13,11,12,16,14,15,17,20,21,22,23,25,24/E:(9,10)(20,21)/rA:40nCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;;;;s2d6;d8s9s11;s3d7;s4;s6d14;d5s7;;;s13;s8d10;d9s10;s14s17s19;d17;s15s17;s16s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;/rC:4.6027,-3.3738,0;;4.2896,-2.424,0;.868,-.4978,0;3.9312,-4.1217,0;.868,1.5138,0;2.6402,-2.9626,0;-1.7372,.9993,0;-.8718,2.5032,0;-2.6069,2.5003,0;0,1.0058,0;-.8675,1.5032,0;3.3117,-2.2146,0;1.736,-.0012,0;1.736,1.0058,0;2.9465,-3.9199,0;3.2858,.5023,0;2.5887,-5.6146,0;3.0028,-1.2636,0;-2.6111,1.4954,0;-1.7373,3.0043,0;2.6938,-.3125,0;4.2858,.5024,0;2.6938,1.3169,0;2.2784,-4.664,0;5.0921,-3.4763,0;-.4327,-.2506,0;4.6237,-2.052,0;.8677,-.9978,0;4.0877,-4.5966,0;.868,2.0138,0;2.1513,-2.8579,0;-1.7349,.4993,0;-.4392,2.7539,0;-3.0396,2.7509,0;3.0641,-5.4595,0;2.1134,-5.7698,0;2.7439,-6.0899,0;2.5272,-1.4181,0;3.4783,-1.1091,0;
Duplicates	CHEMBL5189677
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189677.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189677.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189677.sdf