CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189163 (2531215)

Formula C₂₁H₁₆N₄O₃

MW 372.38

InChIKey SPAARIUQBUFOQT-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.34

logP 3.5897

PSA 85.94

MR 105.598

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.75538

PM7_Total_Energy_ev -4423.70521

PM7_Electronic_Energy_ev -34029.79382

PM7_Dipole_Debye 4.25246

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.915

PM7_LUMO_Energy_ev -1.155

PM7_COSMO_Area_square_ang 373.48

PM7_COSMO_Volue_cubic_ang 420.47

PM7_Electron_Affinity_ev 1.155

PM7_Ionization_Energy_ev 8.915

PM7_Energy_Gap_ev 7.76

PM7_Global_Hardness_ev 3.88

PM7_Global_Softness_ev 0.25773195876288657

PM7_Chemical_Potential_ev -5.035

PM7_Electronigativity_ev 5.035

PM7_Back_Donation_Energy_ev -0.97

PM7_Electrophilicity_ev 3.26691043814433

OPENEYE_Name 3-[(3-methoxyphenyl)methyl]-6-(5~{H}-pyrrolo[2,3-b]pyrazin-2-yl)-1,3-benzoxazol-2-one

SMILES c1cc(cc(c1)OC)Cn2c3ccc(cc3oc2=O)c4cnc5c(n4)cc[nH]5

Canonical_SMILES COc1cccc(c1)Cn1c(=O)oc2c1ccc(c2)c1cnc2c(n1)cc[nH]2

InChI 1/C21H16N4O3/c1-27-15-4-2-3-13(9-15)12-25-18-6-5-14(10-19(18)28-21(25)26)17-11-23-20-16(24-17)7-8-22-20/h2-11H,12H2,1H3,(H,22,23)/f/h22H

InChI_3D 1S/C21H16N4O3/c1-27-15-4-2-3-13(9-15)12-25-18-6-5-14(10-19(18)28-21(25)26)17-11-23-20-16(24-17)7-8-22-20/h2-11H,12H2,1H3,(H,22,23)

AuxInfo 1/1/N:20,1,3,5,2,4,6,10,8,7,9,21,12,11,16,13,17,14,15,18,19,24,22,23,25,26,28,27/F:m/rA:44nCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;;;d6;s2d7;s3d8;s6;s4;s7d14;d5s8;d9s11;s13;;;s12;s9d18;d13s17;s10s18;s14s19s21;d19;s15s19;s16s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s24;/rC:4.6027,-3.3738,0;;4.2896,-2.424,0;.868,-.4978,0;3.9312,-4.1217,0;-1.9475,3.9908,0;.868,1.5138,0;2.6402,-2.9626,0;-1.7378,.999,0;-2.9493,4.0945,0;0,1.0058,0;3.3117,-2.2146,0;-1.7367,3.006,0;1.736,-.0012,0;1.736,1.0058,0;2.9465,-3.9199,0;-.8675,1.5032,0;-2.6081,2.5011,0;3.2858,.5023,0;2.5887,-5.6146,0;3.0028,-1.2636,0;-2.6124,1.4954,0;-.8719,2.5039,0;-3.3574,3.1739,0;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;-1.6135,4.3628,0;.868,2.0138,0;2.1513,-2.8579,0;-1.7355,.499,0;-3.2,4.5271,0;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;-3.8463,3.0692,0;

Duplicates CHEMBL5189163

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189163.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189163.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189163.sdf

Formula	C₂₁H₁₆N₄O₃
MW	372.38
InChIKey	SPAARIUQBUFOQT-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.34
logP	3.5897
PSA	85.94
MR	105.598
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.75538
PM7_Total_Energy_ev	-4423.70521
PM7_Electronic_Energy_ev	-34029.79382
PM7_Dipole_Debye	4.25246
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.915
PM7_LUMO_Energy_ev	-1.155
PM7_COSMO_Area_square_ang	373.48
PM7_COSMO_Volue_cubic_ang	420.47
PM7_Electron_Affinity_ev	1.155
PM7_Ionization_Energy_ev	8.915
PM7_Energy_Gap_ev	7.76
PM7_Global_Hardness_ev	3.88
PM7_Global_Softness_ev	0.25773195876288657
PM7_Chemical_Potential_ev	-5.035
PM7_Electronigativity_ev	5.035
PM7_Back_Donation_Energy_ev	-0.97
PM7_Electrophilicity_ev	3.26691043814433
OPENEYE_Name	3-[(3-methoxyphenyl)methyl]-6-(5~{H}-pyrrolo[2,3-b]pyrazin-2-yl)-1,3-benzoxazol-2-one
SMILES	c1cc(cc(c1)OC)Cn2c3ccc(cc3oc2=O)c4cnc5c(n4)cc[nH]5
Canonical_SMILES	COc1cccc(c1)Cn1c(=O)oc2c1ccc(c2)c1cnc2c(n1)cc[nH]2
InChI	1/C21H16N4O3/c1-27-15-4-2-3-13(9-15)12-25-18-6-5-14(10-19(18)28-21(25)26)17-11-23-20-16(24-17)7-8-22-20/h2-11H,12H2,1H3,(H,22,23)/f/h22H
InChI_3D	1S/C21H16N4O3/c1-27-15-4-2-3-13(9-15)12-25-18-6-5-14(10-19(18)28-21(25)26)17-11-23-20-16(24-17)7-8-22-20/h2-11H,12H2,1H3,(H,22,23)
AuxInfo	1/1/N:20,1,3,5,2,4,6,10,8,7,9,21,12,11,16,13,17,14,15,18,19,24,22,23,25,26,28,27/F:m/rA:44nCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;;;d6;s2d7;s3d8;s6;s4;s7d14;d5s8;d9s11;s13;;;s12;s9d18;d13s17;s10s18;s14s19s21;d19;s15s19;s16s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s24;/rC:4.6027,-3.3738,0;;4.2896,-2.424,0;.868,-.4978,0;3.9312,-4.1217,0;-1.9475,3.9908,0;.868,1.5138,0;2.6402,-2.9626,0;-1.7378,.999,0;-2.9493,4.0945,0;0,1.0058,0;3.3117,-2.2146,0;-1.7367,3.006,0;1.736,-.0012,0;1.736,1.0058,0;2.9465,-3.9199,0;-.8675,1.5032,0;-2.6081,2.5011,0;3.2858,.5023,0;2.5887,-5.6146,0;3.0028,-1.2636,0;-2.6124,1.4954,0;-.8719,2.5039,0;-3.3574,3.1739,0;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;-1.6135,4.3628,0;.868,2.0138,0;2.1513,-2.8579,0;-1.7355,.499,0;-3.2,4.5271,0;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;-3.8463,3.0692,0;
Duplicates	CHEMBL5189163
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189163.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189163.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189163.sdf