CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190099_t0 (2532273)

Formula C₂₀H₁₇N₅O₃

MW 375.39

InChIKey MSRNBOPJPBJUMX-XBTAAFKLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.09

logP 2.9791

PSA 109.48

MR 105.587

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.85098

PM7_Total_Energy_ev -4500.78887

PM7_Electronic_Energy_ev -38123.33576

PM7_Dipole_Debye 5.5835

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.193

PM7_LUMO_Energy_ev -1.218

PM7_COSMO_Area_square_ang 337.33

PM7_COSMO_Volue_cubic_ang 437.1

PM7_Electron_Affinity_ev 1.218

PM7_Ionization_Energy_ev 9.193

PM7_Energy_Gap_ev 7.975

PM7_Global_Hardness_ev 3.9875

PM7_Global_Softness_ev 0.2507836990595611

PM7_Chemical_Potential_ev -5.2055

PM7_Electronigativity_ev 5.2055

PM7_Back_Donation_Energy_ev -0.996875

PM7_Electrophilicity_ev 3.3977718181818184

OPENEYE_Name ~{N}-[(~{Z})-(2-oxoindolin-3-ylidene)amino]-3-[5-(p-tolyl)-1,3,4-oxadiazol-2-yl]propanamide

SMILES c1ccc2c(c1)C(=NNC(=O)CCc3nnc(o3)c4ccc(cc4)C)C(=O)N2

Canonical_SMILES O=C(CCc1nnc(o1)c1ccc(cc1)C)N/N=C/1C(=O)Nc2c1cccc2

InChI 1/C20H17N5O3/c1-12-6-8-13(9-7-12)20-25-23-17(28-20)11-10-16(26)22-24-18-14-4-2-3-5-15(14)21-19(18)27/h2-9H,10-11H2,1H3,(H,22,26)(H,21,24,27)/f/h21-22H

InChI_3D 1S/C20H17N5O3/c1-12-6-8-13(9-7-12)20-25-23-17(28-20)11-10-16(26)22-24-18-14-4-2-3-5-15(14)21-19(18)27/h2-9H,10-11H2,1H3,(H,22,26)(H,21,24,27)

AuxInfo 1/1/N:18,1,2,5,8,6,7,3,4,20,19,11,9,10,12,17,14,15,16,13,24,25,22,23,21,27,26,28/E:(6,7)(8,9)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s2;s3d4;d5;s6d7;d8s10;s9;;s10;s15;;s11;s14;s17s19;d13;d14s21;w15;s12s16;s17s23;d16;d17;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s20;s20;s24;s25;/rC:;0,1.0058,0;.6788,-8.2478,0;-1.0463,-8.0633,0;.868,-.4978,0;.5719,-9.2473,0;-1.1533,-9.0628,0;.868,1.5138,0;-.1308,-7.6609,0;1.736,-.0012,0;-.3447,-9.6599,0;1.736,1.0058,0;-.0244,-6.6666,0;.6351,-5.1871,0;2.6938,-.3125,0;3.2858,.5023,0;2.6426,-2.9578,0;-.4511,-10.6542,0;1.3042,-4.444,0;1.9734,-3.7009,0;-.7668,-5.9942,0;-.3591,-5.0795,0;3.0028,-1.2636,0;2.6938,1.3169,0;2.3336,-2.0067,0;4.2858,.5024,0;3.6207,-3.1657,0;.846,-6.165,0;-.4327,-.2506,0;-.4337,1.2545,0;1.1357,-8.0447,0;-1.4499,-7.768,0;.8677,-.9978,0;.9767,-9.5408,0;-1.611,-9.2639,0;.868,2.0138,0;.0461,-10.7074,0;-.9482,-10.601,0;-.5043,-11.1514,0;.9327,-4.1094,0;1.6758,-4.7786,0;2.345,-4.0355,0;1.6019,-3.3663,0;2.8483,1.7924,0;1.8445,-1.9027,0;

Duplicates CHEMBL5190099_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190099_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190099_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190099_t0.sdf

Formula	C₂₀H₁₇N₅O₃
MW	375.39
InChIKey	MSRNBOPJPBJUMX-XBTAAFKLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.09
logP	2.9791
PSA	109.48
MR	105.587
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.85098
PM7_Total_Energy_ev	-4500.78887
PM7_Electronic_Energy_ev	-38123.33576
PM7_Dipole_Debye	5.5835
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.193
PM7_LUMO_Energy_ev	-1.218
PM7_COSMO_Area_square_ang	337.33
PM7_COSMO_Volue_cubic_ang	437.1
PM7_Electron_Affinity_ev	1.218
PM7_Ionization_Energy_ev	9.193
PM7_Energy_Gap_ev	7.975
PM7_Global_Hardness_ev	3.9875
PM7_Global_Softness_ev	0.2507836990595611
PM7_Chemical_Potential_ev	-5.2055
PM7_Electronigativity_ev	5.2055
PM7_Back_Donation_Energy_ev	-0.996875
PM7_Electrophilicity_ev	3.3977718181818184
OPENEYE_Name	~{N}-[(~{Z})-(2-oxoindolin-3-ylidene)amino]-3-[5-(p-tolyl)-1,3,4-oxadiazol-2-yl]propanamide
SMILES	c1ccc2c(c1)C(=NNC(=O)CCc3nnc(o3)c4ccc(cc4)C)C(=O)N2
Canonical_SMILES	O=C(CCc1nnc(o1)c1ccc(cc1)C)N/N=C/1C(=O)Nc2c1cccc2
InChI	1/C20H17N5O3/c1-12-6-8-13(9-7-12)20-25-23-17(28-20)11-10-16(26)22-24-18-14-4-2-3-5-15(14)21-19(18)27/h2-9H,10-11H2,1H3,(H,22,26)(H,21,24,27)/f/h21-22H
InChI_3D	1S/C20H17N5O3/c1-12-6-8-13(9-7-12)20-25-23-17(28-20)11-10-16(26)22-24-18-14-4-2-3-5-15(14)21-19(18)27/h2-9H,10-11H2,1H3,(H,22,26)(H,21,24,27)
AuxInfo	1/1/N:18,1,2,5,8,6,7,3,4,20,19,11,9,10,12,17,14,15,16,13,24,25,22,23,21,27,26,28/E:(6,7)(8,9)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s2;s3d4;d5;s6d7;d8s10;s9;;s10;s15;;s11;s14;s17s19;d13;d14s21;w15;s12s16;s17s23;d16;d17;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s20;s20;s24;s25;/rC:;0,1.0058,0;.6788,-8.2478,0;-1.0463,-8.0633,0;.868,-.4978,0;.5719,-9.2473,0;-1.1533,-9.0628,0;.868,1.5138,0;-.1308,-7.6609,0;1.736,-.0012,0;-.3447,-9.6599,0;1.736,1.0058,0;-.0244,-6.6666,0;.6351,-5.1871,0;2.6938,-.3125,0;3.2858,.5023,0;2.6426,-2.9578,0;-.4511,-10.6542,0;1.3042,-4.444,0;1.9734,-3.7009,0;-.7668,-5.9942,0;-.3591,-5.0795,0;3.0028,-1.2636,0;2.6938,1.3169,0;2.3336,-2.0067,0;4.2858,.5024,0;3.6207,-3.1657,0;.846,-6.165,0;-.4327,-.2506,0;-.4337,1.2545,0;1.1357,-8.0447,0;-1.4499,-7.768,0;.8677,-.9978,0;.9767,-9.5408,0;-1.611,-9.2639,0;.868,2.0138,0;.0461,-10.7074,0;-.9482,-10.601,0;-.5043,-11.1514,0;.9327,-4.1094,0;1.6758,-4.7786,0;2.345,-4.0355,0;1.6019,-3.3663,0;2.8483,1.7924,0;1.8445,-1.9027,0;
Duplicates	CHEMBL5190099_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190099_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190099_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190099_t0.sdf