CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197626 (2540505)

Formula C₂₀H₁₈N₂O₄

MW 350.37

InChIKey YNMPTQWELNNZCW-GWZBNUJDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.16

logP 4.3947

PSA 92.43

MR 97.831

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.14382

PM7_Total_Energy_ev -4251.46638

PM7_Electronic_Energy_ev -30970.27601

PM7_Dipole_Debye 7.91859

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.88

PM7_LUMO_Energy_ev -1.632

PM7_COSMO_Area_square_ang 365.17

PM7_COSMO_Volue_cubic_ang 402.93

PM7_Electron_Affinity_ev 1.632

PM7_Ionization_Energy_ev 8.88

PM7_Energy_Gap_ev 7.248

PM7_Global_Hardness_ev 3.624

PM7_Global_Softness_ev 0.27593818984547464

PM7_Chemical_Potential_ev -5.256

PM7_Electronigativity_ev 5.256

PM7_Back_Donation_Energy_ev -0.906

PM7_Electrophilicity_ev 3.811470198675497

OPENEYE_Name 3-[4-(cyclopentanecarbonylamino)phenyl]-2,1-benzoxazole-5-carboxylic acid

SMILES c1cc(ccc1c2c3cc(ccc3no2)C(=O)O)NC(=O)C4CCCC4

Canonical_SMILES O=C(C1CCCC1)Nc1ccc(cc1)c1onc2c1cc(cc2)C(=O)O

InChI 1/C20H18N2O4/c23-19(13-3-1-2-4-13)21-15-8-5-12(6-9-15)18-16-11-14(20(24)25)7-10-17(16)22-26-18/h5-11,13H,1-4H2,(H,21,23)(H,24,25)/f/h21,24H

InChI_3D 1S/C20H18N2O4/c23-19(13-3-1-2-4-13)21-15-8-5-12(6-9-15)18-16-11-14(20(24)25)7-10-17(16)22-26-18/h5-11,13H,1-4H2,(H,21,23)(H,24,25)

AuxInfo 1/1/N:16,17,18,19,1,2,3,5,6,4,7,9,20,10,12,8,11,13,15,14,22,21,24,23,26,25/E:(1,2)(3,4)(5,6)(8,9)(24,25)/F:16,17,18,19,1,2,3,5,6,4,7,9,20,10,12,8,11,13,15,14,22,21,24,26,23,25/E:(1,2)(3,4)(5,6)(8,9)/rA:44nCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s7;s1d2;s3d7;s4s8;s5d6;d8s9;s10;;;s16;s16;s17;s15s18s19;d11;s12s15;d14;d15;s13s21;s14;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;s26;/rC:3.9814,-1.4689,0;2.3313,-2.0048,0;0,1.0058,0;.868,1.5138,0;4.292,-2.4249,0;2.6418,-2.9609,0;.868,-.4978,0;1.736,-.0012,0;3.0027,-1.2637,0;;1.736,1.0058,0;3.6237,-3.1758,0;2.6938,-.3126,0;-.8653,-.5013,0;4.9107,-4.3349,0;7.0336,-6.3355,0;6.5341,-7.2037,0;6.3641,-5.5908,0;5.5517,-6.9945,0;5.4513,-5.9993,0;2.6939,1.3169,0;3.9326,-4.1269,0;-1.732,-.0025,0;5.5799,-3.5918,0;3.2858,.5021,0;-.8639,-1.5013,0;4.3155,-1.0969,0;1.8424,-1.9001,0;-.4337,1.2545,0;.868,2.0138,0;4.7813,-2.5275,0;2.3061,-3.3314,0;.8677,-.9978,0;7.4383,-6.6291,0;7.3682,-5.964,0;6.3797,-7.6793,0;6.9911,-7.4067,0;6.7686,-5.2969,0;6.1137,-5.1581,0;5.0517,-6.9931,0;5.4986,-7.4917,0;4.962,-6.1022,0;3.598,-4.4984,0;-1.2965,-1.7519,0;

Duplicates CHEMBL5197626

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197626.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197626.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197626.sdf

Formula	C₂₀H₁₈N₂O₄
MW	350.37
InChIKey	YNMPTQWELNNZCW-GWZBNUJDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.16
logP	4.3947
PSA	92.43
MR	97.831
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.14382
PM7_Total_Energy_ev	-4251.46638
PM7_Electronic_Energy_ev	-30970.27601
PM7_Dipole_Debye	7.91859
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.88
PM7_LUMO_Energy_ev	-1.632
PM7_COSMO_Area_square_ang	365.17
PM7_COSMO_Volue_cubic_ang	402.93
PM7_Electron_Affinity_ev	1.632
PM7_Ionization_Energy_ev	8.88
PM7_Energy_Gap_ev	7.248
PM7_Global_Hardness_ev	3.624
PM7_Global_Softness_ev	0.27593818984547464
PM7_Chemical_Potential_ev	-5.256
PM7_Electronigativity_ev	5.256
PM7_Back_Donation_Energy_ev	-0.906
PM7_Electrophilicity_ev	3.811470198675497
OPENEYE_Name	3-[4-(cyclopentanecarbonylamino)phenyl]-2,1-benzoxazole-5-carboxylic acid
SMILES	c1cc(ccc1c2c3cc(ccc3no2)C(=O)O)NC(=O)C4CCCC4
Canonical_SMILES	O=C(C1CCCC1)Nc1ccc(cc1)c1onc2c1cc(cc2)C(=O)O
InChI	1/C20H18N2O4/c23-19(13-3-1-2-4-13)21-15-8-5-12(6-9-15)18-16-11-14(20(24)25)7-10-17(16)22-26-18/h5-11,13H,1-4H2,(H,21,23)(H,24,25)/f/h21,24H
InChI_3D	1S/C20H18N2O4/c23-19(13-3-1-2-4-13)21-15-8-5-12(6-9-15)18-16-11-14(20(24)25)7-10-17(16)22-26-18/h5-11,13H,1-4H2,(H,21,23)(H,24,25)
AuxInfo	1/1/N:16,17,18,19,1,2,3,5,6,4,7,9,20,10,12,8,11,13,15,14,22,21,24,23,26,25/E:(1,2)(3,4)(5,6)(8,9)(24,25)/F:16,17,18,19,1,2,3,5,6,4,7,9,20,10,12,8,11,13,15,14,22,21,24,26,23,25/E:(1,2)(3,4)(5,6)(8,9)/rA:44nCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s7;s1d2;s3d7;s4s8;s5d6;d8s9;s10;;;s16;s16;s17;s15s18s19;d11;s12s15;d14;d15;s13s21;s14;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;s26;/rC:3.9814,-1.4689,0;2.3313,-2.0048,0;0,1.0058,0;.868,1.5138,0;4.292,-2.4249,0;2.6418,-2.9609,0;.868,-.4978,0;1.736,-.0012,0;3.0027,-1.2637,0;;1.736,1.0058,0;3.6237,-3.1758,0;2.6938,-.3126,0;-.8653,-.5013,0;4.9107,-4.3349,0;7.0336,-6.3355,0;6.5341,-7.2037,0;6.3641,-5.5908,0;5.5517,-6.9945,0;5.4513,-5.9993,0;2.6939,1.3169,0;3.9326,-4.1269,0;-1.732,-.0025,0;5.5799,-3.5918,0;3.2858,.5021,0;-.8639,-1.5013,0;4.3155,-1.0969,0;1.8424,-1.9001,0;-.4337,1.2545,0;.868,2.0138,0;4.7813,-2.5275,0;2.3061,-3.3314,0;.8677,-.9978,0;7.4383,-6.6291,0;7.3682,-5.964,0;6.3797,-7.6793,0;6.9911,-7.4067,0;6.7686,-5.2969,0;6.1137,-5.1581,0;5.0517,-6.9931,0;5.4986,-7.4917,0;4.962,-6.1022,0;3.598,-4.4984,0;-1.2965,-1.7519,0;
Duplicates	CHEMBL5197626
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197626.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197626.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197626.sdf