CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188320 (2530291)

Formula C₁₈H₁₄N₂O₄

MW 322.32

InChIKey BLBCBVKPMLXTDM-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.87

logP 3.3848

PSA 83.64

MR 91.2463

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.55151

PM7_Total_Energy_ev -3951.35016

PM7_Electronic_Energy_ev -27442.39502

PM7_Dipole_Debye 8.28602

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.836

PM7_LUMO_Energy_ev -1.623

PM7_COSMO_Area_square_ang 328.2

PM7_COSMO_Volue_cubic_ang 360.06

PM7_Electron_Affinity_ev 1.623

PM7_Ionization_Energy_ev 8.836

PM7_Energy_Gap_ev 7.213

PM7_Global_Hardness_ev 3.6065

PM7_Global_Softness_ev 0.2772771384999307

PM7_Chemical_Potential_ev -5.2295

PM7_Electronigativity_ev 5.2295

PM7_Back_Donation_Energy_ev -0.901625

PM7_Electrophilicity_ev 3.791441875779842

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

SMILES c1cc(ccc1c2c3cc(ccc3no2)C(=O)O)N4C(=O)CCC4

Canonical_SMILES O=C1CCCN1c1ccc(cc1)c1onc2c1cc(cc2)C(=O)O

InChI 1/C18H14N2O4/c21-16-2-1-9-20(16)13-6-3-11(4-7-13)17-14-10-12(18(22)23)5-8-15(14)19-24-17/h3-8,10H,1-2,9H2,(H,22,23)/f/h22H

InChI_3D 1S/C18H14N2O4/c21-16-2-1-9-20(16)13-6-3-11(4-7-13)17-14-10-12(18(22)23)5-8-15(14)19-24-17/h3-8,10H,1-2,9H2,(H,22,23)

AuxInfo 1/1/N:17,16,1,2,3,5,6,4,18,7,9,10,12,8,11,14,13,15,19,20,21,22,24,23/E:(3,4)(6,7)(22,23)/F:17,16,1,2,3,5,6,4,18,7,9,10,12,8,11,14,13,15,19,20,21,24,22,23/E:(3,4)(6,7)/rA:38nCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s7;s1d2;s3d7;s4s8;s5d6;d8s9;;s10;s14;s16;s17;d11;s12s14s18;d14;d15;s13s19;s15;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s24;/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;3.346,-4.9373,0;-.8653,-.5013,0;3.9303,-5.7487,0;4.8833,-5.4408,0;4.8874,-4.4393,0;2.6939,1.3169,0;3.9326,-4.1269,0;2.346,-4.936,0;-1.732,-.0025,0;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;4.1325,-6.206,0;3.4965,-5.9973,0;5.3807,-5.3902,0;4.9861,-5.9301,0;4.9927,-3.9505,0;5.3845,-4.4932,0;-1.2965,-1.7519,0;

Duplicates CHEMBL5188320

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188320.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188320.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188320.sdf

Formula	C₁₈H₁₄N₂O₄
MW	322.32
InChIKey	BLBCBVKPMLXTDM-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.87
logP	3.3848
PSA	83.64
MR	91.2463
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.55151
PM7_Total_Energy_ev	-3951.35016
PM7_Electronic_Energy_ev	-27442.39502
PM7_Dipole_Debye	8.28602
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.836
PM7_LUMO_Energy_ev	-1.623
PM7_COSMO_Area_square_ang	328.2
PM7_COSMO_Volue_cubic_ang	360.06
PM7_Electron_Affinity_ev	1.623
PM7_Ionization_Energy_ev	8.836
PM7_Energy_Gap_ev	7.213
PM7_Global_Hardness_ev	3.6065
PM7_Global_Softness_ev	0.2772771384999307
PM7_Chemical_Potential_ev	-5.2295
PM7_Electronigativity_ev	5.2295
PM7_Back_Donation_Energy_ev	-0.901625
PM7_Electrophilicity_ev	3.791441875779842
OPENEYE_Name	3-[4-(2-oxopyrrolidin-1-yl)phenyl]-2,1-benzoxazole-5-carboxylic acid
SMILES	c1cc(ccc1c2c3cc(ccc3no2)C(=O)O)N4C(=O)CCC4
Canonical_SMILES	O=C1CCCN1c1ccc(cc1)c1onc2c1cc(cc2)C(=O)O
InChI	1/C18H14N2O4/c21-16-2-1-9-20(16)13-6-3-11(4-7-13)17-14-10-12(18(22)23)5-8-15(14)19-24-17/h3-8,10H,1-2,9H2,(H,22,23)/f/h22H
InChI_3D	1S/C18H14N2O4/c21-16-2-1-9-20(16)13-6-3-11(4-7-13)17-14-10-12(18(22)23)5-8-15(14)19-24-17/h3-8,10H,1-2,9H2,(H,22,23)
AuxInfo	1/1/N:17,16,1,2,3,5,6,4,18,7,9,10,12,8,11,14,13,15,19,20,21,22,24,23/E:(3,4)(6,7)(22,23)/F:17,16,1,2,3,5,6,4,18,7,9,10,12,8,11,14,13,15,19,20,21,24,22,23/E:(3,4)(6,7)/rA:38nCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s7;s1d2;s3d7;s4s8;s5d6;d8s9;;s10;s14;s16;s17;d11;s12s14s18;d14;d15;s13s19;s15;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s24;/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;3.346,-4.9373,0;-.8653,-.5013,0;3.9303,-5.7487,0;4.8833,-5.4408,0;4.8874,-4.4393,0;2.6939,1.3169,0;3.9326,-4.1269,0;2.346,-4.936,0;-1.732,-.0025,0;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;4.1325,-6.206,0;3.4965,-5.9973,0;5.3807,-5.3902,0;4.9861,-5.9301,0;4.9927,-3.9505,0;5.3845,-4.4932,0;-1.2965,-1.7519,0;
Duplicates	CHEMBL5188320
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188320.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188320.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188320.sdf