CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185725 (2527522)

Formula C₂₀H₁₃NO₄

MW 331.33

InChIKey QDUSLGQAINYUBF-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.9

logP 4.9853

PSA 72.56

MR 92.9203

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.77592

PM7_Total_Energy_ev -3996.28519

PM7_Electronic_Energy_ev -27977.83868

PM7_Dipole_Debye 5.20912

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.009

PM7_LUMO_Energy_ev -1.734

PM7_COSMO_Area_square_ang 341.48

PM7_COSMO_Volue_cubic_ang 375.6

PM7_Electron_Affinity_ev 1.734

PM7_Ionization_Energy_ev 9.009

PM7_Energy_Gap_ev 7.275

PM7_Global_Hardness_ev 3.6375

PM7_Global_Softness_ev 0.27491408934707906

PM7_Chemical_Potential_ev -5.3715

PM7_Electronigativity_ev 5.3715

PM7_Back_Donation_Energy_ev -0.909375

PM7_Electrophilicity_ev 3.966049793814433

OPENEYE_Name 3-(4-phenoxyphenyl)-2,1-benzoxazole-5-carboxylic acid

SMILES c1ccc(cc1)Oc2ccc(cc2)c3c4cc(ccc4no3)C(=O)O

Canonical_SMILES OC(=O)c1ccc2c(c1)c(on2)c1ccc(cc1)Oc1ccccc1

InChI 1/C20H13NO4/c22-20(23)14-8-11-18-17(12-14)19(25-21-18)13-6-9-16(10-7-13)24-15-4-2-1-3-5-15/h1-12H,(H,22,23)/f/h22H

InChI_3D 1S/C20H13NO4/c22-20(23)14-8-11-18-17(12-14)19(25-21-18)13-6-9-16(10-7-13)24-15-4-2-1-3-5-15/h1-12H,(H,22,23)

AuxInfo 1/1/N:1,2,3,8,9,4,5,6,10,11,7,12,14,15,17,18,13,16,19,20,21,22,24,25,23/E:(2,3)(4,5)(6,7)(9,10)(22,23)/F:1,2,3,8,9,4,5,6,10,11,7,12,14,15,17,18,13,16,19,20,21,24,22,25,23/E:(2,3)(4,5)(6,7)(9,10)/rA:38nCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHH/rB:d1;s1;;;;d6;s2;d3;d4;s5;;s12;s4d5;s6d12;s7s13;d8s9;s10d11;d13s14;s15;d16;d20;s19s21;s20;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s24;/rC:1.4161,-6.9211,0;1.1044,-5.9709,0;2.3936,-7.132,0;3.9814,-1.4689,0;2.3313,-2.0048,0;0,1.0058,0;.868,1.5138,0;1.7771,-5.2239,0;3.0663,-6.385,0;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;2.7615,-5.4272,0;3.6237,-3.1758,0;2.6938,-.3126,0;-.8653,-.5013,0;2.6939,1.3169,0;-1.732,-.0025,0;3.2858,.5021,0;-.8639,-1.5013,0;3.9326,-4.1269,0;1.0814,-7.2926,0;.6152,-5.8675,0;2.5474,-7.6077,0;4.3155,-1.0969,0;1.8424,-1.9001,0;-.4337,1.2545,0;.868,2.0138,0;1.6212,-4.7488,0;3.5551,-6.4905,0;4.7813,-2.5275,0;2.3061,-3.3314,0;.8677,-.9978,0;-1.2965,-1.7519,0;

Duplicates CHEMBL5185725

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185725.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185725.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185725.sdf

Formula	C₂₀H₁₃NO₄
MW	331.33
InChIKey	QDUSLGQAINYUBF-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.9
logP	4.9853
PSA	72.56
MR	92.9203
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.77592
PM7_Total_Energy_ev	-3996.28519
PM7_Electronic_Energy_ev	-27977.83868
PM7_Dipole_Debye	5.20912
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.009
PM7_LUMO_Energy_ev	-1.734
PM7_COSMO_Area_square_ang	341.48
PM7_COSMO_Volue_cubic_ang	375.6
PM7_Electron_Affinity_ev	1.734
PM7_Ionization_Energy_ev	9.009
PM7_Energy_Gap_ev	7.275
PM7_Global_Hardness_ev	3.6375
PM7_Global_Softness_ev	0.27491408934707906
PM7_Chemical_Potential_ev	-5.3715
PM7_Electronigativity_ev	5.3715
PM7_Back_Donation_Energy_ev	-0.909375
PM7_Electrophilicity_ev	3.966049793814433
OPENEYE_Name	3-(4-phenoxyphenyl)-2,1-benzoxazole-5-carboxylic acid
SMILES	c1ccc(cc1)Oc2ccc(cc2)c3c4cc(ccc4no3)C(=O)O
Canonical_SMILES	OC(=O)c1ccc2c(c1)c(on2)c1ccc(cc1)Oc1ccccc1
InChI	1/C20H13NO4/c22-20(23)14-8-11-18-17(12-14)19(25-21-18)13-6-9-16(10-7-13)24-15-4-2-1-3-5-15/h1-12H,(H,22,23)/f/h22H
InChI_3D	1S/C20H13NO4/c22-20(23)14-8-11-18-17(12-14)19(25-21-18)13-6-9-16(10-7-13)24-15-4-2-1-3-5-15/h1-12H,(H,22,23)
AuxInfo	1/1/N:1,2,3,8,9,4,5,6,10,11,7,12,14,15,17,18,13,16,19,20,21,22,24,25,23/E:(2,3)(4,5)(6,7)(9,10)(22,23)/F:1,2,3,8,9,4,5,6,10,11,7,12,14,15,17,18,13,16,19,20,21,24,22,25,23/E:(2,3)(4,5)(6,7)(9,10)/rA:38nCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHH/rB:d1;s1;;;;d6;s2;d3;d4;s5;;s12;s4d5;s6d12;s7s13;d8s9;s10d11;d13s14;s15;d16;d20;s19s21;s20;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s24;/rC:1.4161,-6.9211,0;1.1044,-5.9709,0;2.3936,-7.132,0;3.9814,-1.4689,0;2.3313,-2.0048,0;0,1.0058,0;.868,1.5138,0;1.7771,-5.2239,0;3.0663,-6.385,0;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;2.7615,-5.4272,0;3.6237,-3.1758,0;2.6938,-.3126,0;-.8653,-.5013,0;2.6939,1.3169,0;-1.732,-.0025,0;3.2858,.5021,0;-.8639,-1.5013,0;3.9326,-4.1269,0;1.0814,-7.2926,0;.6152,-5.8675,0;2.5474,-7.6077,0;4.3155,-1.0969,0;1.8424,-1.9001,0;-.4337,1.2545,0;.868,2.0138,0;1.6212,-4.7488,0;3.5551,-6.4905,0;4.7813,-2.5275,0;2.3061,-3.3314,0;.8677,-.9978,0;-1.2965,-1.7519,0;
Duplicates	CHEMBL5185725
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185725.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185725.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185725.sdf