CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190343 (2532549)

Formula C₂₀H₁₃NO₃

MW 315.33

InChIKey FGCSKRKOSIKUGT-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.27

logP 4.86

PSA 63.33

MR 91.8403

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.93074

PM7_Total_Energy_ev -3701.41424

PM7_Electronic_Energy_ev -25594.40045

PM7_Dipole_Debye 5.43328

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.008

PM7_LUMO_Energy_ev -1.733

PM7_COSMO_Area_square_ang 331.19

PM7_COSMO_Volue_cubic_ang 362.45

PM7_Electron_Affinity_ev 1.733

PM7_Ionization_Energy_ev 9.008

PM7_Energy_Gap_ev 7.275

PM7_Global_Hardness_ev 3.6375

PM7_Global_Softness_ev 0.27491408934707906

PM7_Chemical_Potential_ev -5.3705

PM7_Electronigativity_ev 5.3705

PM7_Back_Donation_Energy_ev -0.909375

PM7_Electrophilicity_ev 3.96457323024055

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

SMILES c1ccc(cc1)c2ccc(cc2)c3c4cc(ccc4no3)C(=O)O

Canonical_SMILES OC(=O)c1ccc2c(c1)c(on2)c1ccc(cc1)c1ccccc1

InChI 1/C20H13NO3/c22-20(23)16-10-11-18-17(12-16)19(24-21-18)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-12H,(H,22,23)/f/h22H

InChI_3D 1S/C20H13NO3/c22-20(23)16-10-11-18-17(12-16)19(24-21-18)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-12H,(H,22,23)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17,13,18,19,20,21,22,24,23/E:(2,3)(4,5)(6,7)(8,9)(22,23)/F:1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17,13,18,19,20,21,24,22,23/E:(2,3)(4,5)(6,7)(8,9)/rA:37nCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d10;;s12;d4s5;s6d7s14;s8d9;s10d12;s11s13;d13s16;s17;d18;d20;s19s21;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s24;/rC:4.5536,-6.039,0;3.5749,-5.8338,0;5.225,-5.2978,0;3.2644,-4.8777,0;4.9145,-4.3418,0;2.645,-2.9706,0;4.2951,-2.4346,0;2.3344,-2.0145,0;3.9846,-1.4786,0;0,1.0058,0;.868,1.5138,0;.868,-.4978,0;1.736,-.0012,0;3.9326,-4.1269,0;3.6237,-3.1758,0;3.0027,-1.2637,0;;1.736,1.0058,0;2.6938,-.3126,0;-.8653,-.5013,0;2.6939,1.3169,0;-1.732,-.0025,0;3.2858,.5021,0;-.8639,-1.5013,0;4.7081,-6.5145,0;3.2408,-6.2058,0;5.7139,-5.4025,0;2.775,-4.7751,0;5.2502,-3.9712,0;2.3109,-3.3426,0;4.784,-2.5394,0;1.8451,-1.912,0;4.3203,-1.1081,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;-1.2965,-1.7519,0;

Duplicates CHEMBL5190343

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190343.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190343.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190343.sdf

Formula	C₂₀H₁₃NO₃
MW	315.33
InChIKey	FGCSKRKOSIKUGT-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.27
logP	4.86
PSA	63.33
MR	91.8403
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.93074
PM7_Total_Energy_ev	-3701.41424
PM7_Electronic_Energy_ev	-25594.40045
PM7_Dipole_Debye	5.43328
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.008
PM7_LUMO_Energy_ev	-1.733
PM7_COSMO_Area_square_ang	331.19
PM7_COSMO_Volue_cubic_ang	362.45
PM7_Electron_Affinity_ev	1.733
PM7_Ionization_Energy_ev	9.008
PM7_Energy_Gap_ev	7.275
PM7_Global_Hardness_ev	3.6375
PM7_Global_Softness_ev	0.27491408934707906
PM7_Chemical_Potential_ev	-5.3705
PM7_Electronigativity_ev	5.3705
PM7_Back_Donation_Energy_ev	-0.909375
PM7_Electrophilicity_ev	3.96457323024055
OPENEYE_Name	3-(4-phenylphenyl)-2,1-benzoxazole-5-carboxylic acid
SMILES	c1ccc(cc1)c2ccc(cc2)c3c4cc(ccc4no3)C(=O)O
Canonical_SMILES	OC(=O)c1ccc2c(c1)c(on2)c1ccc(cc1)c1ccccc1
InChI	1/C20H13NO3/c22-20(23)16-10-11-18-17(12-16)19(24-21-18)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-12H,(H,22,23)/f/h22H
InChI_3D	1S/C20H13NO3/c22-20(23)16-10-11-18-17(12-16)19(24-21-18)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-12H,(H,22,23)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17,13,18,19,20,21,22,24,23/E:(2,3)(4,5)(6,7)(8,9)(22,23)/F:1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17,13,18,19,20,21,24,22,23/E:(2,3)(4,5)(6,7)(8,9)/rA:37nCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d10;;s12;d4s5;s6d7s14;s8d9;s10d12;s11s13;d13s16;s17;d18;d20;s19s21;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s24;/rC:4.5536,-6.039,0;3.5749,-5.8338,0;5.225,-5.2978,0;3.2644,-4.8777,0;4.9145,-4.3418,0;2.645,-2.9706,0;4.2951,-2.4346,0;2.3344,-2.0145,0;3.9846,-1.4786,0;0,1.0058,0;.868,1.5138,0;.868,-.4978,0;1.736,-.0012,0;3.9326,-4.1269,0;3.6237,-3.1758,0;3.0027,-1.2637,0;;1.736,1.0058,0;2.6938,-.3126,0;-.8653,-.5013,0;2.6939,1.3169,0;-1.732,-.0025,0;3.2858,.5021,0;-.8639,-1.5013,0;4.7081,-6.5145,0;3.2408,-6.2058,0;5.7139,-5.4025,0;2.775,-4.7751,0;5.2502,-3.9712,0;2.3109,-3.3426,0;4.784,-2.5394,0;1.8451,-1.912,0;4.3203,-1.1081,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;-1.2965,-1.7519,0;
Duplicates	CHEMBL5190343
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190343.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190343.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190343.sdf