CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196483 (2539273)

Formula C₂₀H₁₃NO₄

MW 331.33

InChIKey GOTSMUCYFCYJOF-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 -17.11537

PM7_Total_Energy_ev -3996.23396

PM7_Electronic_Energy_ev -29164.65253

PM7_Dipole_Debye 4.05905

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.08

PM7_LUMO_Energy_ev -1.779

PM7_COSMO_Area_square_ang 328.37

PM7_COSMO_Volue_cubic_ang 383.37

PM7_Electron_Affinity_ev 1.779

PM7_Ionization_Energy_ev 9.08

PM7_Energy_Gap_ev 7.301

PM7_Global_Hardness_ev 3.6505

PM7_Global_Softness_ev 0.27393507738665934

PM7_Chemical_Potential_ev -5.4295

PM7_Electronigativity_ev 5.4295

PM7_Back_Donation_Energy_ev -0.912625

PM7_Electrophilicity_ev 4.0377304821257365

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

SMILES c1ccc(cc1)Oc2cccc(c2)c3c4cc(ccc4no3)C(=O)O

Canonical_SMILES OC(=O)c1ccc2c(c1)c(on2)c1cccc(c1)Oc1ccccc1

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

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

AuxInfo 1/1/N:1,2,3,4,5,8,9,10,6,7,12,11,14,15,17,18,13,16,19,20,21,22,24,25,23/E:(2,3)(6,7)(22,23)/F:1,2,3,4,5,8,9,10,6,7,12,11,14,15,17,18,13,16,19,20,21,24,22,25,23/E:(2,3)(6,7)/rA:38nCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHH/rB:d1;s1;;d4;;d6;s2;d3;s4;;;s11;s5d12;s6d11;s7s13;d8s9;d10s12;d13s14;s15;d16;d20;s19s21;s20;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s24;/rC:7.7988,.1523,0;6.8215,.3646,0;8.109,-.7984,0;2.6393,-2.9602,0;2.3345,-2.0078,0;0,1.0058,0;.868,1.5138,0;6.1477,-.3814,0;7.4353,-1.5444,0;3.6222,-3.1708,0;.868,-.4978,0;3.9856,-1.4742,0;1.736,-.0012,0;3.0027,-1.2637,0;;1.736,1.0058,0;6.4512,-1.3396,0;4.3003,-2.4288,0;2.6938,-.3126,0;-.8653,-.5013,0;2.6939,1.3169,0;-1.732,-.0025,0;3.2858,.5021,0;-.8639,-1.5013,0;5.2782,-2.6383,0;8.1339,.5233,0;6.6685,.8406,0;8.5981,-.9024,0;2.3036,-3.3308,0;1.8456,-1.903,0;-.4337,1.2545,0;.868,2.0138,0;5.6591,-.2752,0;7.5904,-2.0197,0;3.7746,-3.647,0;.8677,-.9978,0;4.3197,-1.1022,0;-1.2965,-1.7519,0;

Duplicates CHEMBL5196483

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196483.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196483.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196483.sdf

Formula	C₂₀H₁₃NO₄
MW	331.33
InChIKey	GOTSMUCYFCYJOF-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	-17.11537
PM7_Total_Energy_ev	-3996.23396
PM7_Electronic_Energy_ev	-29164.65253
PM7_Dipole_Debye	4.05905
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.08
PM7_LUMO_Energy_ev	-1.779
PM7_COSMO_Area_square_ang	328.37
PM7_COSMO_Volue_cubic_ang	383.37
PM7_Electron_Affinity_ev	1.779
PM7_Ionization_Energy_ev	9.08
PM7_Energy_Gap_ev	7.301
PM7_Global_Hardness_ev	3.6505
PM7_Global_Softness_ev	0.27393507738665934
PM7_Chemical_Potential_ev	-5.4295
PM7_Electronigativity_ev	5.4295
PM7_Back_Donation_Energy_ev	-0.912625
PM7_Electrophilicity_ev	4.0377304821257365
OPENEYE_Name	3-(3-phenoxyphenyl)-2,1-benzoxazole-5-carboxylic acid
SMILES	c1ccc(cc1)Oc2cccc(c2)c3c4cc(ccc4no3)C(=O)O
Canonical_SMILES	OC(=O)c1ccc2c(c1)c(on2)c1cccc(c1)Oc1ccccc1
InChI	1/C20H13NO4/c22-20(23)14-9-10-18-17(12-14)19(25-21-18)13-5-4-8-16(11-13)24-15-6-2-1-3-7-15/h1-12H,(H,22,23)/f/h22H
InChI_3D	1S/C20H13NO4/c22-20(23)14-9-10-18-17(12-14)19(25-21-18)13-5-4-8-16(11-13)24-15-6-2-1-3-7-15/h1-12H,(H,22,23)
AuxInfo	1/1/N:1,2,3,4,5,8,9,10,6,7,12,11,14,15,17,18,13,16,19,20,21,22,24,25,23/E:(2,3)(6,7)(22,23)/F:1,2,3,4,5,8,9,10,6,7,12,11,14,15,17,18,13,16,19,20,21,24,22,25,23/E:(2,3)(6,7)/rA:38nCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHH/rB:d1;s1;;d4;;d6;s2;d3;s4;;;s11;s5d12;s6d11;s7s13;d8s9;d10s12;d13s14;s15;d16;d20;s19s21;s20;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s24;/rC:7.7988,.1523,0;6.8215,.3646,0;8.109,-.7984,0;2.6393,-2.9602,0;2.3345,-2.0078,0;0,1.0058,0;.868,1.5138,0;6.1477,-.3814,0;7.4353,-1.5444,0;3.6222,-3.1708,0;.868,-.4978,0;3.9856,-1.4742,0;1.736,-.0012,0;3.0027,-1.2637,0;;1.736,1.0058,0;6.4512,-1.3396,0;4.3003,-2.4288,0;2.6938,-.3126,0;-.8653,-.5013,0;2.6939,1.3169,0;-1.732,-.0025,0;3.2858,.5021,0;-.8639,-1.5013,0;5.2782,-2.6383,0;8.1339,.5233,0;6.6685,.8406,0;8.5981,-.9024,0;2.3036,-3.3308,0;1.8456,-1.903,0;-.4337,1.2545,0;.868,2.0138,0;5.6591,-.2752,0;7.5904,-2.0197,0;3.7746,-3.647,0;.8677,-.9978,0;4.3197,-1.1022,0;-1.2965,-1.7519,0;
Duplicates	CHEMBL5196483
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196483.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196483.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196483.sdf