CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186754 (2528628)

Formula C₂₀H₁₄N₂O₂

MW 314.34

InChIKey ZVPVVCXXMTVOMH-PKSOQXRJNA-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 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.67

logP 4.8201

PSA 55.13

MR 93.6592

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.28421

PM7_Total_Energy_ev -3605.96465

PM7_Electronic_Energy_ev -25332.50861

PM7_Dipole_Debye 2.14304

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.946

PM7_LUMO_Energy_ev -1.383

PM7_COSMO_Area_square_ang 336.93

PM7_COSMO_Volue_cubic_ang 364.91

PM7_Electron_Affinity_ev 1.383

PM7_Ionization_Energy_ev 8.946

PM7_Energy_Gap_ev 7.563

PM7_Global_Hardness_ev 3.7815

PM7_Global_Softness_ev 0.2644453259288642

PM7_Chemical_Potential_ev -5.1645

PM7_Electronigativity_ev 5.1645

PM7_Back_Donation_Energy_ev -0.945375

PM7_Electrophilicity_ev 3.5266508330027766

OPENEYE_Name ~{N}-(3-phenylphenyl)-1,2-benzoxazole-3-carboxamide

SMILES c1ccc(cc1)c2cccc(c2)NC(=O)c3c4ccccc4on3

Canonical_SMILES O=C(c1noc2c1cccc2)Nc1cccc(c1)c1ccccc1

InChI 1/C20H14N2O2/c23-20(19-17-11-4-5-12-18(17)24-22-19)21-16-10-6-9-15(13-16)14-7-2-1-3-8-14/h1-13H,(H,21,23)/f/h21H

InChI_3D 1S/C20H14N2O2/c23-20(19-17-11-4-5-12-18(17)24-22-19)21-16-10-6-9-15(13-16)14-7-2-1-3-8-14/h1-13H,(H,21,23)

AuxInfo 1/1/N:1,3,4,2,5,6,8,9,10,11,7,12,13,15,16,17,14,18,19,20,22,21,23,24/E:(2,3)(7,8)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s2;s3;d4;d6;s6;s5;;d7;d8s9;s10d13s15;d11s13;d12s14;s14;s19;d19;s17s20;d20;s18s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;/rC:8.526,-4.2239,0;;7.8579,-4.968,0;8.2212,-3.2714,0;0,1.0058,0;3.9323,-4.1296,0;.868,-.4979,0;6.875,-4.7575,0;7.2383,-3.061,0;4.911,-4.3347,0;3.6217,-3.1736,0;.868,1.5137,0;5.2718,-2.6375,0;1.736,-.0013,0;6.5602,-3.8029,0;5.5824,-3.5935,0;4.2899,-2.4227,0;1.736,1.0058,0;2.6938,-.3126,0;3.0028,-1.2637,0;3.2858,.5022,0;3.9809,-1.4716,0;2.3336,-2.0068,0;2.6938,1.3168,0;9.015,-4.3286,0;-.4327,-.2506,0;8.0124,-5.4435,0;8.5569,-2.9008,0;-.4337,1.2545,0;3.5982,-4.5017,0;.8677,-.9979,0;6.541,-5.1296,0;7.0859,-2.5847,0;5.0655,-4.8103,0;3.1323,-3.0711,0;.868,2.0137,0;5.6075,-2.267,0;4.3155,-1.1001,0;

Duplicates CHEMBL5186754

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186754.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186754.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186754.sdf

Formula	C₂₀H₁₄N₂O₂
MW	314.34
InChIKey	ZVPVVCXXMTVOMH-PKSOQXRJNA-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	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.67
logP	4.8201
PSA	55.13
MR	93.6592
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.28421
PM7_Total_Energy_ev	-3605.96465
PM7_Electronic_Energy_ev	-25332.50861
PM7_Dipole_Debye	2.14304
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.946
PM7_LUMO_Energy_ev	-1.383
PM7_COSMO_Area_square_ang	336.93
PM7_COSMO_Volue_cubic_ang	364.91
PM7_Electron_Affinity_ev	1.383
PM7_Ionization_Energy_ev	8.946
PM7_Energy_Gap_ev	7.563
PM7_Global_Hardness_ev	3.7815
PM7_Global_Softness_ev	0.2644453259288642
PM7_Chemical_Potential_ev	-5.1645
PM7_Electronigativity_ev	5.1645
PM7_Back_Donation_Energy_ev	-0.945375
PM7_Electrophilicity_ev	3.5266508330027766
OPENEYE_Name	~{N}-(3-phenylphenyl)-1,2-benzoxazole-3-carboxamide
SMILES	c1ccc(cc1)c2cccc(c2)NC(=O)c3c4ccccc4on3
Canonical_SMILES	O=C(c1noc2c1cccc2)Nc1cccc(c1)c1ccccc1
InChI	1/C20H14N2O2/c23-20(19-17-11-4-5-12-18(17)24-22-19)21-16-10-6-9-15(13-16)14-7-2-1-3-8-14/h1-13H,(H,21,23)/f/h21H
InChI_3D	1S/C20H14N2O2/c23-20(19-17-11-4-5-12-18(17)24-22-19)21-16-10-6-9-15(13-16)14-7-2-1-3-8-14/h1-13H,(H,21,23)
AuxInfo	1/1/N:1,3,4,2,5,6,8,9,10,11,7,12,13,15,16,17,14,18,19,20,22,21,23,24/E:(2,3)(7,8)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s2;s3;d4;d6;s6;s5;;d7;d8s9;s10d13s15;d11s13;d12s14;s14;s19;d19;s17s20;d20;s18s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;/rC:8.526,-4.2239,0;;7.8579,-4.968,0;8.2212,-3.2714,0;0,1.0058,0;3.9323,-4.1296,0;.868,-.4979,0;6.875,-4.7575,0;7.2383,-3.061,0;4.911,-4.3347,0;3.6217,-3.1736,0;.868,1.5137,0;5.2718,-2.6375,0;1.736,-.0013,0;6.5602,-3.8029,0;5.5824,-3.5935,0;4.2899,-2.4227,0;1.736,1.0058,0;2.6938,-.3126,0;3.0028,-1.2637,0;3.2858,.5022,0;3.9809,-1.4716,0;2.3336,-2.0068,0;2.6938,1.3168,0;9.015,-4.3286,0;-.4327,-.2506,0;8.0124,-5.4435,0;8.5569,-2.9008,0;-.4337,1.2545,0;3.5982,-4.5017,0;.8677,-.9979,0;6.541,-5.1296,0;7.0859,-2.5847,0;5.0655,-4.8103,0;3.1323,-3.0711,0;.868,2.0137,0;5.6075,-2.267,0;4.3155,-1.1001,0;
Duplicates	CHEMBL5186754
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186754.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186754.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186754.sdf