CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192165 (2534531)

Formula C₁₈H₁₂N₂O₂

MW 288.31

InChIKey UNJBAUBRUCUYNQ-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 37

Rotat_Bonds 3

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 3.86

logP 4.3063

PSA 55.13

MR 85.7292

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.55075

PM7_Total_Energy_ev -3333.3119

PM7_Electronic_Energy_ev -22434.65164

PM7_Dipole_Debye 2.2056

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.564

PM7_LUMO_Energy_ev -1.42

PM7_COSMO_Area_square_ang 304.23

PM7_COSMO_Volue_cubic_ang 327.51

PM7_Electron_Affinity_ev 1.42

PM7_Ionization_Energy_ev 8.564

PM7_Energy_Gap_ev 7.144

PM7_Global_Hardness_ev 3.572

PM7_Global_Softness_ev 0.2799552071668533

PM7_Chemical_Potential_ev -4.992

PM7_Electronigativity_ev 4.992

PM7_Back_Donation_Energy_ev -0.893

PM7_Electrophilicity_ev 3.4882508398656213

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

SMILES c1ccc2cc(ccc2c1)NC(=O)c3c4ccccc4on3

Canonical_SMILES O=C(c1noc2c1cccc2)Nc1ccc2c(c1)cccc2

InChI 1/C18H12N2O2/c21-18(17-15-7-3-4-8-16(15)22-20-17)19-14-10-9-12-5-1-2-6-13(12)11-14/h1-11H,(H,19,21)/f/h19H

InChI_3D 1S/C18H12N2O2/c21-18(17-15-7-3-4-8-16(15)22-20-17)19-14-10-9-12-5-1-2-6-13(12)11-14/h1-11H,(H,19,21)

AuxInfo 1/1/N:1,2,3,4,5,6,7,10,8,9,11,12,13,15,14,16,17,18,20,19,21,22/F:m/rA:34nCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;d8;s4;;d5s8;d6s11s12;d7;s9d11;d10s14;s14;s17;d17;s15s18;d18;s16s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;/rC:4.5524,-6.0299,0;3.5688,-5.8205,0;;0,1.0058,0;5.22,-5.2847,0;3.2528,-4.8659,0;.868,-.4979,0;5.5826,-3.5871,0;5.2738,-2.6308,0;.868,1.5137,0;3.6148,-3.1708,0;4.9141,-4.3309,0;3.9302,-4.1228,0;1.736,-.0013,0;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;4.7075,-6.5053,0;3.2352,-6.193,0;-.4327,-.2506,0;-.4337,1.2545,0;5.709,-5.389,0;2.7638,-4.7618,0;.8677,-.9979,0;6.0716,-3.6913,0;5.6085,-2.2594,0;.868,2.0137,0;3.1255,-3.068,0;4.3155,-1.1001,0;

Duplicates CHEMBL5192165

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192165.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192165.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192165.sdf

Formula	C₁₈H₁₂N₂O₂
MW	288.31
InChIKey	UNJBAUBRUCUYNQ-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	37
Rotat_Bonds	3
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	3.86
logP	4.3063
PSA	55.13
MR	85.7292
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.55075
PM7_Total_Energy_ev	-3333.3119
PM7_Electronic_Energy_ev	-22434.65164
PM7_Dipole_Debye	2.2056
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.564
PM7_LUMO_Energy_ev	-1.42
PM7_COSMO_Area_square_ang	304.23
PM7_COSMO_Volue_cubic_ang	327.51
PM7_Electron_Affinity_ev	1.42
PM7_Ionization_Energy_ev	8.564
PM7_Energy_Gap_ev	7.144
PM7_Global_Hardness_ev	3.572
PM7_Global_Softness_ev	0.2799552071668533
PM7_Chemical_Potential_ev	-4.992
PM7_Electronigativity_ev	4.992
PM7_Back_Donation_Energy_ev	-0.893
PM7_Electrophilicity_ev	3.4882508398656213
OPENEYE_Name	~{N}-(2-naphthyl)-1,2-benzoxazole-3-carboxamide
SMILES	c1ccc2cc(ccc2c1)NC(=O)c3c4ccccc4on3
Canonical_SMILES	O=C(c1noc2c1cccc2)Nc1ccc2c(c1)cccc2
InChI	1/C18H12N2O2/c21-18(17-15-7-3-4-8-16(15)22-20-17)19-14-10-9-12-5-1-2-6-13(12)11-14/h1-11H,(H,19,21)/f/h19H
InChI_3D	1S/C18H12N2O2/c21-18(17-15-7-3-4-8-16(15)22-20-17)19-14-10-9-12-5-1-2-6-13(12)11-14/h1-11H,(H,19,21)
AuxInfo	1/1/N:1,2,3,4,5,6,7,10,8,9,11,12,13,15,14,16,17,18,20,19,21,22/F:m/rA:34nCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;d8;s4;;d5s8;d6s11s12;d7;s9d11;d10s14;s14;s17;d17;s15s18;d18;s16s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;/rC:4.5524,-6.0299,0;3.5688,-5.8205,0;;0,1.0058,0;5.22,-5.2847,0;3.2528,-4.8659,0;.868,-.4979,0;5.5826,-3.5871,0;5.2738,-2.6308,0;.868,1.5137,0;3.6148,-3.1708,0;4.9141,-4.3309,0;3.9302,-4.1228,0;1.736,-.0013,0;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;4.7075,-6.5053,0;3.2352,-6.193,0;-.4327,-.2506,0;-.4337,1.2545,0;5.709,-5.389,0;2.7638,-4.7618,0;.8677,-.9979,0;6.0716,-3.6913,0;5.6085,-2.2594,0;.868,2.0137,0;3.1255,-3.068,0;4.3155,-1.1001,0;
Duplicates	CHEMBL5192165
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192165.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192165.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192165.sdf