CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190853 (2533114)

Formula C₁₈H₁₄N₂O₃

MW 306.32

InChIKey YAKYEYDLXOOGLI-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.81

logP 3.6721

PSA 72.2

MR 86.0767

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.24494

PM7_Total_Energy_ev -3656.35931

PM7_Electronic_Energy_ev -25163.0879

PM7_Dipole_Debye 5.4609

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.192

PM7_LUMO_Energy_ev -1.503

PM7_COSMO_Area_square_ang 316.99

PM7_COSMO_Volue_cubic_ang 343.55

PM7_Electron_Affinity_ev 1.503

PM7_Ionization_Energy_ev 9.192

PM7_Energy_Gap_ev 7.689

PM7_Global_Hardness_ev 3.8445

PM7_Global_Softness_ev 0.2601118480946807

PM7_Chemical_Potential_ev -5.3475

PM7_Electronigativity_ev 5.3475

PM7_Back_Donation_Energy_ev -0.961125

PM7_Electrophilicity_ev 3.719047502926258

OPENEYE_Name ~{N}-(1-oxotetralin-6-yl)-1,2-benzoxazole-3-carboxamide

SMILES c1ccc2c(c1)c(no2)C(=O)Nc3ccc4c(c3)CCCC4=O

Canonical_SMILES O=C(c1noc2c1cccc2)Nc1ccc2c(c1)CCCC2=O

InChI 1/C18H14N2O3/c21-15-6-3-4-11-10-12(8-9-13(11)15)19-18(22)17-14-5-1-2-7-16(14)23-20-17/h1-2,5,7-10H,3-4,6H2,(H,19,22)/f/h19H

InChI_3D 1S/C18H14N2O3/c21-15-6-3-4-11-10-12(8-9-13(11)15)19-18(22)17-14-5-1-2-7-16(14)23-20-17/h1-2,5,7-10H,3-4,6H2,(H,19,22)

AuxInfo 1/1/N:1,2,18,16,3,17,6,5,4,7,10,11,9,8,14,12,13,15,20,19,21,22,23/F:m/rA:37nCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;d3;s4;s7d9;s5d7;d6s8;s8;s9;s13;s10;s14;s16s17;d13;s11s15;d14;d15;s12s19;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s20;/rC:;0,1.0058,0;.868,-.4979,0;3.9238,-4.1197,0;3.6147,-3.1681,0;.868,1.5137,0;5.274,-2.629,0;1.736,-.0013,0;4.9022,-4.3342,0;5.5764,-3.588,0;4.2899,-2.4227,0;1.736,1.0058,0;2.6938,-.3126,0;5.2097,-5.2858,0;3.0028,-1.2637,0;6.558,-3.7934,0;6.1916,-5.4992,0;6.8658,-4.7529,0;3.2858,.5022,0;3.9809,-1.4716,0;4.5383,-6.0269,0;2.3336,-2.0068,0;2.6938,1.3168,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;3.588,-4.4902,0;3.1258,-3.0634,0;.868,2.0137,0;5.6097,-2.2584,0;6.575,-3.2937,0;7.0532,-3.7245,0;6.615,-5.7652,0;6.0027,-5.9621,0;7.308,-4.5195,0;7.1727,-5.1476,0;4.3155,-1.1001,0;

Duplicates CHEMBL5190853

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190853.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190853.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190853.sdf

Formula	C₁₈H₁₄N₂O₃
MW	306.32
InChIKey	YAKYEYDLXOOGLI-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.81
logP	3.6721
PSA	72.2
MR	86.0767
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.24494
PM7_Total_Energy_ev	-3656.35931
PM7_Electronic_Energy_ev	-25163.0879
PM7_Dipole_Debye	5.4609
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.192
PM7_LUMO_Energy_ev	-1.503
PM7_COSMO_Area_square_ang	316.99
PM7_COSMO_Volue_cubic_ang	343.55
PM7_Electron_Affinity_ev	1.503
PM7_Ionization_Energy_ev	9.192
PM7_Energy_Gap_ev	7.689
PM7_Global_Hardness_ev	3.8445
PM7_Global_Softness_ev	0.2601118480946807
PM7_Chemical_Potential_ev	-5.3475
PM7_Electronigativity_ev	5.3475
PM7_Back_Donation_Energy_ev	-0.961125
PM7_Electrophilicity_ev	3.719047502926258
OPENEYE_Name	~{N}-(1-oxotetralin-6-yl)-1,2-benzoxazole-3-carboxamide
SMILES	c1ccc2c(c1)c(no2)C(=O)Nc3ccc4c(c3)CCCC4=O
Canonical_SMILES	O=C(c1noc2c1cccc2)Nc1ccc2c(c1)CCCC2=O
InChI	1/C18H14N2O3/c21-15-6-3-4-11-10-12(8-9-13(11)15)19-18(22)17-14-5-1-2-7-16(14)23-20-17/h1-2,5,7-10H,3-4,6H2,(H,19,22)/f/h19H
InChI_3D	1S/C18H14N2O3/c21-15-6-3-4-11-10-12(8-9-13(11)15)19-18(22)17-14-5-1-2-7-16(14)23-20-17/h1-2,5,7-10H,3-4,6H2,(H,19,22)
AuxInfo	1/1/N:1,2,18,16,3,17,6,5,4,7,10,11,9,8,14,12,13,15,20,19,21,22,23/F:m/rA:37nCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;d3;s4;s7d9;s5d7;d6s8;s8;s9;s13;s10;s14;s16s17;d13;s11s15;d14;d15;s12s19;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s20;/rC:;0,1.0058,0;.868,-.4979,0;3.9238,-4.1197,0;3.6147,-3.1681,0;.868,1.5137,0;5.274,-2.629,0;1.736,-.0013,0;4.9022,-4.3342,0;5.5764,-3.588,0;4.2899,-2.4227,0;1.736,1.0058,0;2.6938,-.3126,0;5.2097,-5.2858,0;3.0028,-1.2637,0;6.558,-3.7934,0;6.1916,-5.4992,0;6.8658,-4.7529,0;3.2858,.5022,0;3.9809,-1.4716,0;4.5383,-6.0269,0;2.3336,-2.0068,0;2.6938,1.3168,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;3.588,-4.4902,0;3.1258,-3.0634,0;.868,2.0137,0;5.6097,-2.2584,0;6.575,-3.2937,0;7.0532,-3.7245,0;6.615,-5.7652,0;6.0027,-5.9621,0;7.308,-4.5195,0;7.1727,-5.1476,0;4.3155,-1.1001,0;
Duplicates	CHEMBL5190853
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190853.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190853.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190853.sdf