CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195253 (2537949)

Formula C₁₈H₁₁NO₃

MW 289.29

InChIKey XBQGMLKSFKIZCL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 36

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.04

logP 3.4254

PSA 60.17

MR 80.212

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.07096

PM7_Total_Energy_ev -3429.45763

PM7_Electronic_Energy_ev -23330.74683

PM7_Dipole_Debye 1.00548

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.598

PM7_LUMO_Energy_ev -1.935

PM7_COSMO_Area_square_ang 298.22

PM7_COSMO_Volue_cubic_ang 323.96

PM7_Electron_Affinity_ev 1.935

PM7_Ionization_Energy_ev 9.598

PM7_Energy_Gap_ev 7.663

PM7_Global_Hardness_ev 3.8315

PM7_Global_Softness_ev 0.26099438862064467

PM7_Chemical_Potential_ev -5.7665

PM7_Electronigativity_ev 5.7665

PM7_Back_Donation_Energy_ev -0.957875

PM7_Electrophilicity_ev 4.339360857366566

OPENEYE_Name 2-(o-tolyl)benzo[f][1,3]benzoxazole-4,9-dione

SMILES c1ccc(c(c1)c2nc3c(o2)C(=O)c4ccccc4C3=O)C

Canonical_SMILES Cc1ccccc1c1nc2c(o1)C(=O)c1c(C2=O)cccc1

InChI 1/C18H11NO3/c1-10-6-2-3-7-11(10)18-19-14-15(20)12-8-4-5-9-13(12)16(21)17(14)22-18/h2-9H,1H3

InChI_3D 1S/C18H11NO3/c1-10-6-2-3-7-11(10)18-19-14-15(20)12-8-4-5-9-13(12)16(21)17(14)22-18/h2-9H,1H3

AuxInfo 1/0/N:18,4,1,2,3,8,5,6,7,12,9,10,11,13,16,17,14,15,19,20,21,22/rA:33nCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;;d13;s9;s10s13;s11s14;s12;s13d15;d16;d17;s14s15;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;/rC:7.5289,1.3591,0;;.0051,1.0096,0;8.0333,.4956,0;6.5289,1.3598,0;.8671,-.5065,0;.8772,1.5129,0;7.5327,-.376,0;6.0282,.4882,0;1.744,-.0048,0;1.7499,1.0008,0;6.5276,-.3842,0;3.4868,-.0107,0;3.4876,.9907,0;5.0282,.4889,0;2.6071,-.5099,0;2.6189,1.5014,0;6.0295,-1.2513,0;4.4389,-.3208,0;2.6004,-1.5099,0;2.6233,2.5014,0;4.4402,1.2993,0;7.7779,1.7927,0;-.4343,-.2478,0;-.4273,1.2607,0;8.5333,.4975,0;6.2785,1.7926,0;.8649,-1.0065,0;.879,2.0129,0;7.7849,-.8077,0;5.5959,-1.0023,0;6.4631,-1.5003,0;5.7805,-1.6849,0;

Duplicates CHEMBL5195253

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195253.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195253.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195253.sdf

Formula	C₁₈H₁₁NO₃
MW	289.29
InChIKey	XBQGMLKSFKIZCL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	36
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.04
logP	3.4254
PSA	60.17
MR	80.212
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.07096
PM7_Total_Energy_ev	-3429.45763
PM7_Electronic_Energy_ev	-23330.74683
PM7_Dipole_Debye	1.00548
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.598
PM7_LUMO_Energy_ev	-1.935
PM7_COSMO_Area_square_ang	298.22
PM7_COSMO_Volue_cubic_ang	323.96
PM7_Electron_Affinity_ev	1.935
PM7_Ionization_Energy_ev	9.598
PM7_Energy_Gap_ev	7.663
PM7_Global_Hardness_ev	3.8315
PM7_Global_Softness_ev	0.26099438862064467
PM7_Chemical_Potential_ev	-5.7665
PM7_Electronigativity_ev	5.7665
PM7_Back_Donation_Energy_ev	-0.957875
PM7_Electrophilicity_ev	4.339360857366566
OPENEYE_Name	2-(o-tolyl)benzo[f][1,3]benzoxazole-4,9-dione
SMILES	c1ccc(c(c1)c2nc3c(o2)C(=O)c4ccccc4C3=O)C
Canonical_SMILES	Cc1ccccc1c1nc2c(o1)C(=O)c1c(C2=O)cccc1
InChI	1/C18H11NO3/c1-10-6-2-3-7-11(10)18-19-14-15(20)12-8-4-5-9-13(12)16(21)17(14)22-18/h2-9H,1H3
InChI_3D	1S/C18H11NO3/c1-10-6-2-3-7-11(10)18-19-14-15(20)12-8-4-5-9-13(12)16(21)17(14)22-18/h2-9H,1H3
AuxInfo	1/0/N:18,4,1,2,3,8,5,6,7,12,9,10,11,13,16,17,14,15,19,20,21,22/rA:33nCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;;d13;s9;s10s13;s11s14;s12;s13d15;d16;d17;s14s15;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;/rC:7.5289,1.3591,0;;.0051,1.0096,0;8.0333,.4956,0;6.5289,1.3598,0;.8671,-.5065,0;.8772,1.5129,0;7.5327,-.376,0;6.0282,.4882,0;1.744,-.0048,0;1.7499,1.0008,0;6.5276,-.3842,0;3.4868,-.0107,0;3.4876,.9907,0;5.0282,.4889,0;2.6071,-.5099,0;2.6189,1.5014,0;6.0295,-1.2513,0;4.4389,-.3208,0;2.6004,-1.5099,0;2.6233,2.5014,0;4.4402,1.2993,0;7.7779,1.7927,0;-.4343,-.2478,0;-.4273,1.2607,0;8.5333,.4975,0;6.2785,1.7926,0;.8649,-1.0065,0;.879,2.0129,0;7.7849,-.8077,0;5.5959,-1.0023,0;6.4631,-1.5003,0;5.7805,-1.6849,0;
Duplicates	CHEMBL5195253
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195253.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195253.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195253.sdf