CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177663 (93926)

Formula C₁₂H₇ClN₂O₃

MW 262.65

InChIKey ZCRBUWNCWCWRGL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 27

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.2

logP 2.816

PSA 65.22

MR 65.5995

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.88231

PM7_Total_Energy_ev -3091.56388

PM7_Electronic_Energy_ev -18279.15461

PM7_Dipole_Debye 2.06699

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.605

PM7_LUMO_Energy_ev -1.664

PM7_COSMO_Area_square_ang 257.54

PM7_COSMO_Volue_cubic_ang 267.25

PM7_Electron_Affinity_ev 1.664

PM7_Ionization_Energy_ev 9.605

PM7_Energy_Gap_ev 7.941

PM7_Global_Hardness_ev 3.9705

PM7_Global_Softness_ev 0.2518574486840448

PM7_Chemical_Potential_ev -5.6345

PM7_Electronigativity_ev 5.6345

PM7_Back_Donation_Energy_ev -0.992625

PM7_Electrophilicity_ev 3.9979335411157284

OPENEYE_Name methyl 5-chlorooxazolo[4,5-h]quinoline-2-carboxylate

SMILES c1cc2c(c3c(cc2Cl)nc(o3)C(=O)OC)nc1

Canonical_SMILES COC(=O)c1nc2c(o1)c1ncccc1c(c2)Cl

InChI 1/C12H7ClN2O3/c1-17-12(16)11-15-8-5-7(13)6-3-2-4-14-9(6)10(8)18-11/h2-5H,1H3

InChI_3D 1S/C12H7ClN2O3/c1-17-12(16)11-15-8-5-7(13)6-3-2-4-14-9(6)10(8)18-11/h2-5H,1H3

AuxInfo 1/0/N:12,1,2,4,3,5,9,6,7,8,10,11,18,13,14,15,17,16/rA:25nCCCCCCCCCCCCNNOOOClHHHHHHH/rB:d1;;s1;s2;d3;s5;s6d7;s3d5;;s10;;d4s7;s6d10;d11;s8s10;s11s12;s9;s1;s2;s3;s4;s12;s12;s12;/rC:;.8679,-.4978,0;3.4748,.0022,0;0,1.0056,0;1.7371,0,0;3.4726,1.0054,0;1.7358,1.0056,0;2.6012,1.5124,0;2.6038,-.4989,0;3.817,2.5999,0;4.6969,4.1126,0;3.1996,4.9835,0;.8679,1.5134,0;4.224,1.6775,0;5.6968,4.1094,0;2.814,2.4976,0;4.1996,4.9803,0;2.6037,-1.4989,0;-.4327,-.2506,0;.8677,-.9978,0;3.9079,-.2477,0;-.4337,1.2543,0;3.2012,5.4835,0;3.198,4.4835,0;2.6996,4.9851,0;

Duplicates ChEBI177663

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177663.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177663.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177663.sdf

Formula	C₁₂H₇ClN₂O₃
MW	262.65
InChIKey	ZCRBUWNCWCWRGL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	27
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.2
logP	2.816
PSA	65.22
MR	65.5995
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.88231
PM7_Total_Energy_ev	-3091.56388
PM7_Electronic_Energy_ev	-18279.15461
PM7_Dipole_Debye	2.06699
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.605
PM7_LUMO_Energy_ev	-1.664
PM7_COSMO_Area_square_ang	257.54
PM7_COSMO_Volue_cubic_ang	267.25
PM7_Electron_Affinity_ev	1.664
PM7_Ionization_Energy_ev	9.605
PM7_Energy_Gap_ev	7.941
PM7_Global_Hardness_ev	3.9705
PM7_Global_Softness_ev	0.2518574486840448
PM7_Chemical_Potential_ev	-5.6345
PM7_Electronigativity_ev	5.6345
PM7_Back_Donation_Energy_ev	-0.992625
PM7_Electrophilicity_ev	3.9979335411157284
OPENEYE_Name	methyl 5-chlorooxazolo[4,5-h]quinoline-2-carboxylate
SMILES	c1cc2c(c3c(cc2Cl)nc(o3)C(=O)OC)nc1
Canonical_SMILES	COC(=O)c1nc2c(o1)c1ncccc1c(c2)Cl
InChI	1/C12H7ClN2O3/c1-17-12(16)11-15-8-5-7(13)6-3-2-4-14-9(6)10(8)18-11/h2-5H,1H3
InChI_3D	1S/C12H7ClN2O3/c1-17-12(16)11-15-8-5-7(13)6-3-2-4-14-9(6)10(8)18-11/h2-5H,1H3
AuxInfo	1/0/N:12,1,2,4,3,5,9,6,7,8,10,11,18,13,14,15,17,16/rA:25nCCCCCCCCCCCCNNOOOClHHHHHHH/rB:d1;;s1;s2;d3;s5;s6d7;s3d5;;s10;;d4s7;s6d10;d11;s8s10;s11s12;s9;s1;s2;s3;s4;s12;s12;s12;/rC:;.8679,-.4978,0;3.4748,.0022,0;0,1.0056,0;1.7371,0,0;3.4726,1.0054,0;1.7358,1.0056,0;2.6012,1.5124,0;2.6038,-.4989,0;3.817,2.5999,0;4.6969,4.1126,0;3.1996,4.9835,0;.8679,1.5134,0;4.224,1.6775,0;5.6968,4.1094,0;2.814,2.4976,0;4.1996,4.9803,0;2.6037,-1.4989,0;-.4327,-.2506,0;.8677,-.9978,0;3.9079,-.2477,0;-.4337,1.2543,0;3.2012,5.4835,0;3.198,4.4835,0;2.6996,4.9851,0;
Duplicates	ChEBI177663
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177663.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177663.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177663.sdf