CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183402 (98217)

Formula C₁₅H₉ClN₂O₃

MW 300.7

InChIKey VBKIQBMQODKUNW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 4

Unbranched_Chain 1

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 3.76

logP 3.6092

PSA 65.22

MR 76.1445

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.70371

PM7_Total_Energy_ev -3486.94296

PM7_Electronic_Energy_ev -22838.15529

PM7_Dipole_Debye 5.09918

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.988

PM7_LUMO_Energy_ev -1.208

PM7_COSMO_Area_square_ang 295.37

PM7_COSMO_Volue_cubic_ang 324.8

PM7_Electron_Affinity_ev 1.208

PM7_Ionization_Energy_ev 9.988

PM7_Energy_Gap_ev 8.78

PM7_Global_Hardness_ev 4.39

PM7_Global_Softness_ev 0.22779043280182232

PM7_Chemical_Potential_ev -5.598

PM7_Electronigativity_ev 5.598

PM7_Back_Donation_Energy_ev -1.0975

PM7_Electrophilicity_ev 3.569203189066059

OPENEYE_Name [2-(1,3,4-oxadiazol-2-yl)phenyl] 4-chlorobenzoate

SMILES c1ccc(c(c1)c2nnco2)OC(=O)c3ccc(cc3)Cl

Canonical_SMILES Clc1ccc(cc1)C(=O)Oc1ccccc1c1ocnn1

InChI 1/C15H9ClN2O3/c16-11-7-5-10(6-8-11)15(19)21-13-4-2-1-3-12(13)14-18-17-9-20-14/h1-9H

InChI_3D 1S/C15H9ClN2O3/c16-11-7-5-10(6-8-11)15(19)21-13-4-2-1-3-12(13)14-18-17-9-20-14/h1-9H

AuxInfo 1/0/N:1,2,3,6,4,5,7,8,9,11,13,10,12,14,15,21,16,17,18,19,20/E:(5,6)(7,8)/rA:30nCCCCCCCCCCCCCCCNNOOOClHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;s4d5;d6s10;s7d8;s10;s11;d9;d14s16;d15;s9s14;s12s15;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;/rC:-4.267,-.0579,0;-4.481,.919,0;-3.3157,-.3665,0;-1.7209,4.5899,0;-.5557,3.3044,0;-3.7363,1.5941,0;-.9762,5.265,0;.1891,3.9796,0;;-2.571,.3086,0;-1.5069,3.613,0;-2.7775,1.2923,0;-.0174,4.9633,0;-1.6198,0,0;-2.2478,2.9414,0;-.3118,-.9518,0;-1.3133,-.9518,0;-3.1999,3.2472,0;-.8125,.5908,0;-2.0366,1.964,0;.7235,5.6349,0;-4.6374,-.3937,0;-4.9573,1.0712,0;-3.2108,-.8554,0;-2.1972,4.7421,0;-.4508,2.8156,0;-3.8433,2.0825,0;-1.0832,5.7534,0;.6647,3.8252,0;.4757,.1538,0;

Duplicates ChEBI183402

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183402.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183402.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183402.sdf

Formula	C₁₅H₉ClN₂O₃
MW	300.7
InChIKey	VBKIQBMQODKUNW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	4
Unbranched_Chain	1
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	3.76
logP	3.6092
PSA	65.22
MR	76.1445
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.70371
PM7_Total_Energy_ev	-3486.94296
PM7_Electronic_Energy_ev	-22838.15529
PM7_Dipole_Debye	5.09918
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.988
PM7_LUMO_Energy_ev	-1.208
PM7_COSMO_Area_square_ang	295.37
PM7_COSMO_Volue_cubic_ang	324.8
PM7_Electron_Affinity_ev	1.208
PM7_Ionization_Energy_ev	9.988
PM7_Energy_Gap_ev	8.78
PM7_Global_Hardness_ev	4.39
PM7_Global_Softness_ev	0.22779043280182232
PM7_Chemical_Potential_ev	-5.598
PM7_Electronigativity_ev	5.598
PM7_Back_Donation_Energy_ev	-1.0975
PM7_Electrophilicity_ev	3.569203189066059
OPENEYE_Name	[2-(1,3,4-oxadiazol-2-yl)phenyl] 4-chlorobenzoate
SMILES	c1ccc(c(c1)c2nnco2)OC(=O)c3ccc(cc3)Cl
Canonical_SMILES	Clc1ccc(cc1)C(=O)Oc1ccccc1c1ocnn1
InChI	1/C15H9ClN2O3/c16-11-7-5-10(6-8-11)15(19)21-13-4-2-1-3-12(13)14-18-17-9-20-14/h1-9H
InChI_3D	1S/C15H9ClN2O3/c16-11-7-5-10(6-8-11)15(19)21-13-4-2-1-3-12(13)14-18-17-9-20-14/h1-9H
AuxInfo	1/0/N:1,2,3,6,4,5,7,8,9,11,13,10,12,14,15,21,16,17,18,19,20/E:(5,6)(7,8)/rA:30nCCCCCCCCCCCCCCCNNOOOClHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;s4d5;d6s10;s7d8;s10;s11;d9;d14s16;d15;s9s14;s12s15;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;/rC:-4.267,-.0579,0;-4.481,.919,0;-3.3157,-.3665,0;-1.7209,4.5899,0;-.5557,3.3044,0;-3.7363,1.5941,0;-.9762,5.265,0;.1891,3.9796,0;;-2.571,.3086,0;-1.5069,3.613,0;-2.7775,1.2923,0;-.0174,4.9633,0;-1.6198,0,0;-2.2478,2.9414,0;-.3118,-.9518,0;-1.3133,-.9518,0;-3.1999,3.2472,0;-.8125,.5908,0;-2.0366,1.964,0;.7235,5.6349,0;-4.6374,-.3937,0;-4.9573,1.0712,0;-3.2108,-.8554,0;-2.1972,4.7421,0;-.4508,2.8156,0;-3.8433,2.0825,0;-1.0832,5.7534,0;.6647,3.8252,0;.4757,.1538,0;
Duplicates	ChEBI183402
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183402.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183402.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183402.sdf