CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1428 (335)

Formula C₁₆H₁₃ClN₂O₂

MW 300.74

InChIKey XARXXOJWHQUSIS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.44

logP 3.9894

PSA 48.15

MR 80.689

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.70666

PM7_Total_Energy_ev -3367.9465

PM7_Electronic_Energy_ev -22984.90409

PM7_Dipole_Debye 3.13593

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.648

PM7_LUMO_Energy_ev -1.123

PM7_COSMO_Area_square_ang 309.61

PM7_COSMO_Volue_cubic_ang 347.55

PM7_Electron_Affinity_ev 1.123

PM7_Ionization_Energy_ev 9.648

PM7_Energy_Gap_ev 8.525

PM7_Global_Hardness_ev 4.2625

PM7_Global_Softness_ev 0.23460410557184752

PM7_Chemical_Potential_ev -5.3855

PM7_Electronigativity_ev 5.3855

PM7_Back_Donation_Energy_ev -1.065625

PM7_Electrophilicity_ev 3.4021830205278594

OPENEYE_Name 3-[(4-chlorophenyl)methyl]-5-(2-methoxyphenyl)-1,2,4-oxadiazole

SMILES c1ccc(c(c1)c2nc(no2)Cc3ccc(cc3)Cl)OC

Canonical_SMILES COc1ccccc1c1onc(n1)Cc1ccc(cc1)Cl

InChI 1/C16H13ClN2O2/c1-20-14-5-3-2-4-13(14)16-18-15(19-21-16)10-11-6-8-12(17)9-7-11/h2-9H,10H2,1H3

InChI_3D 1S/C16H13ClN2O2/c1-20-14-5-3-2-4-13(14)16-18-15(19-21-16)10-11-6-8-12(17)9-7-11/h2-9H,10H2,1H3

AuxInfo 1/0/N:15,1,2,3,6,4,5,7,8,16,10,12,9,11,14,13,21,17,18,20,19/E:(6,7)(8,9)/rA:34nCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;s9;;;s10s14;d13s14;d14;s13s18;s11s15;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;/rC:-3.4169,2.5529,0;-4.1637,1.8878,0;-2.4657,2.2442,0;2.168,-1.5132,0;.7631,-2.5313,0;-3.9572,.904,0;2.7579,-2.3272,0;1.353,-3.3453,0;-2.2592,1.2604,0;1.1736,-1.6195,0;-3.0039,.5853,0;2.3533,-3.2473,0;-1.308,.9518,0;;-1.6941,-1.4388,0;.5868,-.8097,0;-1.0015,0,0;.3118,.9518,0;-.5007,1.5426,0;-2.6444,-1.1273,0;2.9401,-4.057,0;-3.5196,3.0422,0;-4.6386,2.0442,0;-2.0937,2.5783,0;2.3712,-1.0564,0;.2657,-2.5823,0;-4.3306,.5715,0;3.255,-2.274,0;1.1477,-3.8012,0;-1.5384,-.9636,0;-1.8498,-1.9139,0;-1.219,-1.5945,0;.1819,-1.1031,0;.9917,-.5163,0;

Duplicates ChEBI1428

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1428.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1428.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1428.sdf

Formula	C₁₆H₁₃ClN₂O₂
MW	300.74
InChIKey	XARXXOJWHQUSIS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.44
logP	3.9894
PSA	48.15
MR	80.689
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.70666
PM7_Total_Energy_ev	-3367.9465
PM7_Electronic_Energy_ev	-22984.90409
PM7_Dipole_Debye	3.13593
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.648
PM7_LUMO_Energy_ev	-1.123
PM7_COSMO_Area_square_ang	309.61
PM7_COSMO_Volue_cubic_ang	347.55
PM7_Electron_Affinity_ev	1.123
PM7_Ionization_Energy_ev	9.648
PM7_Energy_Gap_ev	8.525
PM7_Global_Hardness_ev	4.2625
PM7_Global_Softness_ev	0.23460410557184752
PM7_Chemical_Potential_ev	-5.3855
PM7_Electronigativity_ev	5.3855
PM7_Back_Donation_Energy_ev	-1.065625
PM7_Electrophilicity_ev	3.4021830205278594
OPENEYE_Name	3-[(4-chlorophenyl)methyl]-5-(2-methoxyphenyl)-1,2,4-oxadiazole
SMILES	c1ccc(c(c1)c2nc(no2)Cc3ccc(cc3)Cl)OC
Canonical_SMILES	COc1ccccc1c1onc(n1)Cc1ccc(cc1)Cl
InChI	1/C16H13ClN2O2/c1-20-14-5-3-2-4-13(14)16-18-15(19-21-16)10-11-6-8-12(17)9-7-11/h2-9H,10H2,1H3
InChI_3D	1S/C16H13ClN2O2/c1-20-14-5-3-2-4-13(14)16-18-15(19-21-16)10-11-6-8-12(17)9-7-11/h2-9H,10H2,1H3
AuxInfo	1/0/N:15,1,2,3,6,4,5,7,8,16,10,12,9,11,14,13,21,17,18,20,19/E:(6,7)(8,9)/rA:34nCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;s9;;;s10s14;d13s14;d14;s13s18;s11s15;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;/rC:-3.4169,2.5529,0;-4.1637,1.8878,0;-2.4657,2.2442,0;2.168,-1.5132,0;.7631,-2.5313,0;-3.9572,.904,0;2.7579,-2.3272,0;1.353,-3.3453,0;-2.2592,1.2604,0;1.1736,-1.6195,0;-3.0039,.5853,0;2.3533,-3.2473,0;-1.308,.9518,0;;-1.6941,-1.4388,0;.5868,-.8097,0;-1.0015,0,0;.3118,.9518,0;-.5007,1.5426,0;-2.6444,-1.1273,0;2.9401,-4.057,0;-3.5196,3.0422,0;-4.6386,2.0442,0;-2.0937,2.5783,0;2.3712,-1.0564,0;.2657,-2.5823,0;-4.3306,.5715,0;3.255,-2.274,0;1.1477,-3.8012,0;-1.5384,-.9636,0;-1.8498,-1.9139,0;-1.219,-1.5945,0;.1819,-1.1031,0;.9917,-.5163,0;
Duplicates	ChEBI1428
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1428.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1428.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1428.sdf