CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48488 (14018)

Formula C₁₆H₁₂ClNO

MW 269.73

InChIKey CYCJPIBUDBOUQD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.59

logP 4.4672

PSA 22.12

MR 77.732

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 36.30386

PM7_Total_Energy_ev -2874.32908

PM7_Electronic_Energy_ev -18199.2067

PM7_Dipole_Debye 4.54638

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.938

PM7_LUMO_Energy_ev -1.324

PM7_COSMO_Area_square_ang 293.56

PM7_COSMO_Volue_cubic_ang 310.46

PM7_Electron_Affinity_ev 1.324

PM7_Ionization_Energy_ev 8.938

PM7_Energy_Gap_ev 7.614

PM7_Global_Hardness_ev 3.807

PM7_Global_Softness_ev 0.2626740215392698

PM7_Chemical_Potential_ev -5.131

PM7_Electronigativity_ev 5.131

PM7_Back_Donation_Energy_ev -0.95175

PM7_Electrophilicity_ev 3.4577306277909114

OPENEYE_Name 6-benzyloxy-2-chloro-quinoline

SMILES c1ccc(cc1)COc2ccc3c(c2)ccc(n3)Cl

Canonical_SMILES Clc1ccc2c(n1)ccc(c2)OCc1ccccc1

InChI 1/C16H12ClNO/c17-16-9-6-13-10-14(7-8-15(13)18-16)19-11-12-4-2-1-3-5-12/h1-10H,11H2

InChI_3D 1S/C16H12ClNO/c17-16-9-6-13-10-14(7-8-15(13)18-16)19-11-12-4-2-1-3-5-12/h1-10H,11H2

AuxInfo 1/0/N:1,2,3,5,6,4,8,7,9,10,16,12,11,14,13,15,19,17,18/E:(2,3)(4,5)/rA:31nCCCCCCCCCCCCCCCCNOClHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;d7;d4;;s4s10;d5s6;s7d11;s8d10;s9;s12;s13d15;s14s16;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;/rC:-.8594,-4.5117,0;-1.7276,-4.0154,0;.0074,-4.0129,0;2.6039,-.5053,0;-1.7291,-3.0102,0;.0059,-3.0077,0;.8707,1.5185,0;0,1.0089,0;3.4805,-.0073,0;.8707,-.4993,0;1.7371,0,0;-.8624,-2.5013,0;1.7414,1.0089,0;;3.4848,1.0014,0;-.8638,-1.5013,0;2.6125,1.5125,0;-.8653,-.5013,0;4.3535,1.4968,0;-.8587,-5.0117,0;-2.1599,-4.2667,0;.4404,-4.2629,0;2.6011,-1.0053,0;-2.1632,-2.7622,0;.4393,-2.7583,0;.8707,2.0185,0;-.4338,1.2576,0;3.9121,-.2597,0;.8712,-.9993,0;-1.3638,-1.502,0;-.3638,-1.5005,0;

Duplicates ChEBI48488

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48488.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48488.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48488.sdf

Formula	C₁₆H₁₂ClNO
MW	269.73
InChIKey	CYCJPIBUDBOUQD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.59
logP	4.4672
PSA	22.12
MR	77.732
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	36.30386
PM7_Total_Energy_ev	-2874.32908
PM7_Electronic_Energy_ev	-18199.2067
PM7_Dipole_Debye	4.54638
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.938
PM7_LUMO_Energy_ev	-1.324
PM7_COSMO_Area_square_ang	293.56
PM7_COSMO_Volue_cubic_ang	310.46
PM7_Electron_Affinity_ev	1.324
PM7_Ionization_Energy_ev	8.938
PM7_Energy_Gap_ev	7.614
PM7_Global_Hardness_ev	3.807
PM7_Global_Softness_ev	0.2626740215392698
PM7_Chemical_Potential_ev	-5.131
PM7_Electronigativity_ev	5.131
PM7_Back_Donation_Energy_ev	-0.95175
PM7_Electrophilicity_ev	3.4577306277909114
OPENEYE_Name	6-benzyloxy-2-chloro-quinoline
SMILES	c1ccc(cc1)COc2ccc3c(c2)ccc(n3)Cl
Canonical_SMILES	Clc1ccc2c(n1)ccc(c2)OCc1ccccc1
InChI	1/C16H12ClNO/c17-16-9-6-13-10-14(7-8-15(13)18-16)19-11-12-4-2-1-3-5-12/h1-10H,11H2
InChI_3D	1S/C16H12ClNO/c17-16-9-6-13-10-14(7-8-15(13)18-16)19-11-12-4-2-1-3-5-12/h1-10H,11H2
AuxInfo	1/0/N:1,2,3,5,6,4,8,7,9,10,16,12,11,14,13,15,19,17,18/E:(2,3)(4,5)/rA:31nCCCCCCCCCCCCCCCCNOClHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;d7;d4;;s4s10;d5s6;s7d11;s8d10;s9;s12;s13d15;s14s16;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;/rC:-.8594,-4.5117,0;-1.7276,-4.0154,0;.0074,-4.0129,0;2.6039,-.5053,0;-1.7291,-3.0102,0;.0059,-3.0077,0;.8707,1.5185,0;0,1.0089,0;3.4805,-.0073,0;.8707,-.4993,0;1.7371,0,0;-.8624,-2.5013,0;1.7414,1.0089,0;;3.4848,1.0014,0;-.8638,-1.5013,0;2.6125,1.5125,0;-.8653,-.5013,0;4.3535,1.4968,0;-.8587,-5.0117,0;-2.1599,-4.2667,0;.4404,-4.2629,0;2.6011,-1.0053,0;-2.1632,-2.7622,0;.4393,-2.7583,0;.8707,2.0185,0;-.4338,1.2576,0;3.9121,-.2597,0;.8712,-.9993,0;-1.3638,-1.502,0;-.3638,-1.5005,0;
Duplicates	ChEBI48488
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48488.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48488.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48488.sdf