CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195236 (108400)

Formula C₁₉H₁₃ClN₂O

MW 320.78

InChIKey VBZFYMKLNNCELM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.68

logP 5.0154

PSA 35.01

MR 93.033

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 65.12706

PM7_Total_Energy_ev -3442.10369

PM7_Electronic_Energy_ev -25451.42211

PM7_Dipole_Debye 4.09589

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.816

PM7_LUMO_Energy_ev -1.086

PM7_COSMO_Area_square_ang 315.89

PM7_COSMO_Volue_cubic_ang 365.43

PM7_Electron_Affinity_ev 1.086

PM7_Ionization_Energy_ev 8.816

PM7_Energy_Gap_ev 7.73

PM7_Global_Hardness_ev 3.865

PM7_Global_Softness_ev 0.258732212160414

PM7_Chemical_Potential_ev -4.951

PM7_Electronigativity_ev 4.951

PM7_Back_Donation_Energy_ev -0.96625

PM7_Electrophilicity_ev 3.1710738680465718

OPENEYE_Name 2-chloro-3-(8-quinolyloxymethyl)quinoline

SMILES c1ccc2c(c1)cc(c(n2)Cl)COc3cccc4c3nccc4

Canonical_SMILES Clc1nc2ccccc2cc1COc1cccc2c1nccc2

InChI 1/C19H13ClN2O/c20-19-15(11-14-5-1-2-8-16(14)22-19)12-23-17-9-3-6-13-7-4-10-21-18(13)17/h1-11H,12H2

InChI_3D 1S/C19H13ClN2O/c20-19-15(11-14-5-1-2-8-16(14)22-19)12-23-17-9-3-6-13-7-4-10-21-18(13)17/h1-11H,12H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,11,10,19,12,13,14,15,17,16,18,23,20,21,22/rA:36nCCCCCCCCCCCCCCCCCCCNNOClHHHHHHHHHHHHH/rB:d1;;;s1;d3;d4;s2;s3;;s4;s6s7;d5s10;d10;d8s13;d12;d9s16;s14;s14;d11s16;s15d18;s17s19;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;/rC:;0,1.0089,0;4.3221,-3.5306,0;7.8025,-3.5574,0;.8707,-.4993,0;5.19,-4.0348,0;6.9231,-4.0505,0;.8707,1.5185,0;4.3278,-2.5217,0;2.6039,-.5053,0;7.8125,-2.5488,0;6.0592,-3.5403,0;1.7371,0,0;3.4805,-.0073,0;1.7414,1.0089,0;6.0691,-2.5315,0;5.2013,-2.017,0;3.4848,1.0014,0;4.3437,-.5122,0;6.943,-2.0328,0;2.6125,1.5125,0;5.2069,-1.017,0;4.3535,1.4968,0;-.4326,-.2506,0;-.4338,1.2576,0;3.888,-3.7788,0;8.2327,-3.8123,0;.8712,-.9993,0;5.1877,-4.5348,0;6.9175,-4.5505,0;.8707,2.0185,0;3.8954,-2.2705,0;2.6011,-1.0053,0;8.2482,-2.3035,0;4.5961,-.0805,0;4.0913,-.9438,0;

Duplicates ChEBI195236

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195236.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195236.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195236.sdf

Formula	C₁₉H₁₃ClN₂O
MW	320.78
InChIKey	VBZFYMKLNNCELM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.68
logP	5.0154
PSA	35.01
MR	93.033
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	65.12706
PM7_Total_Energy_ev	-3442.10369
PM7_Electronic_Energy_ev	-25451.42211
PM7_Dipole_Debye	4.09589
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.816
PM7_LUMO_Energy_ev	-1.086
PM7_COSMO_Area_square_ang	315.89
PM7_COSMO_Volue_cubic_ang	365.43
PM7_Electron_Affinity_ev	1.086
PM7_Ionization_Energy_ev	8.816
PM7_Energy_Gap_ev	7.73
PM7_Global_Hardness_ev	3.865
PM7_Global_Softness_ev	0.258732212160414
PM7_Chemical_Potential_ev	-4.951
PM7_Electronigativity_ev	4.951
PM7_Back_Donation_Energy_ev	-0.96625
PM7_Electrophilicity_ev	3.1710738680465718
OPENEYE_Name	2-chloro-3-(8-quinolyloxymethyl)quinoline
SMILES	c1ccc2c(c1)cc(c(n2)Cl)COc3cccc4c3nccc4
Canonical_SMILES	Clc1nc2ccccc2cc1COc1cccc2c1nccc2
InChI	1/C19H13ClN2O/c20-19-15(11-14-5-1-2-8-16(14)22-19)12-23-17-9-3-6-13-7-4-10-21-18(13)17/h1-11H,12H2
InChI_3D	1S/C19H13ClN2O/c20-19-15(11-14-5-1-2-8-16(14)22-19)12-23-17-9-3-6-13-7-4-10-21-18(13)17/h1-11H,12H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,11,10,19,12,13,14,15,17,16,18,23,20,21,22/rA:36nCCCCCCCCCCCCCCCCCCCNNOClHHHHHHHHHHHHH/rB:d1;;;s1;d3;d4;s2;s3;;s4;s6s7;d5s10;d10;d8s13;d12;d9s16;s14;s14;d11s16;s15d18;s17s19;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;/rC:;0,1.0089,0;4.3221,-3.5306,0;7.8025,-3.5574,0;.8707,-.4993,0;5.19,-4.0348,0;6.9231,-4.0505,0;.8707,1.5185,0;4.3278,-2.5217,0;2.6039,-.5053,0;7.8125,-2.5488,0;6.0592,-3.5403,0;1.7371,0,0;3.4805,-.0073,0;1.7414,1.0089,0;6.0691,-2.5315,0;5.2013,-2.017,0;3.4848,1.0014,0;4.3437,-.5122,0;6.943,-2.0328,0;2.6125,1.5125,0;5.2069,-1.017,0;4.3535,1.4968,0;-.4326,-.2506,0;-.4338,1.2576,0;3.888,-3.7788,0;8.2327,-3.8123,0;.8712,-.9993,0;5.1877,-4.5348,0;6.9175,-4.5505,0;.8707,2.0185,0;3.8954,-2.2705,0;2.6011,-1.0053,0;8.2482,-2.3035,0;4.5961,-.0805,0;4.0913,-.9438,0;
Duplicates	ChEBI195236
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195236.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195236.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195236.sdf