CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4721 (1901)

Formula C₁₆H₁₁NO₂

MW 249.27

InChIKey VQHLFUQPZRTKIV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 19

Number_Rings 4

Number_Bonds 33

Rotat_Bonds 1

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.58

logP 3.6305

PSA 31.35

MR 73.242

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.51056

PM7_Total_Energy_ev -2888.61176

PM7_Electronic_Energy_ev -18406.59741

PM7_Dipole_Debye 1.94082

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.744

PM7_LUMO_Energy_ev -1.16

PM7_COSMO_Area_square_ang 266.54

PM7_COSMO_Volue_cubic_ang 284.38

PM7_Electron_Affinity_ev 1.16

PM7_Ionization_Energy_ev 8.744

PM7_Energy_Gap_ev 7.584

PM7_Global_Hardness_ev 3.792

PM7_Global_Softness_ev 0.26371308016877637

PM7_Chemical_Potential_ev -4.952

PM7_Electronigativity_ev 4.952

PM7_Back_Donation_Energy_ev -0.948

PM7_Electrophilicity_ev 3.2334261603375527

OPENEYE_Name 2-(1,3-benzodioxol-5-yl)quinoline

SMILES c1ccc2c(c1)ccc(n2)c3ccc4c(c3)OCO4

Canonical_SMILES C1Oc2c(O1)cc(cc2)c1ccc2c(n1)cccc2

InChI 1/C16H11NO2/c1-2-4-13-11(3-1)5-7-14(17-13)12-6-8-15-16(9-12)19-10-18-15/h1-9H,10H2

InChI_3D 1S/C16H11NO2/c1-2-4-13-11(3-1)5-7-14(17-13)12-6-8-15-16(9-12)19-10-18-15/h1-9H,10H2

AuxInfo 1/0/N:1,2,3,6,4,5,8,7,9,16,10,11,12,15,13,14,17,18,19/rA:30nCCCCCCCCCCCCCCCCNOOHHHHHHHHHHH/rB:d1;s1;;;s2;d5;d4;;d3s4;s5d9;d6s10;s7;s9d13;s8s11;;s12d15;s13s16;s14s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;/rC:;0,1.0089,0;.8707,-.4993,0;2.6039,-.5053,0;4.3603,2.5026,0;.8707,1.5185,0;5.2317,3.0046,0;3.4805,-.0073,0;5.2181,.993,0;1.7371,0,0;4.3535,1.4968,0;1.7414,1.0089,0;6.0962,2.4909,0;6.0894,1.4838,0;3.4848,1.0014,0;7.6426,1.9768,0;2.6125,1.5125,0;7.0561,2.7954,0;7.0451,1.166,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;2.6011,-1.0053,0;3.9282,2.7542,0;.8707,2.0185,0;5.235,3.5046,0;3.9121,-.2597,0;5.2145,.4931,0;8.0164,2.3089,0;8.0119,1.6398,0;

Duplicates ChEBI4721

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4721.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4721.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4721.sdf

Formula	C₁₆H₁₁NO₂
MW	249.27
InChIKey	VQHLFUQPZRTKIV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	19
Number_Rings	4
Number_Bonds	33
Rotat_Bonds	1
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.58
logP	3.6305
PSA	31.35
MR	73.242
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.51056
PM7_Total_Energy_ev	-2888.61176
PM7_Electronic_Energy_ev	-18406.59741
PM7_Dipole_Debye	1.94082
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.744
PM7_LUMO_Energy_ev	-1.16
PM7_COSMO_Area_square_ang	266.54
PM7_COSMO_Volue_cubic_ang	284.38
PM7_Electron_Affinity_ev	1.16
PM7_Ionization_Energy_ev	8.744
PM7_Energy_Gap_ev	7.584
PM7_Global_Hardness_ev	3.792
PM7_Global_Softness_ev	0.26371308016877637
PM7_Chemical_Potential_ev	-4.952
PM7_Electronigativity_ev	4.952
PM7_Back_Donation_Energy_ev	-0.948
PM7_Electrophilicity_ev	3.2334261603375527
OPENEYE_Name	2-(1,3-benzodioxol-5-yl)quinoline
SMILES	c1ccc2c(c1)ccc(n2)c3ccc4c(c3)OCO4
Canonical_SMILES	C1Oc2c(O1)cc(cc2)c1ccc2c(n1)cccc2
InChI	1/C16H11NO2/c1-2-4-13-11(3-1)5-7-14(17-13)12-6-8-15-16(9-12)19-10-18-15/h1-9H,10H2
InChI_3D	1S/C16H11NO2/c1-2-4-13-11(3-1)5-7-14(17-13)12-6-8-15-16(9-12)19-10-18-15/h1-9H,10H2
AuxInfo	1/0/N:1,2,3,6,4,5,8,7,9,16,10,11,12,15,13,14,17,18,19/rA:30nCCCCCCCCCCCCCCCCNOOHHHHHHHHHHH/rB:d1;s1;;;s2;d5;d4;;d3s4;s5d9;d6s10;s7;s9d13;s8s11;;s12d15;s13s16;s14s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;/rC:;0,1.0089,0;.8707,-.4993,0;2.6039,-.5053,0;4.3603,2.5026,0;.8707,1.5185,0;5.2317,3.0046,0;3.4805,-.0073,0;5.2181,.993,0;1.7371,0,0;4.3535,1.4968,0;1.7414,1.0089,0;6.0962,2.4909,0;6.0894,1.4838,0;3.4848,1.0014,0;7.6426,1.9768,0;2.6125,1.5125,0;7.0561,2.7954,0;7.0451,1.166,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;2.6011,-1.0053,0;3.9282,2.7542,0;.8707,2.0185,0;5.235,3.5046,0;3.9121,-.2597,0;5.2145,.4931,0;8.0164,2.3089,0;8.0119,1.6398,0;
Duplicates	ChEBI4721
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4721.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4721.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4721.sdf