CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5266 (2222)

Formula C₂₀H₂₁NO₃

MW 323.39

InChIKey JOJJOVBSZOUHPU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.87

logP 4.0458

PSA 40.58

MR 95.479

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.62753

PM7_Total_Energy_ev -3810.32864

PM7_Electronic_Energy_ev -30718.10674

PM7_Dipole_Debye 5.22662

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.502

PM7_LUMO_Energy_ev -0.972

PM7_COSMO_Area_square_ang 328.97

PM7_COSMO_Volue_cubic_ang 407.06

PM7_Electron_Affinity_ev 0.972

PM7_Ionization_Energy_ev 8.502

PM7_Energy_Gap_ev 7.53

PM7_Global_Hardness_ev 3.765

PM7_Global_Softness_ev 0.2656042496679947

PM7_Chemical_Potential_ev -4.737

PM7_Electronigativity_ev 4.737

PM7_Back_Donation_Energy_ev -0.94125

PM7_Electrophilicity_ev 2.9799693227091635

OPENEYE_Name 3-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-quinoline

SMILES c1ccc2c(c1)c(c(cn2)CCc3ccc(c(c3)OC)OC)OC

Canonical_SMILES COc1ccc(cc1OC)CCc1cnc2c(c1OC)cccc2

InChI 1/C20H21NO3/c1-22-18-11-9-14(12-19(18)23-2)8-10-15-13-21-17-7-5-4-6-16(17)20(15)24-3/h4-7,9,11-13H,8,10H2,1-3H3

InChI_3D 1S/C20H21NO3/c1-22-18-11-9-14(12-19(18)23-2)8-10-15-13-21-17-7-5-4-6-16(17)20(15)24-3/h4-7,9,11-13H,8,10H2,1-3H3

AuxInfo 1/0/N:16,17,18,1,2,3,5,19,4,20,6,7,8,10,11,9,12,13,14,15,21,22,23,24/rA:45nCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d3;s4d7;s8;d5s9;s6;s7d13;s9d11;;;;s10;s11s19;d8s12;s13s16;s14s17;s15s18;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;/rC:;0,1.0089,0;.8707,-.4993,0;6.9397,-1.028,0;.8707,1.5185,0;7.8051,-1.5291,0;6.0659,-2.527,0;3.4848,1.0014,0;1.7371,0,0;6.0701,-1.5219,0;3.4805,-.0073,0;1.7414,1.0089,0;7.8009,-2.5343,0;6.9313,-3.0384,0;2.6039,-.5053,0;9.533,-2.5364,0;7.7911,-4.5419,0;3.4574,-2.7601,0;5.2069,-1.017,0;4.3437,-.5122,0;2.6125,1.5125,0;8.6663,-3.0353,0;6.9272,-4.0383,0;2.5941,-2.2553,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;6.9418,-.528,0;.8707,2.0185,0;8.2388,-1.2803,0;5.6312,-2.774,0;3.9191,1.2491,0;9.7824,-2.9697,0;9.2835,-2.1031,0;9.9663,-2.2869,0;8.0429,-4.11,0;7.5393,-4.9739,0;8.2231,-4.7937,0;3.7098,-2.3285,0;3.889,-3.0125,0;3.205,-3.1917,0;4.9545,-1.4486,0;5.4593,-.5854,0;4.5961,-.0805,0;4.0913,-.9438,0;

Duplicates ChEBI5266

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5266.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5266.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5266.sdf

Formula	C₂₀H₂₁NO₃
MW	323.39
InChIKey	JOJJOVBSZOUHPU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.87
logP	4.0458
PSA	40.58
MR	95.479
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.62753
PM7_Total_Energy_ev	-3810.32864
PM7_Electronic_Energy_ev	-30718.10674
PM7_Dipole_Debye	5.22662
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.502
PM7_LUMO_Energy_ev	-0.972
PM7_COSMO_Area_square_ang	328.97
PM7_COSMO_Volue_cubic_ang	407.06
PM7_Electron_Affinity_ev	0.972
PM7_Ionization_Energy_ev	8.502
PM7_Energy_Gap_ev	7.53
PM7_Global_Hardness_ev	3.765
PM7_Global_Softness_ev	0.2656042496679947
PM7_Chemical_Potential_ev	-4.737
PM7_Electronigativity_ev	4.737
PM7_Back_Donation_Energy_ev	-0.94125
PM7_Electrophilicity_ev	2.9799693227091635
OPENEYE_Name	3-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-quinoline
SMILES	c1ccc2c(c1)c(c(cn2)CCc3ccc(c(c3)OC)OC)OC
Canonical_SMILES	COc1ccc(cc1OC)CCc1cnc2c(c1OC)cccc2
InChI	1/C20H21NO3/c1-22-18-11-9-14(12-19(18)23-2)8-10-15-13-21-17-7-5-4-6-16(17)20(15)24-3/h4-7,9,11-13H,8,10H2,1-3H3
InChI_3D	1S/C20H21NO3/c1-22-18-11-9-14(12-19(18)23-2)8-10-15-13-21-17-7-5-4-6-16(17)20(15)24-3/h4-7,9,11-13H,8,10H2,1-3H3
AuxInfo	1/0/N:16,17,18,1,2,3,5,19,4,20,6,7,8,10,11,9,12,13,14,15,21,22,23,24/rA:45nCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d3;s4d7;s8;d5s9;s6;s7d13;s9d11;;;;s10;s11s19;d8s12;s13s16;s14s17;s15s18;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;/rC:;0,1.0089,0;.8707,-.4993,0;6.9397,-1.028,0;.8707,1.5185,0;7.8051,-1.5291,0;6.0659,-2.527,0;3.4848,1.0014,0;1.7371,0,0;6.0701,-1.5219,0;3.4805,-.0073,0;1.7414,1.0089,0;7.8009,-2.5343,0;6.9313,-3.0384,0;2.6039,-.5053,0;9.533,-2.5364,0;7.7911,-4.5419,0;3.4574,-2.7601,0;5.2069,-1.017,0;4.3437,-.5122,0;2.6125,1.5125,0;8.6663,-3.0353,0;6.9272,-4.0383,0;2.5941,-2.2553,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;6.9418,-.528,0;.8707,2.0185,0;8.2388,-1.2803,0;5.6312,-2.774,0;3.9191,1.2491,0;9.7824,-2.9697,0;9.2835,-2.1031,0;9.9663,-2.2869,0;8.0429,-4.11,0;7.5393,-4.9739,0;8.2231,-4.7937,0;3.7098,-2.3285,0;3.889,-3.0125,0;3.205,-3.1917,0;4.9545,-1.4486,0;5.4593,-.5854,0;4.5961,-.0805,0;4.0913,-.9438,0;
Duplicates	ChEBI5266
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5266.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5266.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5266.sdf