CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31030_p0 (9067)

Formula C₂₀H₂₆N₂O₂

MW 326.44

InChIKey QFRVOGLOHJOHAY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.09

logP 3.5259

PSA 43.38

MR 96.2457

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.78653

PM7_Total_Energy_ev -3769.55248

PM7_Electronic_Energy_ev -31577.99975

PM7_Dipole_Debye 1.47119

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.685

PM7_LUMO_Energy_ev -0.007

PM7_COSMO_Area_square_ang 353.55

PM7_COSMO_Volue_cubic_ang 421.81

PM7_Electron_Affinity_ev 0.007

PM7_Ionization_Energy_ev 8.685

PM7_Energy_Gap_ev 8.678

PM7_Global_Hardness_ev 4.339

PM7_Global_Softness_ev 0.23046784973496198

PM7_Chemical_Potential_ev -4.346

PM7_Electronigativity_ev 4.346

PM7_Back_Donation_Energy_ev -1.08475

PM7_Electrophilicity_ev 2.1765056464623185

OPENEYE_Name 2-[(6~{S})-6-(3,4-dimethoxyphenyl)-7,8-dihydro-5~{H}-quinolin-6-yl]-~{N}-methyl-ethanamine

SMILES c1cc2c(nc1)CCC(C2)(c3ccc(c(c3)OC)OC)CCNC

Canonical_SMILES CNCC[C@@]1(CCc2c(C1)cccn2)c1ccc(c(c1)OC)OC

InChI 1/C20H26N2O2/c1-21-12-10-20(9-8-17-15(14-20)5-4-11-22-17)16-6-7-18(23-2)19(13-16)24-3/h4-7,11,13,21H,8-10,12,14H2,1-3H3

InChI_3D 1S/C20H26N2O2/c1-21-12-10-20(9-8-17-15(14-20)5-4-11-22-17)16-6-7-18(23-2)19(13-16)24-3/h4-7,11,13,21H,8-10,12,14H2,1-3H3/t20-/m1/s1

AuxInfo 1/0/N:16,17,18,1,2,3,4,13,14,19,6,20,5,12,8,7,11,9,10,15,22,21,23,24/rA:50cCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s3d5;s2;s4;s5d9;d8;s8;s11;s13;s7s12s14;;;;s15;s19;d6s11;s16s20;s9s17;s10s18;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s22;/rC:3.4805,-.0073,0;2.6039,-.5053,0;-1.5796,-1.8226,0;-1.9238,-2.7615,0;.0512,-2.4153,0;3.4848,1.0014,0;-.5953,-1.6456,0;1.7371,0,0;-1.2773,-3.5312,0;-.2865,-3.362,0;1.7414,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;0,1.0089,0;;-4.3357,-.1191,0;-2.6069,-4.6413,0;.0151,-5.0676,0;-1.7237,.3022,0;-2.7087,.4749,0;2.6125,1.5125,0;-3.6937,.6476,0;-1.6216,-4.4701,0;.3566,-4.1278,0;3.9121,-.2597,0;2.6011,-1.0053,0;-1.9011,-1.4398,0;-2.4163,-2.8479,0;.5433,-2.3268,0;3.9191,1.2491,0;1.1923,-.8822,0;.55,-.8829,0;.5486,1.9009,0;1.1928,1.9009,0;-.4922,.9211,0;-.1729,1.4781,0;-4.719,.2019,0;-3.9524,-.4401,0;-4.6567,-.5024,0;-2.6925,-4.1487,0;-2.5213,-5.1339,0;-3.0995,-4.7269,0;-.4548,-4.8969,0;.485,-5.2384,0;-.1557,-5.5376,0;-1.8101,-.1903,0;-1.6374,.7947,0;-2.6223,.9674,0;-2.795,-.0176,0;-3.8651,1.1172,0;

Duplicates ChEBI31030_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31030_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31030_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31030_p0.sdf

Formula	C₂₀H₂₆N₂O₂
MW	326.44
InChIKey	QFRVOGLOHJOHAY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.09
logP	3.5259
PSA	43.38
MR	96.2457
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.78653
PM7_Total_Energy_ev	-3769.55248
PM7_Electronic_Energy_ev	-31577.99975
PM7_Dipole_Debye	1.47119
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.685
PM7_LUMO_Energy_ev	-0.007
PM7_COSMO_Area_square_ang	353.55
PM7_COSMO_Volue_cubic_ang	421.81
PM7_Electron_Affinity_ev	0.007
PM7_Ionization_Energy_ev	8.685
PM7_Energy_Gap_ev	8.678
PM7_Global_Hardness_ev	4.339
PM7_Global_Softness_ev	0.23046784973496198
PM7_Chemical_Potential_ev	-4.346
PM7_Electronigativity_ev	4.346
PM7_Back_Donation_Energy_ev	-1.08475
PM7_Electrophilicity_ev	2.1765056464623185
OPENEYE_Name	2-[(6~{S})-6-(3,4-dimethoxyphenyl)-7,8-dihydro-5~{H}-quinolin-6-yl]-~{N}-methyl-ethanamine
SMILES	c1cc2c(nc1)CCC(C2)(c3ccc(c(c3)OC)OC)CCNC
Canonical_SMILES	CNCC[C@@]1(CCc2c(C1)cccn2)c1ccc(c(c1)OC)OC
InChI	1/C20H26N2O2/c1-21-12-10-20(9-8-17-15(14-20)5-4-11-22-17)16-6-7-18(23-2)19(13-16)24-3/h4-7,11,13,21H,8-10,12,14H2,1-3H3
InChI_3D	1S/C20H26N2O2/c1-21-12-10-20(9-8-17-15(14-20)5-4-11-22-17)16-6-7-18(23-2)19(13-16)24-3/h4-7,11,13,21H,8-10,12,14H2,1-3H3/t20-/m1/s1
AuxInfo	1/0/N:16,17,18,1,2,3,4,13,14,19,6,20,5,12,8,7,11,9,10,15,22,21,23,24/rA:50cCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s3d5;s2;s4;s5d9;d8;s8;s11;s13;s7s12s14;;;;s15;s19;d6s11;s16s20;s9s17;s10s18;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s22;/rC:3.4805,-.0073,0;2.6039,-.5053,0;-1.5796,-1.8226,0;-1.9238,-2.7615,0;.0512,-2.4153,0;3.4848,1.0014,0;-.5953,-1.6456,0;1.7371,0,0;-1.2773,-3.5312,0;-.2865,-3.362,0;1.7414,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;0,1.0089,0;;-4.3357,-.1191,0;-2.6069,-4.6413,0;.0151,-5.0676,0;-1.7237,.3022,0;-2.7087,.4749,0;2.6125,1.5125,0;-3.6937,.6476,0;-1.6216,-4.4701,0;.3566,-4.1278,0;3.9121,-.2597,0;2.6011,-1.0053,0;-1.9011,-1.4398,0;-2.4163,-2.8479,0;.5433,-2.3268,0;3.9191,1.2491,0;1.1923,-.8822,0;.55,-.8829,0;.5486,1.9009,0;1.1928,1.9009,0;-.4922,.9211,0;-.1729,1.4781,0;-4.719,.2019,0;-3.9524,-.4401,0;-4.6567,-.5024,0;-2.6925,-4.1487,0;-2.5213,-5.1339,0;-3.0995,-4.7269,0;-.4548,-4.8969,0;.485,-5.2384,0;-.1557,-5.5376,0;-1.8101,-.1903,0;-1.6374,.7947,0;-2.6223,.9674,0;-2.795,-.0176,0;-3.8651,1.1172,0;
Duplicates	ChEBI31030_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31030_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31030_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31030_p0.sdf