CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191069_p0 (104928)

Formula C₁₈H₂₃NO₃

MW 301.38

InChIKey RMLXCDMTGWSEOU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.09

logP 3.4356

PSA 39.72

MR 87.7867

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.89886

PM7_Total_Energy_ev -3592.01396

PM7_Electronic_Energy_ev -25836.2638

PM7_Dipole_Debye 2.52063

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.362

PM7_LUMO_Energy_ev 0.118

PM7_COSMO_Area_square_ang 357.23

PM7_COSMO_Volue_cubic_ang 388.29

PM7_Electron_Affinity_ev -0.118

PM7_Ionization_Energy_ev 8.362

PM7_Energy_Gap_ev 8.48

PM7_Global_Hardness_ev 4.24

PM7_Global_Softness_ev 0.2358490566037736

PM7_Chemical_Potential_ev -4.122

PM7_Electronigativity_ev 4.122

PM7_Back_Donation_Energy_ev -1.06

PM7_Electrophilicity_ev 2.0036419811320756

OPENEYE_Name 2-(2,5-dimethoxyphenyl)-~{N}-[(2-methoxyphenyl)methyl]ethanamine

SMILES c1ccc(c(c1)CNCCc2cc(ccc2OC)OC)OC

Canonical_SMILES COc1ccc(c(c1)CCNCc1ccccc1OC)OC

InChI 1/C18H23NO3/c1-20-16-8-9-18(22-3)14(12-16)10-11-19-13-15-6-4-5-7-17(15)21-2/h4-9,12,19H,10-11,13H2,1-3H3

InChI_3D 1S/C18H23NO3/c1-20-16-8-9-18(22-3)14(12-16)10-11-19-13-15-6-4-5-7-17(15)21-2/h4-9,12,19H,10-11,13H2,1-3H3

AuxInfo 1/0/N:13,14,15,1,2,3,4,5,6,16,18,7,17,9,8,10,11,12,19,20,21,22/rA:45nCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;s5d7;d4s8;s6d9;;;;s9;s8;s16;s17s18;s10s13;s11s14;s12s15;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;2.6262,7.5027,0;1.7527,7.0052,0;3.4848,5.995,0;.8675,1.5027,0;2.6113,5.4976,0;3.4878,6.9951,0;0,2.0104,0;1.7409,6.0001,0;5.2198,6.9848,0;-.866,3.5104,0;.0088,6.0104,0;2.6084,4.4976,0;1.735,2.0001,0;2.6054,3.4976,0;2.6025,2.4976,0;4.3568,7.4899,0;0,3.0104,0;.8719,5.5053,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.6299,8.0027,0;1.3219,7.259,0;3.9167,5.7431,0;4.9673,6.5533,0;5.4724,7.4164,0;5.6514,6.7323,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;.2614,6.4419,0;-.2437,5.5788,0;-.4227,6.2629,0;2.1084,4.4991,0;3.1084,4.4961,0;1.4863,2.4339,0;1.9837,1.5664,0;3.1054,3.4961,0;2.1054,3.4991,0;3.0348,2.2463,0;

Duplicates ChEBI191069_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191069_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191069_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191069_p0.sdf

Formula	C₁₈H₂₃NO₃
MW	301.38
InChIKey	RMLXCDMTGWSEOU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.09
logP	3.4356
PSA	39.72
MR	87.7867
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.89886
PM7_Total_Energy_ev	-3592.01396
PM7_Electronic_Energy_ev	-25836.2638
PM7_Dipole_Debye	2.52063
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.362
PM7_LUMO_Energy_ev	0.118
PM7_COSMO_Area_square_ang	357.23
PM7_COSMO_Volue_cubic_ang	388.29
PM7_Electron_Affinity_ev	-0.118
PM7_Ionization_Energy_ev	8.362
PM7_Energy_Gap_ev	8.48
PM7_Global_Hardness_ev	4.24
PM7_Global_Softness_ev	0.2358490566037736
PM7_Chemical_Potential_ev	-4.122
PM7_Electronigativity_ev	4.122
PM7_Back_Donation_Energy_ev	-1.06
PM7_Electrophilicity_ev	2.0036419811320756
OPENEYE_Name	2-(2,5-dimethoxyphenyl)-~{N}-[(2-methoxyphenyl)methyl]ethanamine
SMILES	c1ccc(c(c1)CNCCc2cc(ccc2OC)OC)OC
Canonical_SMILES	COc1ccc(c(c1)CCNCc1ccccc1OC)OC
InChI	1/C18H23NO3/c1-20-16-8-9-18(22-3)14(12-16)10-11-19-13-15-6-4-5-7-17(15)21-2/h4-9,12,19H,10-11,13H2,1-3H3
InChI_3D	1S/C18H23NO3/c1-20-16-8-9-18(22-3)14(12-16)10-11-19-13-15-6-4-5-7-17(15)21-2/h4-9,12,19H,10-11,13H2,1-3H3
AuxInfo	1/0/N:13,14,15,1,2,3,4,5,6,16,18,7,17,9,8,10,11,12,19,20,21,22/rA:45nCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;s5d7;d4s8;s6d9;;;;s9;s8;s16;s17s18;s10s13;s11s14;s12s15;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;2.6262,7.5027,0;1.7527,7.0052,0;3.4848,5.995,0;.8675,1.5027,0;2.6113,5.4976,0;3.4878,6.9951,0;0,2.0104,0;1.7409,6.0001,0;5.2198,6.9848,0;-.866,3.5104,0;.0088,6.0104,0;2.6084,4.4976,0;1.735,2.0001,0;2.6054,3.4976,0;2.6025,2.4976,0;4.3568,7.4899,0;0,3.0104,0;.8719,5.5053,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.6299,8.0027,0;1.3219,7.259,0;3.9167,5.7431,0;4.9673,6.5533,0;5.4724,7.4164,0;5.6514,6.7323,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;.2614,6.4419,0;-.2437,5.5788,0;-.4227,6.2629,0;2.1084,4.4991,0;3.1084,4.4961,0;1.4863,2.4339,0;1.9837,1.5664,0;3.1054,3.4961,0;2.1054,3.4991,0;3.0348,2.2463,0;
Duplicates	ChEBI191069_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191069_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191069_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191069_p0.sdf