CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3005_p0 (968)

Formula C₁₉H₂₅NO₃

MW 315.41

InChIKey LTXRLUQBZWBCGH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.7

logP 3.3869

PSA 30.93

MR 92.688

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.01584

PM7_Total_Energy_ev -3741.67988

PM7_Electronic_Energy_ev -30711.76527

PM7_Dipole_Debye 1.50602

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.404

PM7_LUMO_Energy_ev 0.391

PM7_COSMO_Area_square_ang 325.84

PM7_COSMO_Volue_cubic_ang 420.31

PM7_Electron_Affinity_ev -0.391

PM7_Ionization_Energy_ev 8.404

PM7_Energy_Gap_ev 8.795

PM7_Global_Hardness_ev 4.3975

PM7_Global_Softness_ev 0.2274019329164298

PM7_Chemical_Potential_ev -4.0065

PM7_Electronigativity_ev 4.0065

PM7_Back_Donation_Energy_ev -1.099375

PM7_Electrophilicity_ev 1.8251327174530982

OPENEYE_Name ~{N}-[(3,4-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)-~{N}-methyl-ethanamine

SMILES c1cc(ccc1CCN(C)Cc2ccc(c(c2)OC)OC)OC

Canonical_SMILES COc1ccc(cc1)CCN(Cc1ccc(c(c1)OC)OC)C

InChI 1/C19H25NO3/c1-20(12-11-15-5-8-17(21-2)9-6-15)14-16-7-10-18(22-3)19(13-16)23-4/h5-10,13H,11-12,14H2,1-4H3

InChI_3D 1S/C19H25NO3/c1-20(12-11-15-5-8-17(21-2)9-6-15)14-16-7-10-18(22-3)19(13-16)23-4/h5-10,13H,11-12,14H2,1-4H3

AuxInfo 1/0/N:13,14,15,16,1,2,3,4,5,6,17,19,7,18,8,9,10,11,12,20,21,22,23/E:(5,6)(8,9)/rA:48cCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s6;s7d11;;;;;s8;s9;s17;s13s18s19;s10s14;s11s15;s12s16;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-1.7335,-5,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5974,-5.5038,0;-2.6033,-3.4987,0;;-1.7321,-4,0;0,2.0104,0;-3.4686,-5.0025,0;-3.476,-3.9974,0;.866,-3.5,0;-.866,3.5104,0;-4.328,-6.5063,0;-5.2081,-3.9999,0;0,-1,0;-.866,-3.5,0;0,-2,0;0,-3,0;0,3.0104,0;-4.3324,-5.5063,0;-4.3428,-3.4986,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3001,-5.2494,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.5959,-6.0038,0;-2.6026,-2.9987,0;.616,-3.933,0;1.116,-3.067,0;1.299,-3.75,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-3.828,-6.5041,0;-4.828,-6.5085,0;-4.3258,-7.0063,0;-4.9574,-4.4325,0;-5.4587,-3.5672,0;-5.6407,-4.2505,0;.5,-1,0;-.5,-1,0;-1.116,-3.067,0;-.616,-3.933,0;.5,-2,0;-.5,-2,0;

Duplicates ChEBI3005_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3005_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3005_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3005_p0.sdf

Formula	C₁₉H₂₅NO₃
MW	315.41
InChIKey	LTXRLUQBZWBCGH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.7
logP	3.3869
PSA	30.93
MR	92.688
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.01584
PM7_Total_Energy_ev	-3741.67988
PM7_Electronic_Energy_ev	-30711.76527
PM7_Dipole_Debye	1.50602
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.404
PM7_LUMO_Energy_ev	0.391
PM7_COSMO_Area_square_ang	325.84
PM7_COSMO_Volue_cubic_ang	420.31
PM7_Electron_Affinity_ev	-0.391
PM7_Ionization_Energy_ev	8.404
PM7_Energy_Gap_ev	8.795
PM7_Global_Hardness_ev	4.3975
PM7_Global_Softness_ev	0.2274019329164298
PM7_Chemical_Potential_ev	-4.0065
PM7_Electronigativity_ev	4.0065
PM7_Back_Donation_Energy_ev	-1.099375
PM7_Electrophilicity_ev	1.8251327174530982
OPENEYE_Name	~{N}-[(3,4-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)-~{N}-methyl-ethanamine
SMILES	c1cc(ccc1CCN(C)Cc2ccc(c(c2)OC)OC)OC
Canonical_SMILES	COc1ccc(cc1)CCN(Cc1ccc(c(c1)OC)OC)C
InChI	1/C19H25NO3/c1-20(12-11-15-5-8-17(21-2)9-6-15)14-16-7-10-18(22-3)19(13-16)23-4/h5-10,13H,11-12,14H2,1-4H3
InChI_3D	1S/C19H25NO3/c1-20(12-11-15-5-8-17(21-2)9-6-15)14-16-7-10-18(22-3)19(13-16)23-4/h5-10,13H,11-12,14H2,1-4H3
AuxInfo	1/0/N:13,14,15,16,1,2,3,4,5,6,17,19,7,18,8,9,10,11,12,20,21,22,23/E:(5,6)(8,9)/rA:48cCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s6;s7d11;;;;;s8;s9;s17;s13s18s19;s10s14;s11s15;s12s16;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-1.7335,-5,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5974,-5.5038,0;-2.6033,-3.4987,0;;-1.7321,-4,0;0,2.0104,0;-3.4686,-5.0025,0;-3.476,-3.9974,0;.866,-3.5,0;-.866,3.5104,0;-4.328,-6.5063,0;-5.2081,-3.9999,0;0,-1,0;-.866,-3.5,0;0,-2,0;0,-3,0;0,3.0104,0;-4.3324,-5.5063,0;-4.3428,-3.4986,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3001,-5.2494,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.5959,-6.0038,0;-2.6026,-2.9987,0;.616,-3.933,0;1.116,-3.067,0;1.299,-3.75,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-3.828,-6.5041,0;-4.828,-6.5085,0;-4.3258,-7.0063,0;-4.9574,-4.4325,0;-5.4587,-3.5672,0;-5.6407,-4.2505,0;.5,-1,0;-.5,-1,0;-1.116,-3.067,0;-.616,-3.933,0;.5,-2,0;-.5,-2,0;
Duplicates	ChEBI3005_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3005_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3005_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3005_p0.sdf