CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103174_p0 (3282)

Formula C₁₉H₂₃NO₄

MW 329.4

InChIKey OWIUDKUSGBYAAU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.48

logP 3.9206

PSA 62.94

MR 95.2944

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.46655

PM7_Total_Energy_ev -4009.40131

PM7_Electronic_Energy_ev -31699.5247

PM7_Dipole_Debye 4.38481

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.803

PM7_LUMO_Energy_ev -0.27

PM7_COSMO_Area_square_ang 348.71

PM7_COSMO_Volue_cubic_ang 417.95

PM7_Electron_Affinity_ev 0.27

PM7_Ionization_Energy_ev 8.803

PM7_Energy_Gap_ev 8.533

PM7_Global_Hardness_ev 4.2665

PM7_Global_Softness_ev 0.23438415563107934

PM7_Chemical_Potential_ev -4.5365

PM7_Electronigativity_ev 4.5365

PM7_Back_Donation_Energy_ev -1.066625

PM7_Electrophilicity_ev 2.411793302472753

OPENEYE_Name (~{E})-3-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-en-1-amine

SMILES c1cc(ccc1C=C(c2cc(c(c(c2)OC)OC)OC)CN)OC

Canonical_SMILES COc1ccc(cc1)/C=C(c1cc(OC)c(c(c1)OC)OC)/CN

InChI 1/C19H23NO4/c1-21-16-7-5-13(6-8-16)9-15(12-20)14-10-17(22-2)19(24-4)18(11-14)23-3/h5-11H,12,20H2,1-4H3

InChI_3D 1S/C19H23NO4/c1-21-16-7-5-13(6-8-16)9-15(12-20)14-10-17(22-2)19(24-4)18(11-14)23-3/h5-11H,12,20H2,1-4H3/b15-9-

AuxInfo 1/0/N:15,16,17,18,1,2,3,4,13,5,6,19,7,8,14,9,10,11,12,20,21,22,23,24/E:(2,3)(5,6)(7,8)(10,11)(17,18)(22,23)/rA:47nCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s6;s3d4;s5;d6;d10s11;s7;s8w13;;;;;s14;s19;s9s15;s10s16;s11s17;s12s18;s1;s2;s3;s4;s5;s6;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7335,-3.7475,0;-.0015,-3.7475,0;;.866,-3.25,0;0,2.0104,0;1.7335,-4.7527,0;-.0015,-4.7527,0;.866,-5.2604,0;0,-1.75,0;.866,-2.25,0;-.866,3.5104,0;4.1162,-5.1207,0;-1.7335,-4.7476,0;1.7321,-6.7604,0;1.7321,-1.75,0;2.5981,-1.25,0;0,3.0104,0;3.2516,-5.6232,0;-.869,-5.2501,0;.866,-6.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1662,-3.4969,0;-.4341,-3.4969,0;-.433,-2,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;3.8649,-4.6884,0;4.3675,-5.5529,0;4.5485,-4.8694,0;-1.4822,-4.3153,0;-1.9848,-5.1799,0;-2.1658,-4.4963,0;1.4821,-7.1934,0;1.9821,-6.3274,0;2.1651,-7.0104,0;1.9821,-2.183,0;1.4821,-1.317,0;3.0311,-1.5,0;2.5981,-.75,0;

Duplicates CHEMBL103174_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103174_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103174_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103174_p0.sdf

Formula	C₁₉H₂₃NO₄
MW	329.4
InChIKey	OWIUDKUSGBYAAU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.48
logP	3.9206
PSA	62.94
MR	95.2944
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.46655
PM7_Total_Energy_ev	-4009.40131
PM7_Electronic_Energy_ev	-31699.5247
PM7_Dipole_Debye	4.38481
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.803
PM7_LUMO_Energy_ev	-0.27
PM7_COSMO_Area_square_ang	348.71
PM7_COSMO_Volue_cubic_ang	417.95
PM7_Electron_Affinity_ev	0.27
PM7_Ionization_Energy_ev	8.803
PM7_Energy_Gap_ev	8.533
PM7_Global_Hardness_ev	4.2665
PM7_Global_Softness_ev	0.23438415563107934
PM7_Chemical_Potential_ev	-4.5365
PM7_Electronigativity_ev	4.5365
PM7_Back_Donation_Energy_ev	-1.066625
PM7_Electrophilicity_ev	2.411793302472753
OPENEYE_Name	(~{E})-3-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-en-1-amine
SMILES	c1cc(ccc1C=C(c2cc(c(c(c2)OC)OC)OC)CN)OC
Canonical_SMILES	COc1ccc(cc1)/C=C(c1cc(OC)c(c(c1)OC)OC)/CN
InChI	1/C19H23NO4/c1-21-16-7-5-13(6-8-16)9-15(12-20)14-10-17(22-2)19(24-4)18(11-14)23-3/h5-11H,12,20H2,1-4H3
InChI_3D	1S/C19H23NO4/c1-21-16-7-5-13(6-8-16)9-15(12-20)14-10-17(22-2)19(24-4)18(11-14)23-3/h5-11H,12,20H2,1-4H3/b15-9-
AuxInfo	1/0/N:15,16,17,18,1,2,3,4,13,5,6,19,7,8,14,9,10,11,12,20,21,22,23,24/E:(2,3)(5,6)(7,8)(10,11)(17,18)(22,23)/rA:47nCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s6;s3d4;s5;d6;d10s11;s7;s8w13;;;;;s14;s19;s9s15;s10s16;s11s17;s12s18;s1;s2;s3;s4;s5;s6;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7335,-3.7475,0;-.0015,-3.7475,0;;.866,-3.25,0;0,2.0104,0;1.7335,-4.7527,0;-.0015,-4.7527,0;.866,-5.2604,0;0,-1.75,0;.866,-2.25,0;-.866,3.5104,0;4.1162,-5.1207,0;-1.7335,-4.7476,0;1.7321,-6.7604,0;1.7321,-1.75,0;2.5981,-1.25,0;0,3.0104,0;3.2516,-5.6232,0;-.869,-5.2501,0;.866,-6.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1662,-3.4969,0;-.4341,-3.4969,0;-.433,-2,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;3.8649,-4.6884,0;4.3675,-5.5529,0;4.5485,-4.8694,0;-1.4822,-4.3153,0;-1.9848,-5.1799,0;-2.1658,-4.4963,0;1.4821,-7.1934,0;1.9821,-6.3274,0;2.1651,-7.0104,0;1.9821,-2.183,0;1.4821,-1.317,0;3.0311,-1.5,0;2.5981,-.75,0;
Duplicates	CHEMBL103174_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103174_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103174_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103174_p0.sdf