CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102274_p0 (2420)

Formula C₁₉H₂₅NO₂

MW 299.41

InChIKey UCMBNCAZQUWZLT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.57

logP 4.0806

PSA 44.48

MR 90.9734

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.27941

PM7_Total_Energy_ev -3447.39068

PM7_Electronic_Energy_ev -26487.93576

PM7_Dipole_Debye 1.75822

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.278

PM7_LUMO_Energy_ev 0.09

PM7_COSMO_Area_square_ang 355.3

PM7_COSMO_Volue_cubic_ang 396.29

PM7_Electron_Affinity_ev -0.09

PM7_Ionization_Energy_ev 8.278

PM7_Energy_Gap_ev 8.368

PM7_Global_Hardness_ev 4.184

PM7_Global_Softness_ev 0.2390057361376673

PM7_Chemical_Potential_ev -4.094

PM7_Electronigativity_ev 4.094

PM7_Back_Donation_Energy_ev -1.046

PM7_Electrophilicity_ev 2.0029679732313577

OPENEYE_Name 2-[2,5-dimethoxy-4-(3-phenylpropyl)phenyl]ethanamine

SMILES c1ccc(cc1)CCCc2cc(c(cc2OC)CCN)OC

Canonical_SMILES NCCc1cc(OC)c(cc1OC)CCCc1ccccc1

InChI 1/C19H25NO2/c1-21-18-14-17(11-12-20)19(22-2)13-16(18)10-6-9-15-7-4-3-5-8-15/h3-5,7-8,13-14H,6,9-12,20H2,1-2H3

InChI_3D 1S/C19H25NO2/c1-21-18-14-17(11-12-20)19(22-2)13-16(18)10-6-9-15-7-4-3-5-8-15/h3-5,7-8,13-14H,6,9-12,20H2,1-2H3

AuxInfo 1/0/N:13,14,1,2,3,18,4,5,15,16,17,19,6,7,8,9,10,11,12,20,21,22/E:(4,5)(7,8)/rA:47nCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;s7;d7s9;s6d10;;;s8;s9;s10;s15s16;s17;s19;s11s13;s12s14;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8698,6.5143,0;.8697,7.5117,0;0,2.0104,0;0,6.0104,0;-.0001,8.0156,0;.8653,6.5117,0;-.8743,7.5194,0;2.3781,4.6345,0;-2.6063,7.5219,0;0,3.0104,0;0,5.0104,0;.0043,9.0155,0;0,4.0104,0;.0087,10.0155,0;.0131,11.0155,0;2.3796,5.6345,0;-1.7396,8.0207,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3024,6.2636,0;1.3034,7.7604,0;1.8781,4.6352,0;2.8781,4.6337,0;2.3774,4.1345,0;-2.8557,7.9553,0;-2.357,7.0885,0;-3.0397,7.2725,0;.5,3.0104,0;-.5,3.0104,0;-.5,5.0104,0;.5,5.0104,0;.5043,9.0133,0;-.4957,9.0177,0;.5,4.0104,0;-.5,4.0104,0;.5087,10.0133,0;-.4913,10.0177,0;.4472,11.2636,0;-.4188,11.2674,0;

Duplicates CHEMBL102274_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102274_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102274_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102274_p0.sdf

Formula	C₁₉H₂₅NO₂
MW	299.41
InChIKey	UCMBNCAZQUWZLT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.57
logP	4.0806
PSA	44.48
MR	90.9734
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.27941
PM7_Total_Energy_ev	-3447.39068
PM7_Electronic_Energy_ev	-26487.93576
PM7_Dipole_Debye	1.75822
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.278
PM7_LUMO_Energy_ev	0.09
PM7_COSMO_Area_square_ang	355.3
PM7_COSMO_Volue_cubic_ang	396.29
PM7_Electron_Affinity_ev	-0.09
PM7_Ionization_Energy_ev	8.278
PM7_Energy_Gap_ev	8.368
PM7_Global_Hardness_ev	4.184
PM7_Global_Softness_ev	0.2390057361376673
PM7_Chemical_Potential_ev	-4.094
PM7_Electronigativity_ev	4.094
PM7_Back_Donation_Energy_ev	-1.046
PM7_Electrophilicity_ev	2.0029679732313577
OPENEYE_Name	2-[2,5-dimethoxy-4-(3-phenylpropyl)phenyl]ethanamine
SMILES	c1ccc(cc1)CCCc2cc(c(cc2OC)CCN)OC
Canonical_SMILES	NCCc1cc(OC)c(cc1OC)CCCc1ccccc1
InChI	1/C19H25NO2/c1-21-18-14-17(11-12-20)19(22-2)13-16(18)10-6-9-15-7-4-3-5-8-15/h3-5,7-8,13-14H,6,9-12,20H2,1-2H3
InChI_3D	1S/C19H25NO2/c1-21-18-14-17(11-12-20)19(22-2)13-16(18)10-6-9-15-7-4-3-5-8-15/h3-5,7-8,13-14H,6,9-12,20H2,1-2H3
AuxInfo	1/0/N:13,14,1,2,3,18,4,5,15,16,17,19,6,7,8,9,10,11,12,20,21,22/E:(4,5)(7,8)/rA:47nCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;s7;d7s9;s6d10;;;s8;s9;s10;s15s16;s17;s19;s11s13;s12s14;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8698,6.5143,0;.8697,7.5117,0;0,2.0104,0;0,6.0104,0;-.0001,8.0156,0;.8653,6.5117,0;-.8743,7.5194,0;2.3781,4.6345,0;-2.6063,7.5219,0;0,3.0104,0;0,5.0104,0;.0043,9.0155,0;0,4.0104,0;.0087,10.0155,0;.0131,11.0155,0;2.3796,5.6345,0;-1.7396,8.0207,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3024,6.2636,0;1.3034,7.7604,0;1.8781,4.6352,0;2.8781,4.6337,0;2.3774,4.1345,0;-2.8557,7.9553,0;-2.357,7.0885,0;-3.0397,7.2725,0;.5,3.0104,0;-.5,3.0104,0;-.5,5.0104,0;.5,5.0104,0;.5043,9.0133,0;-.4957,9.0177,0;.5,4.0104,0;-.5,4.0104,0;.5087,10.0133,0;-.4913,10.0177,0;.4472,11.2636,0;-.4188,11.2674,0;
Duplicates	CHEMBL102274_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102274_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102274_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102274_p0.sdf