CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189949 (104057)

Formula C₂₀H₂₅NO₅

MW 359.42

InChIKey LWHXZVRTKCUGPN-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.33

logP 3.1004

PSA 77.02

MR 99.6237

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -162.82494

PM7_Total_Energy_ev -4456.00565

PM7_Electronic_Energy_ev -34062.64542

PM7_Dipole_Debye 3.45436

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.441

PM7_LUMO_Energy_ev -0.005

PM7_COSMO_Area_square_ang 396.78

PM7_COSMO_Volue_cubic_ang 448.49

PM7_Electron_Affinity_ev 0.005

PM7_Ionization_Energy_ev 8.441

PM7_Energy_Gap_ev 8.436

PM7_Global_Hardness_ev 4.218

PM7_Global_Softness_ev 0.2370791844476055

PM7_Chemical_Potential_ev -4.223

PM7_Electronigativity_ev 4.223

PM7_Back_Donation_Energy_ev -1.0545

PM7_Electrophilicity_ev 2.1140029634898054

OPENEYE_Name ~{N}-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-hydroxy-4-methoxy-phenyl)propanamide

SMILES c1cc(c(cc1CCC(=O)NCCc2ccc(c(c2)OC)OC)O)OC

Canonical_SMILES COc1ccc(cc1O)CCC(=O)NCCc1ccc(c(c1)OC)OC

InChI 1/C20H25NO5/c1-24-17-7-4-14(12-16(17)22)6-9-20(23)21-11-10-15-5-8-18(25-2)19(13-15)26-3/h4-5,7-8,12-13,22H,6,9-11H2,1-3H3,(H,21,23)/f/h21H

InChI_3D 1S/C20H25NO5/c1-24-17-7-4-14(12-16(17)22)6-9-20(23)21-11-10-15-5-8-18(25-2)19(13-15)26-3/h4-5,7-8,12-13,22H,6,9-11H2,1-3H3,(H,21,23)

AuxInfo 1/1/N:14,15,16,1,2,17,3,4,19,18,20,5,6,7,8,11,9,10,12,13,21,23,22,24,25,26/F:m/rA:51nCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;;;;;s7;s8;s13s17;s18;s13s20;d13;s11;s9s14;s10s15;s12s16;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;/rC:;5.2006,2.9925,0;-.8675,.4975,0;5.2064,3.9925,0;.8675,1.5027,0;3.4654,2.9976,0;.8675,.4975,0;4.3345,2.4925,0;-.8675,1.5027,0;4.3373,4.4976,0;0,2.0104,0;3.4624,4.0027,0;3.4634,-1.0063,0;-2.3886,3.3732,0;5.2121,5.9925,0;2.6007,5.5052,0;1.7328,-.0038,0;4.333,1.4925,0;2.5981,-.505,0;4.3316,.4925,0;4.3301,-.5075,0;3.4619,-2.0063,0;0,3.0104,0;-2.3856,2.3732,0;4.3431,5.4976,0;2.5978,4.5052,0;0,-.5,0;5.6328,2.7412,0;-1.3001,.2469,0;5.6405,4.2406,0;1.3012,1.7514,0;3.0324,2.7476,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;5.4595,5.5581,0;4.9646,6.427,0;5.6465,6.24,0;3.1007,5.5038,0;2.1008,5.5067,0;2.6022,6.0052,0;1.9834,.4289,0;1.4822,-.4364,0;3.833,1.4932,0;4.833,1.4917,0;2.3475,-.9377,0;2.8487,-.0724,0;3.8316,.4932,0;4.8316,.4918,0;4.7628,-.7582,0;.433,3.2604,0;

Duplicates ChEBI189949

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189949.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189949.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189949.sdf

Formula	C₂₀H₂₅NO₅
MW	359.42
InChIKey	LWHXZVRTKCUGPN-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.33
logP	3.1004
PSA	77.02
MR	99.6237
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-162.82494
PM7_Total_Energy_ev	-4456.00565
PM7_Electronic_Energy_ev	-34062.64542
PM7_Dipole_Debye	3.45436
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.441
PM7_LUMO_Energy_ev	-0.005
PM7_COSMO_Area_square_ang	396.78
PM7_COSMO_Volue_cubic_ang	448.49
PM7_Electron_Affinity_ev	0.005
PM7_Ionization_Energy_ev	8.441
PM7_Energy_Gap_ev	8.436
PM7_Global_Hardness_ev	4.218
PM7_Global_Softness_ev	0.2370791844476055
PM7_Chemical_Potential_ev	-4.223
PM7_Electronigativity_ev	4.223
PM7_Back_Donation_Energy_ev	-1.0545
PM7_Electrophilicity_ev	2.1140029634898054
OPENEYE_Name	~{N}-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-hydroxy-4-methoxy-phenyl)propanamide
SMILES	c1cc(c(cc1CCC(=O)NCCc2ccc(c(c2)OC)OC)O)OC
Canonical_SMILES	COc1ccc(cc1O)CCC(=O)NCCc1ccc(c(c1)OC)OC
InChI	1/C20H25NO5/c1-24-17-7-4-14(12-16(17)22)6-9-20(23)21-11-10-15-5-8-18(25-2)19(13-15)26-3/h4-5,7-8,12-13,22H,6,9-11H2,1-3H3,(H,21,23)/f/h21H
InChI_3D	1S/C20H25NO5/c1-24-17-7-4-14(12-16(17)22)6-9-20(23)21-11-10-15-5-8-18(25-2)19(13-15)26-3/h4-5,7-8,12-13,22H,6,9-11H2,1-3H3,(H,21,23)
AuxInfo	1/1/N:14,15,16,1,2,17,3,4,19,18,20,5,6,7,8,11,9,10,12,13,21,23,22,24,25,26/F:m/rA:51nCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;;;;;s7;s8;s13s17;s18;s13s20;d13;s11;s9s14;s10s15;s12s16;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;/rC:;5.2006,2.9925,0;-.8675,.4975,0;5.2064,3.9925,0;.8675,1.5027,0;3.4654,2.9976,0;.8675,.4975,0;4.3345,2.4925,0;-.8675,1.5027,0;4.3373,4.4976,0;0,2.0104,0;3.4624,4.0027,0;3.4634,-1.0063,0;-2.3886,3.3732,0;5.2121,5.9925,0;2.6007,5.5052,0;1.7328,-.0038,0;4.333,1.4925,0;2.5981,-.505,0;4.3316,.4925,0;4.3301,-.5075,0;3.4619,-2.0063,0;0,3.0104,0;-2.3856,2.3732,0;4.3431,5.4976,0;2.5978,4.5052,0;0,-.5,0;5.6328,2.7412,0;-1.3001,.2469,0;5.6405,4.2406,0;1.3012,1.7514,0;3.0324,2.7476,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;5.4595,5.5581,0;4.9646,6.427,0;5.6465,6.24,0;3.1007,5.5038,0;2.1008,5.5067,0;2.6022,6.0052,0;1.9834,.4289,0;1.4822,-.4364,0;3.833,1.4932,0;4.833,1.4917,0;2.3475,-.9377,0;2.8487,-.0724,0;3.8316,.4932,0;4.8316,.4918,0;4.7628,-.7582,0;.433,3.2604,0;
Duplicates	ChEBI189949
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189949.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189949.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189949.sdf