CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193506_t1 (106837)

Formula C₂₀H₂₃NO₅

MW 357.41

InChIKey HEFZDMMFSQMRCH-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 10

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 2.9

logP 3.181

PSA 77.02

MR 99.9417

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.35381

PM7_Total_Energy_ev -4428.3338

PM7_Electronic_Energy_ev -32924.30051

PM7_Dipole_Debye 6.5866

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.782

PM7_LUMO_Energy_ev -0.492

PM7_COSMO_Area_square_ang 393.93

PM7_COSMO_Volue_cubic_ang 437.69

PM7_Electron_Affinity_ev 0.492

PM7_Ionization_Energy_ev 8.782

PM7_Energy_Gap_ev 8.29

PM7_Global_Hardness_ev 4.145

PM7_Global_Softness_ev 0.24125452352231605

PM7_Chemical_Potential_ev -4.637

PM7_Electronigativity_ev 4.637

PM7_Back_Donation_Energy_ev -1.03625

PM7_Electrophilicity_ev 2.593699517490953

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

SMILES c1cc(c(cc1C=CC(=O)NCCc2ccc(c(c2)OC)OC)O)OC

Canonical_SMILES COc1ccc(cc1O)/C=C/C(=O)NCCc1ccc(c(c1)OC)OC

InChI 1/C20H23NO5/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/h4-9,12-13,22H,10-11H2,1-3H3,(H,21,23)/f/h21H

InChI_3D 1S/C20H23NO5/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/h4-9,12-13,22H,10-11H2,1-3H3,(H,21,23)/b9-6+

AuxInfo 1/1/N:16,17,18,1,2,13,3,4,14,19,20,5,6,7,8,11,9,10,12,15,21,22,23,24,25,26/F:m/rA:49nCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;s7;w13;s14;;;;s8;s19;s15s20;s11;d15;s9s16;s10s17;s12s18;s1;s2;s3;s4;s5;s6;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s22;/rC:;5.202,3.9925,0;-.8675,.4975,0;5.2078,4.9925,0;.8675,1.5027,0;3.4669,3.9976,0;.8675,.4975,0;4.3359,3.4925,0;-.8675,1.5027,0;4.3387,5.4976,0;0,2.0104,0;3.4639,5.0027,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;-2.3886,3.3732,0;5.2135,6.9925,0;2.6022,6.5052,0;4.3345,2.4925,0;4.333,1.4925,0;4.3316,.4925,0;0,3.0104,0;3.4634,-1.0063,0;-2.3856,2.3732,0;4.3446,6.4976,0;2.5993,5.5052,0;0,-.5,0;5.6343,3.7412,0;-1.3001,.2469,0;5.6419,5.2406,0;1.3012,1.7514,0;3.0339,3.7476,0;1.7321,-.5038,0;2.6003,.995,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;5.461,6.5581,0;4.9661,7.427,0;5.648,7.24,0;3.1022,6.5038,0;2.1022,6.5067,0;2.6036,7.0052,0;3.8345,2.4932,0;4.8345,2.4917,0;3.833,1.4932,0;4.833,1.4917,0;4.7642,.2418,0;.433,3.2604,0;

Duplicates ChEBI193506_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193506_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193506_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193506_t1.sdf

Formula	C₂₀H₂₃NO₅
MW	357.41
InChIKey	HEFZDMMFSQMRCH-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	10
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	2.9
logP	3.181
PSA	77.02
MR	99.9417
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.35381
PM7_Total_Energy_ev	-4428.3338
PM7_Electronic_Energy_ev	-32924.30051
PM7_Dipole_Debye	6.5866
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.782
PM7_LUMO_Energy_ev	-0.492
PM7_COSMO_Area_square_ang	393.93
PM7_COSMO_Volue_cubic_ang	437.69
PM7_Electron_Affinity_ev	0.492
PM7_Ionization_Energy_ev	8.782
PM7_Energy_Gap_ev	8.29
PM7_Global_Hardness_ev	4.145
PM7_Global_Softness_ev	0.24125452352231605
PM7_Chemical_Potential_ev	-4.637
PM7_Electronigativity_ev	4.637
PM7_Back_Donation_Energy_ev	-1.03625
PM7_Electrophilicity_ev	2.593699517490953
OPENEYE_Name	(~{E})-~{N}-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-hydroxy-4-methoxy-phenyl)prop-2-enamide
SMILES	c1cc(c(cc1C=CC(=O)NCCc2ccc(c(c2)OC)OC)O)OC
Canonical_SMILES	COc1ccc(cc1O)/C=C/C(=O)NCCc1ccc(c(c1)OC)OC
InChI	1/C20H23NO5/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/h4-9,12-13,22H,10-11H2,1-3H3,(H,21,23)/f/h21H
InChI_3D	1S/C20H23NO5/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/h4-9,12-13,22H,10-11H2,1-3H3,(H,21,23)/b9-6+
AuxInfo	1/1/N:16,17,18,1,2,13,3,4,14,19,20,5,6,7,8,11,9,10,12,15,21,22,23,24,25,26/F:m/rA:49nCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;s7;w13;s14;;;;s8;s19;s15s20;s11;d15;s9s16;s10s17;s12s18;s1;s2;s3;s4;s5;s6;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s22;/rC:;5.202,3.9925,0;-.8675,.4975,0;5.2078,4.9925,0;.8675,1.5027,0;3.4669,3.9976,0;.8675,.4975,0;4.3359,3.4925,0;-.8675,1.5027,0;4.3387,5.4976,0;0,2.0104,0;3.4639,5.0027,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;-2.3886,3.3732,0;5.2135,6.9925,0;2.6022,6.5052,0;4.3345,2.4925,0;4.333,1.4925,0;4.3316,.4925,0;0,3.0104,0;3.4634,-1.0063,0;-2.3856,2.3732,0;4.3446,6.4976,0;2.5993,5.5052,0;0,-.5,0;5.6343,3.7412,0;-1.3001,.2469,0;5.6419,5.2406,0;1.3012,1.7514,0;3.0339,3.7476,0;1.7321,-.5038,0;2.6003,.995,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;5.461,6.5581,0;4.9661,7.427,0;5.648,7.24,0;3.1022,6.5038,0;2.1022,6.5067,0;2.6036,7.0052,0;3.8345,2.4932,0;4.8345,2.4917,0;3.833,1.4932,0;4.833,1.4917,0;4.7642,.2418,0;.433,3.2604,0;
Duplicates	ChEBI193506_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193506_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193506_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193506_t1.sdf