CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193506_t0 (106836)

Formula C₂₀H₂₃NO₅

MW 357.41

InChIKey HEFZDMMFSQMRCH-MPIMZMORNA-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 2.95

logP 3.6304

PSA 80.51

MR 102.197

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.52842

PM7_Total_Energy_ev -4427.68118

PM7_Electronic_Energy_ev -32517.1346

PM7_Dipole_Debye 2.30047

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.222

PM7_LUMO_Energy_ev -0.609

PM7_COSMO_Area_square_ang 399.52

PM7_COSMO_Volue_cubic_ang 435.65

PM7_Electron_Affinity_ev 0.609

PM7_Ionization_Energy_ev 8.222

PM7_Energy_Gap_ev 7.613

PM7_Global_Hardness_ev 3.8065

PM7_Global_Softness_ev 0.2627085248916327

PM7_Chemical_Potential_ev -4.4155

PM7_Electronigativity_ev 4.4155

PM7_Back_Donation_Energy_ev -0.951625

PM7_Electrophilicity_ev 2.5609668002101666

OPENEYE_Name (~{E},1~{Z})-~{N}-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-hydroxy-4-methoxy-phenyl)prop-2-enimidic acid

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

Canonical_SMILES COc1ccc(cc1O)/C=C/C(=N/CCc1ccc(c(c1)OC)OC)/O

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/h23H

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;w15s20;s11;s15;s9s16;s10s17;s12s18;s1;s2;s3;s4;s5;s6;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s22;s23;/rC:;6.9268,-2.0125,0;-.8675,.4975,0;7.7943,-2.51,0;.8675,1.5027,0;6.0593,-3.5152,0;.8675,.4975,0;6.0593,-2.51,0;-.8675,1.5027,0;7.7943,-3.5152,0;0,2.0104,0;6.9268,-4.0229,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;-2.3886,3.3732,0;8.6647,-5.0127,0;6.0608,-5.5229,0;5.194,-2.0088,0;4.3287,-1.5075,0;3.4634,-1.0063,0;0,3.0104,0;4.3316,.4925,0;-2.3856,2.3732,0;8.6618,-4.0127,0;6.9268,-5.0229,0;0,-.5,0;6.9268,-1.5125,0;-1.3001,.2469,0;8.2269,-2.2594,0;1.3012,1.7514,0;5.6255,-3.764,0;1.7321,-.5038,0;2.6003,.995,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;8.1647,-5.0141,0;9.1647,-5.0112,0;8.6662,-5.5127,0;6.3108,-5.9559,0;5.8108,-5.0899,0;5.6278,-5.7729,0;4.9434,-2.4414,0;5.4446,-1.5761,0;4.0781,-1.9402,0;4.5793,-1.0749,0;.433,3.2604,0;4.7642,.2418,0;

Duplicates ChEBI193506_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193506_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193506_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193506_t0.sdf

Formula	C₂₀H₂₃NO₅
MW	357.41
InChIKey	HEFZDMMFSQMRCH-MPIMZMORNA-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	2.95
logP	3.6304
PSA	80.51
MR	102.197
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.52842
PM7_Total_Energy_ev	-4427.68118
PM7_Electronic_Energy_ev	-32517.1346
PM7_Dipole_Debye	2.30047
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.222
PM7_LUMO_Energy_ev	-0.609
PM7_COSMO_Area_square_ang	399.52
PM7_COSMO_Volue_cubic_ang	435.65
PM7_Electron_Affinity_ev	0.609
PM7_Ionization_Energy_ev	8.222
PM7_Energy_Gap_ev	7.613
PM7_Global_Hardness_ev	3.8065
PM7_Global_Softness_ev	0.2627085248916327
PM7_Chemical_Potential_ev	-4.4155
PM7_Electronigativity_ev	4.4155
PM7_Back_Donation_Energy_ev	-0.951625
PM7_Electrophilicity_ev	2.5609668002101666
OPENEYE_Name	(~{E},1~{Z})-~{N}-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-hydroxy-4-methoxy-phenyl)prop-2-enimidic acid
SMILES	c1cc(c(cc1C=CC(=NCCc2ccc(c(c2)OC)OC)O)O)OC
Canonical_SMILES	COc1ccc(cc1O)/C=C/C(=N/CCc1ccc(c(c1)OC)OC)/O
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/h23H
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;w15s20;s11;s15;s9s16;s10s17;s12s18;s1;s2;s3;s4;s5;s6;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s22;s23;/rC:;6.9268,-2.0125,0;-.8675,.4975,0;7.7943,-2.51,0;.8675,1.5027,0;6.0593,-3.5152,0;.8675,.4975,0;6.0593,-2.51,0;-.8675,1.5027,0;7.7943,-3.5152,0;0,2.0104,0;6.9268,-4.0229,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;-2.3886,3.3732,0;8.6647,-5.0127,0;6.0608,-5.5229,0;5.194,-2.0088,0;4.3287,-1.5075,0;3.4634,-1.0063,0;0,3.0104,0;4.3316,.4925,0;-2.3856,2.3732,0;8.6618,-4.0127,0;6.9268,-5.0229,0;0,-.5,0;6.9268,-1.5125,0;-1.3001,.2469,0;8.2269,-2.2594,0;1.3012,1.7514,0;5.6255,-3.764,0;1.7321,-.5038,0;2.6003,.995,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;8.1647,-5.0141,0;9.1647,-5.0112,0;8.6662,-5.5127,0;6.3108,-5.9559,0;5.8108,-5.0899,0;5.6278,-5.7729,0;4.9434,-2.4414,0;5.4446,-1.5761,0;4.0781,-1.9402,0;4.5793,-1.0749,0;.433,3.2604,0;4.7642,.2418,0;
Duplicates	ChEBI193506_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193506_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193506_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193506_t0.sdf