CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184858_s0 (99548)

Formula C₂₀H₂₅NO₆

MW 375.42

InChIKey BNQYNYAUPJCASI-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.7

logP 1.9339

PSA 94.09

MR 99.6935

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -184.28526

PM7_Total_Energy_ev -4750.47297

PM7_Electronic_Energy_ev -35563.53193

PM7_Dipole_Debye 4.11352

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.474

PM7_LUMO_Energy_ev -1.036

PM7_COSMO_Area_square_ang 409.89

PM7_COSMO_Volue_cubic_ang 452.75

PM7_Electron_Affinity_ev 1.036

PM7_Ionization_Energy_ev 8.474

PM7_Energy_Gap_ev 7.438

PM7_Global_Hardness_ev 3.719

PM7_Global_Softness_ev 0.26888948642108096

PM7_Chemical_Potential_ev -4.755

PM7_Electronigativity_ev 4.755

PM7_Back_Donation_Energy_ev -0.92975

PM7_Electrophilicity_ev 3.0397990051089003

OPENEYE_Name 3-(3,4-dimethoxyphenyl)-~{N}-[2-[(1~{R})-1-hydroxy-3-methoxy-4-oxo-cyclohexa-2,5-dien-1-yl]ethyl]propanamide

SMILES c1cc(c(cc1CCC(=O)NCCC2(C=CC(=O)C(=C2)OC)O)OC)OC

Canonical_SMILES COC1=C[C@@](O)(CCNC(=O)CCc2ccc(c(c2)OC)OC)C=CC1=O

InChI 1/C20H25NO6/c1-25-16-6-4-14(12-17(16)26-2)5-7-19(23)21-11-10-20(24)9-8-15(22)18(13-20)27-3/h4,6,8-9,12-13,24H,5,7,10-11H2,1-3H3,(H,21,23)/f/h21H

InChI_3D 1S/C20H25NO6/c1-25-16-6-4-14(12-17(16)26-2)5-7-19(23)21-11-10-20(24)9-8-15(22)18(13-20)27-3/h4,6,8-9,12-13,24H,5,7,10-11H2,1-3H3,(H,21,23)/t20-/m0/s1

AuxInfo 1/1/N:14,15,16,1,17,2,18,7,8,19,20,3,9,4,11,5,6,10,12,13,21,22,23,24,25,26,27/F:m/rA:52cCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;;d9;s7s10;;s8s9;;;;s4;s12s17;s13;s19;s12s20;d11;d12;s13;s5s14;s6s15;s10s16;s1;s2;s3;s7;s8;s9;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s24;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;8.907,-3.4992,0;8.5654,-2.5593,0;6.9263,-3.155,0;7.278,-4.0966,0;8.2683,-4.2687,0;3.4634,-1.0063,0;7.575,-2.3872,0;-2.3886,3.3732,0;.866,3.5104,0;6.9865,-5.804,0;1.7328,-.0038,0;2.5981,-.505,0;6.0607,-1.51,0;5.1954,-1.0088,0;4.3301,-.5075,0;8.6141,-5.207,0;3.4619,-2.0063,0;8.1727,-.7425,0;-2.3856,2.3732,0;0,3.0104,0;6.6394,-4.8661,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;9.3996,-3.5848,0;8.8864,-2.176,0;6.4337,-3.0694,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;7.4554,-5.6304,0;6.5176,-5.9775,0;7.1601,-6.2729,0;1.9834,.4289,0;1.4822,-.4364,0;2.3475,-.9377,0;2.8487,-.0724,0;5.8101,-1.9427,0;6.3114,-1.0774,0;4.9448,-1.4414,0;5.4461,-.5761,0;4.3309,-.0075,0;8.6651,-.6554,0;

Duplicates ChEBI184858_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184858_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184858_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184858_s0.sdf

Formula	C₂₀H₂₅NO₆
MW	375.42
InChIKey	BNQYNYAUPJCASI-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.7
logP	1.9339
PSA	94.09
MR	99.6935
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-184.28526
PM7_Total_Energy_ev	-4750.47297
PM7_Electronic_Energy_ev	-35563.53193
PM7_Dipole_Debye	4.11352
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.474
PM7_LUMO_Energy_ev	-1.036
PM7_COSMO_Area_square_ang	409.89
PM7_COSMO_Volue_cubic_ang	452.75
PM7_Electron_Affinity_ev	1.036
PM7_Ionization_Energy_ev	8.474
PM7_Energy_Gap_ev	7.438
PM7_Global_Hardness_ev	3.719
PM7_Global_Softness_ev	0.26888948642108096
PM7_Chemical_Potential_ev	-4.755
PM7_Electronigativity_ev	4.755
PM7_Back_Donation_Energy_ev	-0.92975
PM7_Electrophilicity_ev	3.0397990051089003
OPENEYE_Name	3-(3,4-dimethoxyphenyl)-~{N}-[2-[(1~{R})-1-hydroxy-3-methoxy-4-oxo-cyclohexa-2,5-dien-1-yl]ethyl]propanamide
SMILES	c1cc(c(cc1CCC(=O)NCCC2(C=CC(=O)C(=C2)OC)O)OC)OC
Canonical_SMILES	COC1=C[C@@](O)(CCNC(=O)CCc2ccc(c(c2)OC)OC)C=CC1=O
InChI	1/C20H25NO6/c1-25-16-6-4-14(12-17(16)26-2)5-7-19(23)21-11-10-20(24)9-8-15(22)18(13-20)27-3/h4,6,8-9,12-13,24H,5,7,10-11H2,1-3H3,(H,21,23)/f/h21H
InChI_3D	1S/C20H25NO6/c1-25-16-6-4-14(12-17(16)26-2)5-7-19(23)21-11-10-20(24)9-8-15(22)18(13-20)27-3/h4,6,8-9,12-13,24H,5,7,10-11H2,1-3H3,(H,21,23)/t20-/m0/s1
AuxInfo	1/1/N:14,15,16,1,17,2,18,7,8,19,20,3,9,4,11,5,6,10,12,13,21,22,23,24,25,26,27/F:m/rA:52cCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;;d9;s7s10;;s8s9;;;;s4;s12s17;s13;s19;s12s20;d11;d12;s13;s5s14;s6s15;s10s16;s1;s2;s3;s7;s8;s9;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s24;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;8.907,-3.4992,0;8.5654,-2.5593,0;6.9263,-3.155,0;7.278,-4.0966,0;8.2683,-4.2687,0;3.4634,-1.0063,0;7.575,-2.3872,0;-2.3886,3.3732,0;.866,3.5104,0;6.9865,-5.804,0;1.7328,-.0038,0;2.5981,-.505,0;6.0607,-1.51,0;5.1954,-1.0088,0;4.3301,-.5075,0;8.6141,-5.207,0;3.4619,-2.0063,0;8.1727,-.7425,0;-2.3856,2.3732,0;0,3.0104,0;6.6394,-4.8661,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;9.3996,-3.5848,0;8.8864,-2.176,0;6.4337,-3.0694,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;7.4554,-5.6304,0;6.5176,-5.9775,0;7.1601,-6.2729,0;1.9834,.4289,0;1.4822,-.4364,0;2.3475,-.9377,0;2.8487,-.0724,0;5.8101,-1.9427,0;6.3114,-1.0774,0;4.9448,-1.4414,0;5.4461,-.5761,0;4.3309,-.0075,0;8.6651,-.6554,0;
Duplicates	ChEBI184858_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184858_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184858_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184858_s0.sdf