CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193369_s0 (106717)

Formula C₁₇H₁₇NO₅

MW 315.33

InChIKey WFSBMHVPEBWUPR-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.39

logP 2.0573

PSA 110.02

MR 85.6735

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -152.81228

PM7_Total_Energy_ev -3979.77955

PM7_Electronic_Energy_ev -26001.72981

PM7_Dipole_Debye 3.92571

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.974

PM7_LUMO_Energy_ev -0.719

PM7_COSMO_Area_square_ang 345.18

PM7_COSMO_Volue_cubic_ang 371.99

PM7_Electron_Affinity_ev 0.719

PM7_Ionization_Energy_ev 8.974

PM7_Energy_Gap_ev 8.255

PM7_Global_Hardness_ev 4.1275

PM7_Global_Softness_ev 0.24227740763173833

PM7_Chemical_Potential_ev -4.8465

PM7_Electronigativity_ev 4.8465

PM7_Back_Donation_Energy_ev -1.031875

PM7_Electrophilicity_ev 2.8453739854633557

OPENEYE_Name (~{E})-3-(3,4-dihydroxyphenyl)-~{N}-[(2~{R})-2-hydroxy-2-(4-hydroxyphenyl)ethyl]prop-2-enamide

SMILES c1cc(c(cc1C=CC(=O)NCC(c2ccc(cc2)O)O)O)O

Canonical_SMILES O=C(NC[C@@H](c1ccc(cc1)O)O)/C=C/c1ccc(c(c1)O)O

InChI 1/C17H17NO5/c19-13-5-3-12(4-6-13)16(22)10-18-17(23)8-2-11-1-7-14(20)15(21)9-11/h1-9,16,19-22H,10H2,(H,18,23)/f/h18H

InChI_3D 1S/C17H17NO5/c19-13-5-3-12(4-6-13)16(22)10-18-17(23)8-2-11-1-7-14(20)15(21)9-11/h1-9,16,19-22H,10H2,(H,18,23)/b8-2+/t16-/m0/s1

AuxInfo 1/1/N:1,13,2,3,5,6,4,14,7,16,8,9,10,11,12,17,15,18,20,21,22,23,19/E:(3,4)(5,6)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1d7;s2d3;s5d6;s4;s7d11;s8;w13;s14;;s9s16;s15s16;d15;s10;s11;s12;s17;s1;s2;s3;s4;s5;s6;s7;s13;s14;s16;s16;s17;s18;s20;s21;s22;s23;/rC:;7.7928,-.51,0;6.9231,-2.0113,0;-.8675,.4975,0;8.6626,-1.0139,0;7.7929,-2.5152,0;.8675,1.5027,0;.8675,.4975,0;6.9275,-1.0113,0;8.6671,-2.019,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;5.1969,-.0088,0;6.0622,-.51,0;4.3316,.4925,0;3.4634,-1.0063,0;9.5324,-2.5203,0;-1.735,2.0001,0;0,3.0104,0;5.5609,-1.3753,0;0,-.5,0;7.7928,-.01,0;6.4894,-2.2601,0;-1.3001,.2469,0;9.0953,-.7632,0;7.7907,-3.0152,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;4.9463,-.4414,0;5.4475,.4239,0;6.3128,-.0774,0;4.3323,.9925,0;9.9658,-2.2709,0;-2.1673,1.7489,0;-.433,3.2604,0;5.0609,-1.3746,0;

Duplicates ChEBI193369_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193369_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193369_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193369_s0.sdf

Formula	C₁₇H₁₇NO₅
MW	315.33
InChIKey	WFSBMHVPEBWUPR-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.39
logP	2.0573
PSA	110.02
MR	85.6735
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-152.81228
PM7_Total_Energy_ev	-3979.77955
PM7_Electronic_Energy_ev	-26001.72981
PM7_Dipole_Debye	3.92571
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.974
PM7_LUMO_Energy_ev	-0.719
PM7_COSMO_Area_square_ang	345.18
PM7_COSMO_Volue_cubic_ang	371.99
PM7_Electron_Affinity_ev	0.719
PM7_Ionization_Energy_ev	8.974
PM7_Energy_Gap_ev	8.255
PM7_Global_Hardness_ev	4.1275
PM7_Global_Softness_ev	0.24227740763173833
PM7_Chemical_Potential_ev	-4.8465
PM7_Electronigativity_ev	4.8465
PM7_Back_Donation_Energy_ev	-1.031875
PM7_Electrophilicity_ev	2.8453739854633557
OPENEYE_Name	(~{E})-3-(3,4-dihydroxyphenyl)-~{N}-[(2~{R})-2-hydroxy-2-(4-hydroxyphenyl)ethyl]prop-2-enamide
SMILES	c1cc(c(cc1C=CC(=O)NCC(c2ccc(cc2)O)O)O)O
Canonical_SMILES	O=C(NC[C@@H](c1ccc(cc1)O)O)/C=C/c1ccc(c(c1)O)O
InChI	1/C17H17NO5/c19-13-5-3-12(4-6-13)16(22)10-18-17(23)8-2-11-1-7-14(20)15(21)9-11/h1-9,16,19-22H,10H2,(H,18,23)/f/h18H
InChI_3D	1S/C17H17NO5/c19-13-5-3-12(4-6-13)16(22)10-18-17(23)8-2-11-1-7-14(20)15(21)9-11/h1-9,16,19-22H,10H2,(H,18,23)/b8-2+/t16-/m0/s1
AuxInfo	1/1/N:1,13,2,3,5,6,4,14,7,16,8,9,10,11,12,17,15,18,20,21,22,23,19/E:(3,4)(5,6)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1d7;s2d3;s5d6;s4;s7d11;s8;w13;s14;;s9s16;s15s16;d15;s10;s11;s12;s17;s1;s2;s3;s4;s5;s6;s7;s13;s14;s16;s16;s17;s18;s20;s21;s22;s23;/rC:;7.7928,-.51,0;6.9231,-2.0113,0;-.8675,.4975,0;8.6626,-1.0139,0;7.7929,-2.5152,0;.8675,1.5027,0;.8675,.4975,0;6.9275,-1.0113,0;8.6671,-2.019,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;5.1969,-.0088,0;6.0622,-.51,0;4.3316,.4925,0;3.4634,-1.0063,0;9.5324,-2.5203,0;-1.735,2.0001,0;0,3.0104,0;5.5609,-1.3753,0;0,-.5,0;7.7928,-.01,0;6.4894,-2.2601,0;-1.3001,.2469,0;9.0953,-.7632,0;7.7907,-3.0152,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;4.9463,-.4414,0;5.4475,.4239,0;6.3128,-.0774,0;4.3323,.9925,0;9.9658,-2.2709,0;-2.1673,1.7489,0;-.433,3.2604,0;5.0609,-1.3746,0;
Duplicates	ChEBI193369_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193369_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193369_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193369_s0.sdf