CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190134_s0 (104223)

Formula C₁₇H₁₇NO₄

MW 299.33

InChIKey VATOSFCFMOPAHX-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.05

logP 2.3517

PSA 89.79

MR 83.6505

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.08356

PM7_Total_Energy_ev -3684.64678

PM7_Electronic_Energy_ev -23951.41763

PM7_Dipole_Debye 2.19536

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.206

PM7_LUMO_Energy_ev -0.579

PM7_COSMO_Area_square_ang 335.79

PM7_COSMO_Volue_cubic_ang 361.15

PM7_Electron_Affinity_ev 0.579

PM7_Ionization_Energy_ev 9.206

PM7_Energy_Gap_ev 8.627

PM7_Global_Hardness_ev 4.3135

PM7_Global_Softness_ev 0.2318303002202388

PM7_Chemical_Potential_ev -4.8925

PM7_Electronigativity_ev 4.8925

PM7_Back_Donation_Energy_ev -1.078375

PM7_Electrophilicity_ev 2.7746095108380664

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

SMILES c1cc(ccc1C=CC(=O)NCC(c2ccc(cc2)O)O)O

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

InChI 1/C17H17NO4/c19-14-6-1-12(2-7-14)3-10-17(22)18-11-16(21)13-4-8-15(20)9-5-13/h1-10,16,19-21H,11H2,(H,18,22)/f/h18H

InChI_3D 1S/C17H17NO4/c19-14-6-1-12(2-7-14)3-10-17(22)18-11-16(21)13-4-8-15(20)9-5-13/h1-10,16,19-21H,11H2,(H,18,22)/b10-3+/t16-/m0/s1

AuxInfo 1/1/N:1,2,13,3,4,5,6,7,8,14,16,9,10,11,12,17,15,18,20,21,22,19/E:(1,2)(4,5)(6,7)(8,9)/F:m/E:m/rA:39cCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;w13;s14;;s10s16;s15s16;d15;s11;s12;s17;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s16;s16;s17;s18;s20;s21;s22;/rC:-.8675,.4975,0;.8675,.4975,0;2.5996,-6.4975,0;.8646,-6.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.5996,-7.5027,0;.8646,-7.5027,0;;1.7321,-6,0;0,2.0104,0;1.7321,-8.0104,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;1.7321,-4,0;1.7321,-5,0;1.7321,-3,0;0,-3,0;0,3.0104,0;1.7321,-9.0104,0;.7321,-5,0;-1.3001,.2469,0;1.3001,.2469,0;3.0322,-6.2469,0;.4319,-6.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0333,-7.7514,0;.4308,-7.7514,0;-.433,-1.25,0;1.299,-1.25,0;1.2321,-4,0;2.2321,-4,0;2.2321,-5,0;2.1651,-2.75,0;-.433,3.2604,0;2.1651,-9.2604,0;.4821,-4.567,0;

Duplicates ChEBI190134_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190134_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190134_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190134_s0.sdf

Formula	C₁₇H₁₇NO₄
MW	299.33
InChIKey	VATOSFCFMOPAHX-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.05
logP	2.3517
PSA	89.79
MR	83.6505
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.08356
PM7_Total_Energy_ev	-3684.64678
PM7_Electronic_Energy_ev	-23951.41763
PM7_Dipole_Debye	2.19536
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.206
PM7_LUMO_Energy_ev	-0.579
PM7_COSMO_Area_square_ang	335.79
PM7_COSMO_Volue_cubic_ang	361.15
PM7_Electron_Affinity_ev	0.579
PM7_Ionization_Energy_ev	9.206
PM7_Energy_Gap_ev	8.627
PM7_Global_Hardness_ev	4.3135
PM7_Global_Softness_ev	0.2318303002202388
PM7_Chemical_Potential_ev	-4.8925
PM7_Electronigativity_ev	4.8925
PM7_Back_Donation_Energy_ev	-1.078375
PM7_Electrophilicity_ev	2.7746095108380664
OPENEYE_Name	(~{E})-~{N}-[(2~{R})-2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(4-hydroxyphenyl)prop-2-enamide
SMILES	c1cc(ccc1C=CC(=O)NCC(c2ccc(cc2)O)O)O
Canonical_SMILES	O=C(NC[C@@H](c1ccc(cc1)O)O)/C=C/c1ccc(cc1)O
InChI	1/C17H17NO4/c19-14-6-1-12(2-7-14)3-10-17(22)18-11-16(21)13-4-8-15(20)9-5-13/h1-10,16,19-21H,11H2,(H,18,22)/f/h18H
InChI_3D	1S/C17H17NO4/c19-14-6-1-12(2-7-14)3-10-17(22)18-11-16(21)13-4-8-15(20)9-5-13/h1-10,16,19-21H,11H2,(H,18,22)/b10-3+/t16-/m0/s1
AuxInfo	1/1/N:1,2,13,3,4,5,6,7,8,14,16,9,10,11,12,17,15,18,20,21,22,19/E:(1,2)(4,5)(6,7)(8,9)/F:m/E:m/rA:39cCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;w13;s14;;s10s16;s15s16;d15;s11;s12;s17;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s16;s16;s17;s18;s20;s21;s22;/rC:-.8675,.4975,0;.8675,.4975,0;2.5996,-6.4975,0;.8646,-6.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.5996,-7.5027,0;.8646,-7.5027,0;;1.7321,-6,0;0,2.0104,0;1.7321,-8.0104,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;1.7321,-4,0;1.7321,-5,0;1.7321,-3,0;0,-3,0;0,3.0104,0;1.7321,-9.0104,0;.7321,-5,0;-1.3001,.2469,0;1.3001,.2469,0;3.0322,-6.2469,0;.4319,-6.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0333,-7.7514,0;.4308,-7.7514,0;-.433,-1.25,0;1.299,-1.25,0;1.2321,-4,0;2.2321,-4,0;2.2321,-5,0;2.1651,-2.75,0;-.433,3.2604,0;2.1651,-9.2604,0;.4821,-4.567,0;
Duplicates	ChEBI190134_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190134_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190134_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190134_s0.sdf