CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186951 (101421)

Formula C₁₇H₁₉NO₄

MW 301.34

InChIKey RIYORZPRGANLCW-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.76

logP 2.4858

PSA 89.79

MR 84.1937

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.98897

PM7_Total_Energy_ev -3712.3082

PM7_Electronic_Energy_ev -25196.20024

PM7_Dipole_Debye 4.49767

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.836

PM7_LUMO_Energy_ev -0.172

PM7_COSMO_Area_square_ang 336.42

PM7_COSMO_Volue_cubic_ang 370.67

PM7_Electron_Affinity_ev 0.172

PM7_Ionization_Energy_ev 8.836

PM7_Energy_Gap_ev 8.664

PM7_Global_Hardness_ev 4.332

PM7_Global_Softness_ev 0.23084025854108955

PM7_Chemical_Potential_ev -4.504

PM7_Electronigativity_ev 4.504

PM7_Back_Donation_Energy_ev -1.083

PM7_Electrophilicity_ev 2.34141458910434

OPENEYE_Name 3-(3,4-dihydroxyphenyl)-~{N}-[2-(4-hydroxyphenyl)ethyl]propanamide

SMILES c1cc(ccc1CCNC(=O)CCc2ccc(c(c2)O)O)O

Canonical_SMILES O=C(CCc1ccc(c(c1)O)O)NCCc1ccc(cc1)O

InChI 1/C17H19NO4/c19-14-5-1-12(2-6-14)9-10-18-17(22)8-4-13-3-7-15(20)16(21)11-13/h1-3,5-7,11,19-21H,4,8-10H2,(H,18,22)/f/h18H

InChI_3D 1S/C17H19NO4/c19-14-5-1-12(2-6-14)9-10-18-17(22)8-4-13-3-7-15(20)16(21)11-13/h1-3,5-7,11,19-21H,4,8-10H2,(H,18,22)

AuxInfo 1/1/N:1,2,3,15,4,5,6,16,14,17,7,8,9,10,11,12,13,18,20,21,22,19/E:(1,2)(5,6)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s6;s7d11;;s8;s9;s13s15;s14;s13s17;d13;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s20;s21;s22;/rC:-.8675,.4975,0;.8675,.4975,0;1.7314,-7.0013,0;-.8675,1.5027,0;.8675,1.5027,0;1.7357,-8.0013,0;-.0038,-7.0039,0;;.866,-6.5,0;0,2.0104,0;.8659,-8.5052,0;-.0082,-8.009,0;.866,-3.5,0;0,-1,0;.866,-5.5,0;.866,-4.5,0;0,-2,0;0,-3,0;1.7321,-3,0;0,3.0104,0;.8703,-9.5051,0;-.8735,-8.5103,0;-1.3001,.2469,0;1.3001,.2469,0;2.164,-6.7506,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1694,-8.25,0;-.4364,-6.7532,0;.5,-1,0;-.5,-1,0;.366,-5.5,0;1.366,-5.5,0;1.366,-4.5,0;.366,-4.5,0;.5,-2,0;-.5,-2,0;-.433,-3.25,0;-.433,3.2604,0;1.3044,-9.7532,0;-.8728,-9.0103,0;

Duplicates ChEBI186951

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186951.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186951.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186951.sdf

Formula	C₁₇H₁₉NO₄
MW	301.34
InChIKey	RIYORZPRGANLCW-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.76
logP	2.4858
PSA	89.79
MR	84.1937
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.98897
PM7_Total_Energy_ev	-3712.3082
PM7_Electronic_Energy_ev	-25196.20024
PM7_Dipole_Debye	4.49767
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.836
PM7_LUMO_Energy_ev	-0.172
PM7_COSMO_Area_square_ang	336.42
PM7_COSMO_Volue_cubic_ang	370.67
PM7_Electron_Affinity_ev	0.172
PM7_Ionization_Energy_ev	8.836
PM7_Energy_Gap_ev	8.664
PM7_Global_Hardness_ev	4.332
PM7_Global_Softness_ev	0.23084025854108955
PM7_Chemical_Potential_ev	-4.504
PM7_Electronigativity_ev	4.504
PM7_Back_Donation_Energy_ev	-1.083
PM7_Electrophilicity_ev	2.34141458910434
OPENEYE_Name	3-(3,4-dihydroxyphenyl)-~{N}-[2-(4-hydroxyphenyl)ethyl]propanamide
SMILES	c1cc(ccc1CCNC(=O)CCc2ccc(c(c2)O)O)O
Canonical_SMILES	O=C(CCc1ccc(c(c1)O)O)NCCc1ccc(cc1)O
InChI	1/C17H19NO4/c19-14-5-1-12(2-6-14)9-10-18-17(22)8-4-13-3-7-15(20)16(21)11-13/h1-3,5-7,11,19-21H,4,8-10H2,(H,18,22)/f/h18H
InChI_3D	1S/C17H19NO4/c19-14-5-1-12(2-6-14)9-10-18-17(22)8-4-13-3-7-15(20)16(21)11-13/h1-3,5-7,11,19-21H,4,8-10H2,(H,18,22)
AuxInfo	1/1/N:1,2,3,15,4,5,6,16,14,17,7,8,9,10,11,12,13,18,20,21,22,19/E:(1,2)(5,6)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s6;s7d11;;s8;s9;s13s15;s14;s13s17;d13;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s20;s21;s22;/rC:-.8675,.4975,0;.8675,.4975,0;1.7314,-7.0013,0;-.8675,1.5027,0;.8675,1.5027,0;1.7357,-8.0013,0;-.0038,-7.0039,0;;.866,-6.5,0;0,2.0104,0;.8659,-8.5052,0;-.0082,-8.009,0;.866,-3.5,0;0,-1,0;.866,-5.5,0;.866,-4.5,0;0,-2,0;0,-3,0;1.7321,-3,0;0,3.0104,0;.8703,-9.5051,0;-.8735,-8.5103,0;-1.3001,.2469,0;1.3001,.2469,0;2.164,-6.7506,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1694,-8.25,0;-.4364,-6.7532,0;.5,-1,0;-.5,-1,0;.366,-5.5,0;1.366,-5.5,0;1.366,-4.5,0;.366,-4.5,0;.5,-2,0;-.5,-2,0;-.433,-3.25,0;-.433,3.2604,0;1.3044,-9.7532,0;-.8728,-9.0103,0;
Duplicates	ChEBI186951
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186951.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186951.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186951.sdf