CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183416 (98230)

Formula C₂₀H₂₉NO₂

MW 315.45

InChIKey VVRNYAJXAUQHEN-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 52

Rotat_Bonds 13

Unbranched_Chain 11

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.89

logP 4.9147

PSA 49.33

MR 97.9757

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.22114

PM7_Total_Energy_ev -3625.3245

PM7_Electronic_Energy_ev -25947.61502

PM7_Dipole_Debye 2.97413

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.05

PM7_LUMO_Energy_ev -0.443

PM7_COSMO_Area_square_ang 407.88

PM7_COSMO_Volue_cubic_ang 436.29

PM7_Electron_Affinity_ev 0.443

PM7_Ionization_Energy_ev 9.05

PM7_Energy_Gap_ev 8.607

PM7_Global_Hardness_ev 4.3035

PM7_Global_Softness_ev 0.23236900197513652

PM7_Chemical_Potential_ev -4.7465

PM7_Electronigativity_ev 4.7465

PM7_Back_Donation_Energy_ev -1.075875

PM7_Electrophilicity_ev 2.6175510921343093

OPENEYE_Name (2~{E},4~{E})-~{N}-[2-(4-hydroxyphenyl)ethyl]dodeca-2,4-dienamide

SMILES c1cc(ccc1CCNC(=O)C=CC=CCCCCCCC)O

Canonical_SMILES CCCCCCC/C=C/C=C/C(=O)NCCc1ccc(cc1)O

InChI 1/C20H29NO2/c1-2-3-4-5-6-7-8-9-10-11-20(23)21-17-16-18-12-14-19(22)15-13-18/h8-15,22H,2-7,16-17H2,1H3,(H,21,23)/f/h21H

InChI_3D 1S/C20H29NO2/c1-2-3-4-5-6-7-8-9-10-11-20(23)21-17-16-18-12-14-19(22)15-13-18/h8-15,22H,2-7,16-17H2,1H3,(H,21,23)/b9-8+,11-10+

AuxInfo 1/1/N:12,15,17,19,18,16,14,10,9,7,8,1,2,3,4,13,20,5,6,11,21,23,22/E:(12,13)(14,15)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;w7;s7;w9;s8;;s5;s10;s12;s14;s15;s16;s17s18;s13;s11s20;d11;s6;s1;s2;s3;s4;s7;s8;s9;s10;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.7321,-5,0;-.866,-4.5,0;-1.7321,-6,0;-2.5981,-6.5,0;-.866,-3.5,0;-2.5981,-13.5,0;0,-1,0;-2.5981,-7.5,0;-2.5981,-12.5,0;-2.5981,-8.5,0;-2.5981,-11.5,0;-2.5981,-9.5,0;-2.5981,-10.5,0;0,-2,0;0,-3,0;-1.7321,-3,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1651,-4.75,0;-.433,-4.75,0;-1.299,-6.25,0;-3.0311,-6.25,0;-2.0981,-13.5,0;-3.0981,-13.5,0;-2.5981,-14,0;.5,-1,0;-.5,-1,0;-2.0981,-7.5,0;-3.0981,-7.5,0;-3.0981,-12.5,0;-2.0981,-12.5,0;-2.0981,-8.5,0;-3.0981,-8.5,0;-3.0981,-11.5,0;-2.0981,-11.5,0;-2.0981,-9.5,0;-3.0981,-9.5,0;-3.0981,-10.5,0;-2.0981,-10.5,0;.5,-2,0;-.5,-2,0;.433,-3.25,0;-.433,3.2604,0;

Duplicates ChEBI183416

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183416.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183416.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183416.sdf

Formula	C₂₀H₂₉NO₂
MW	315.45
InChIKey	VVRNYAJXAUQHEN-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	52
Rotat_Bonds	13
Unbranched_Chain	11
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.89
logP	4.9147
PSA	49.33
MR	97.9757
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.22114
PM7_Total_Energy_ev	-3625.3245
PM7_Electronic_Energy_ev	-25947.61502
PM7_Dipole_Debye	2.97413
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.05
PM7_LUMO_Energy_ev	-0.443
PM7_COSMO_Area_square_ang	407.88
PM7_COSMO_Volue_cubic_ang	436.29
PM7_Electron_Affinity_ev	0.443
PM7_Ionization_Energy_ev	9.05
PM7_Energy_Gap_ev	8.607
PM7_Global_Hardness_ev	4.3035
PM7_Global_Softness_ev	0.23236900197513652
PM7_Chemical_Potential_ev	-4.7465
PM7_Electronigativity_ev	4.7465
PM7_Back_Donation_Energy_ev	-1.075875
PM7_Electrophilicity_ev	2.6175510921343093
OPENEYE_Name	(2~{E},4~{E})-~{N}-[2-(4-hydroxyphenyl)ethyl]dodeca-2,4-dienamide
SMILES	c1cc(ccc1CCNC(=O)C=CC=CCCCCCCC)O
Canonical_SMILES	CCCCCCC/C=C/C=C/C(=O)NCCc1ccc(cc1)O
InChI	1/C20H29NO2/c1-2-3-4-5-6-7-8-9-10-11-20(23)21-17-16-18-12-14-19(22)15-13-18/h8-15,22H,2-7,16-17H2,1H3,(H,21,23)/f/h21H
InChI_3D	1S/C20H29NO2/c1-2-3-4-5-6-7-8-9-10-11-20(23)21-17-16-18-12-14-19(22)15-13-18/h8-15,22H,2-7,16-17H2,1H3,(H,21,23)/b9-8+,11-10+
AuxInfo	1/1/N:12,15,17,19,18,16,14,10,9,7,8,1,2,3,4,13,20,5,6,11,21,23,22/E:(12,13)(14,15)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;w7;s7;w9;s8;;s5;s10;s12;s14;s15;s16;s17s18;s13;s11s20;d11;s6;s1;s2;s3;s4;s7;s8;s9;s10;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.7321,-5,0;-.866,-4.5,0;-1.7321,-6,0;-2.5981,-6.5,0;-.866,-3.5,0;-2.5981,-13.5,0;0,-1,0;-2.5981,-7.5,0;-2.5981,-12.5,0;-2.5981,-8.5,0;-2.5981,-11.5,0;-2.5981,-9.5,0;-2.5981,-10.5,0;0,-2,0;0,-3,0;-1.7321,-3,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1651,-4.75,0;-.433,-4.75,0;-1.299,-6.25,0;-3.0311,-6.25,0;-2.0981,-13.5,0;-3.0981,-13.5,0;-2.5981,-14,0;.5,-1,0;-.5,-1,0;-2.0981,-7.5,0;-3.0981,-7.5,0;-3.0981,-12.5,0;-2.0981,-12.5,0;-2.0981,-8.5,0;-3.0981,-8.5,0;-3.0981,-11.5,0;-2.0981,-11.5,0;-2.0981,-9.5,0;-3.0981,-9.5,0;-3.0981,-10.5,0;-2.0981,-10.5,0;.5,-2,0;-.5,-2,0;.433,-3.25,0;-.433,3.2604,0;
Duplicates	ChEBI183416
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183416.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183416.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183416.sdf