CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187808 (102208)

Formula C₂₃H₃₅NO₂

MW 357.54

InChIKey ZDNHCXMAEKVLGG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 26

Number_Rings 0

Number_Bonds 60

Rotat_Bonds 16

Unbranched_Chain 17

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.94

logP 6.58898

PSA 50.09

MR 111.813

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.39831

PM7_Total_Energy_ev -4073.65451

PM7_Electronic_Energy_ev -36933.51704

PM7_Dipole_Debye 4.22551

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.558

PM7_LUMO_Energy_ev -0.602

PM7_COSMO_Area_square_ang 399.02

PM7_COSMO_Volue_cubic_ang 538.24

PM7_Electron_Affinity_ev 0.602

PM7_Ionization_Energy_ev 9.558

PM7_Energy_Gap_ev 8.956

PM7_Global_Hardness_ev 4.478

PM7_Global_Softness_ev 0.2233139794551139

PM7_Chemical_Potential_ev -5.08

PM7_Electronigativity_ev 5.08

PM7_Back_Donation_Energy_ev -1.1195

PM7_Electrophilicity_ev 2.8814649397052254

OPENEYE_Name [(~{E})-3-cyano-2-methyl-allyl] (9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoate

SMILES C(#N)C=C(C)COC(=O)CCCCCCCC=CCC=CCC=CCC

Canonical_SMILES CC/C=CC/C=CC/C=CCCCCCCCC(=O)OC/C(=C/C#N)/C

InChI 1/C23H35NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(25)26-21-22(2)19-20-24/h4-5,7-8,10-11,19H,3,6,9,12-18,21H2,1-2H3

InChI_3D 1S/C23H35NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(25)26-21-22(2)19-20-24/h4-5,7-8,10-11,19H,3,6,9,12-18,21H2,1-2H3/b5-4-,8-7-,11-10-,22-19+

AuxInfo 1/0/N:12,11,15,7,5,13,3,4,14,6,8,16,19,21,23,22,20,18,2,1,17,9,10,24,25,26/rA:61nCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;w3;;;w5;w6;w2;;s9;;s3s5;s4s6;s7s12;s8;s9;s10;s16;s18;s19;s20;s21s22;t1;d10;s10s17;s2;s3;s4;s5;s6;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:;1,0,0;-6,12.1244,0;-5,12.1244,0;-7,10.3923,0;-4,10.3923,0;-8,10.3923,0;-3,10.3923,0;1.5,.866,0;1,3.4641,0;2.5,.866,0;-9,8.6603,0;-6.5,11.2583,0;-4.5,11.2583,0;-8.5,9.5263,0;-2.5,9.5263,0;1,1.7321,0;.5,4.3301,0;-2,8.6603,0;0,5.1962,0;-1.5,7.7942,0;-.5,6.0622,0;-1,6.9282,0;-1,0,0;2,3.4641,0;.5,2.5981,0;1.25,-.433,0;-6.25,12.5574,0;-4.75,12.5574,0;-6.75,9.9593,0;-4.25,9.9593,0;-8.25,10.8253,0;-2.75,10.8253,0;2.5,.366,0;2.5,1.366,0;3,.866,0;-8.567,8.4103,0;-9.433,8.9103,0;-9.25,8.2272,0;-6.067,11.0083,0;-6.933,11.5083,0;-4.933,11.0083,0;-4.067,11.5083,0;-8.067,9.2763,0;-8.933,9.7763,0;-2.933,9.2763,0;-2.067,9.7763,0;1.433,1.9821,0;.567,1.4821,0;.933,4.5801,0;.067,4.0801,0;-2.433,8.4103,0;-1.567,8.9103,0;.433,5.4462,0;-.433,4.9462,0;-1.933,7.5442,0;-1.067,8.0442,0;-.067,6.3122,0;-.933,5.8122,0;-1.433,6.6782,0;-.567,7.1782,0;

Duplicates ChEBI187808

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187808.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187808.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187808.sdf

Formula	C₂₃H₃₅NO₂
MW	357.54
InChIKey	ZDNHCXMAEKVLGG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	26
Number_Rings	0
Number_Bonds	60
Rotat_Bonds	16
Unbranched_Chain	17
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.94
logP	6.58898
PSA	50.09
MR	111.813
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.39831
PM7_Total_Energy_ev	-4073.65451
PM7_Electronic_Energy_ev	-36933.51704
PM7_Dipole_Debye	4.22551
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.558
PM7_LUMO_Energy_ev	-0.602
PM7_COSMO_Area_square_ang	399.02
PM7_COSMO_Volue_cubic_ang	538.24
PM7_Electron_Affinity_ev	0.602
PM7_Ionization_Energy_ev	9.558
PM7_Energy_Gap_ev	8.956
PM7_Global_Hardness_ev	4.478
PM7_Global_Softness_ev	0.2233139794551139
PM7_Chemical_Potential_ev	-5.08
PM7_Electronigativity_ev	5.08
PM7_Back_Donation_Energy_ev	-1.1195
PM7_Electrophilicity_ev	2.8814649397052254
OPENEYE_Name	[(~{E})-3-cyano-2-methyl-allyl] (9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoate
SMILES	C(#N)C=C(C)COC(=O)CCCCCCCC=CCC=CCC=CCC
Canonical_SMILES	CC/C=CC/C=CC/C=CCCCCCCCC(=O)OC/C(=C/C#N)/C
InChI	1/C23H35NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(25)26-21-22(2)19-20-24/h4-5,7-8,10-11,19H,3,6,9,12-18,21H2,1-2H3
InChI_3D	1S/C23H35NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(25)26-21-22(2)19-20-24/h4-5,7-8,10-11,19H,3,6,9,12-18,21H2,1-2H3/b5-4-,8-7-,11-10-,22-19+
AuxInfo	1/0/N:12,11,15,7,5,13,3,4,14,6,8,16,19,21,23,22,20,18,2,1,17,9,10,24,25,26/rA:61nCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;w3;;;w5;w6;w2;;s9;;s3s5;s4s6;s7s12;s8;s9;s10;s16;s18;s19;s20;s21s22;t1;d10;s10s17;s2;s3;s4;s5;s6;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:;1,0,0;-6,12.1244,0;-5,12.1244,0;-7,10.3923,0;-4,10.3923,0;-8,10.3923,0;-3,10.3923,0;1.5,.866,0;1,3.4641,0;2.5,.866,0;-9,8.6603,0;-6.5,11.2583,0;-4.5,11.2583,0;-8.5,9.5263,0;-2.5,9.5263,0;1,1.7321,0;.5,4.3301,0;-2,8.6603,0;0,5.1962,0;-1.5,7.7942,0;-.5,6.0622,0;-1,6.9282,0;-1,0,0;2,3.4641,0;.5,2.5981,0;1.25,-.433,0;-6.25,12.5574,0;-4.75,12.5574,0;-6.75,9.9593,0;-4.25,9.9593,0;-8.25,10.8253,0;-2.75,10.8253,0;2.5,.366,0;2.5,1.366,0;3,.866,0;-8.567,8.4103,0;-9.433,8.9103,0;-9.25,8.2272,0;-6.067,11.0083,0;-6.933,11.5083,0;-4.933,11.0083,0;-4.067,11.5083,0;-8.067,9.2763,0;-8.933,9.7763,0;-2.933,9.2763,0;-2.067,9.7763,0;1.433,1.9821,0;.567,1.4821,0;.933,4.5801,0;.067,4.0801,0;-2.433,8.4103,0;-1.567,8.9103,0;.433,5.4462,0;-.433,4.9462,0;-1.933,7.5442,0;-1.067,8.0442,0;-.067,6.3122,0;-.933,5.8122,0;-1.433,6.6782,0;-.567,7.1782,0;
Duplicates	ChEBI187808
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187808.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187808.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187808.sdf