CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187674_s0 (102082)

Formula C₂₃H₃₅NO₂

MW 357.54

InChIKey ZQGNQCAFNOTXSF-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 1

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 6.05

logP 6.58738

PSA 50.09

MR 111.813

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.26089

PM7_Total_Energy_ev -4073.30435

PM7_Electronic_Energy_ev -37321.56947

PM7_Dipole_Debye 3.57458

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.418

PM7_LUMO_Energy_ev -0.03

PM7_COSMO_Area_square_ang 398.35

PM7_COSMO_Volue_cubic_ang 527.57

PM7_Electron_Affinity_ev 0.03

PM7_Ionization_Energy_ev 9.418

PM7_Energy_Gap_ev 9.388

PM7_Global_Hardness_ev 4.694

PM7_Global_Softness_ev 0.21303792074989347

PM7_Chemical_Potential_ev -4.724

PM7_Electronigativity_ev 4.724

PM7_Back_Donation_Energy_ev -1.1735

PM7_Electrophilicity_ev 2.3770958670643374

OPENEYE_Name [(1~{S})-1-cyano-2-methyl-allyl] (9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoate

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

Canonical_SMILES CC/C=CC/C=CC/C=CCCCCCCCC(=O)O[C@@H](C(=C)C)C#N

InChI 1/C23H35NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25)26-22(20-24)21(2)3/h5-6,8-9,11-12,22H,2,4,7,10,13-19H2,1,3H3

InChI_3D 1S/C23H35NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25)26-22(20-24)21(2)3/h5-6,8-9,11-12,22H,2,4,7,10,13-19H2,1,3H3/b6-5-,9-8-,12-11-/t22-/m1/s1

AuxInfo 1/0/N:12,2,11,15,7,5,13,3,4,14,6,8,16,18,20,22,21,19,17,1,9,23,10,24,25,26/rA:61cCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;w3;;;w5;w6;d2;;s9;;s3s5;s4s6;s7s12;s8;s10;s16;s17;s18;s19;s20s21;s1s9;t1;d10;s10s23;s2;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;/rC:;2.5,.866,0;1.866,12.5,0;1,12,0;1.866,14.5,0;1,10,0;2.732,15,0;.134,9.5,0;2,0,0;.134,1.5,0;2.5,-.866,0;2.732,17,0;1.866,13.5,0;1,11,0;2.732,16,0;.134,8.5,0;.134,2.5,0;.134,7.5,0;.134,3.5,0;.134,6.5,0;.134,4.5,0;.134,5.5,0;1,0,0;-1,0,0;-.7321,1,0;1,1,0;2.25,1.299,0;3,.866,0;2.299,12.25,0;.567,12.25,0;1.433,14.75,0;1.433,9.75,0;3.1651,14.75,0;-.299,9.75,0;2.933,-.616,0;2.067,-1.116,0;2.75,-1.299,0;2.232,17,0;3.232,17,0;2.732,17.5,0;1.366,13.5,0;2.366,13.5,0;1.5,11,0;.5,11,0;2.232,16,0;3.232,16,0;.634,8.5,0;-.366,8.5,0;-.366,2.5,0;.634,2.5,0;.634,7.5,0;-.366,7.5,0;-.366,3.5,0;.634,3.5,0;.634,6.5,0;-.366,6.5,0;-.366,4.5,0;.634,4.5,0;.634,5.5,0;-.366,5.5,0;1,-.5,0;

Duplicates ChEBI187674_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187674_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187674_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187674_s0.sdf

Formula	C₂₃H₃₅NO₂
MW	357.54
InChIKey	ZQGNQCAFNOTXSF-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	1
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	6.05
logP	6.58738
PSA	50.09
MR	111.813
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.26089
PM7_Total_Energy_ev	-4073.30435
PM7_Electronic_Energy_ev	-37321.56947
PM7_Dipole_Debye	3.57458
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.418
PM7_LUMO_Energy_ev	-0.03
PM7_COSMO_Area_square_ang	398.35
PM7_COSMO_Volue_cubic_ang	527.57
PM7_Electron_Affinity_ev	0.03
PM7_Ionization_Energy_ev	9.418
PM7_Energy_Gap_ev	9.388
PM7_Global_Hardness_ev	4.694
PM7_Global_Softness_ev	0.21303792074989347
PM7_Chemical_Potential_ev	-4.724
PM7_Electronigativity_ev	4.724
PM7_Back_Donation_Energy_ev	-1.1735
PM7_Electrophilicity_ev	2.3770958670643374
OPENEYE_Name	[(1~{S})-1-cyano-2-methyl-allyl] (9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoate
SMILES	C(#N)C(C(=C)C)OC(=O)CCCCCCCC=CCC=CCC=CCC
Canonical_SMILES	CC/C=CC/C=CC/C=CCCCCCCCC(=O)O[C@@H](C(=C)C)C#N
InChI	1/C23H35NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25)26-22(20-24)21(2)3/h5-6,8-9,11-12,22H,2,4,7,10,13-19H2,1,3H3
InChI_3D	1S/C23H35NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25)26-22(20-24)21(2)3/h5-6,8-9,11-12,22H,2,4,7,10,13-19H2,1,3H3/b6-5-,9-8-,12-11-/t22-/m1/s1
AuxInfo	1/0/N:12,2,11,15,7,5,13,3,4,14,6,8,16,18,20,22,21,19,17,1,9,23,10,24,25,26/rA:61cCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;w3;;;w5;w6;d2;;s9;;s3s5;s4s6;s7s12;s8;s10;s16;s17;s18;s19;s20s21;s1s9;t1;d10;s10s23;s2;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;/rC:;2.5,.866,0;1.866,12.5,0;1,12,0;1.866,14.5,0;1,10,0;2.732,15,0;.134,9.5,0;2,0,0;.134,1.5,0;2.5,-.866,0;2.732,17,0;1.866,13.5,0;1,11,0;2.732,16,0;.134,8.5,0;.134,2.5,0;.134,7.5,0;.134,3.5,0;.134,6.5,0;.134,4.5,0;.134,5.5,0;1,0,0;-1,0,0;-.7321,1,0;1,1,0;2.25,1.299,0;3,.866,0;2.299,12.25,0;.567,12.25,0;1.433,14.75,0;1.433,9.75,0;3.1651,14.75,0;-.299,9.75,0;2.933,-.616,0;2.067,-1.116,0;2.75,-1.299,0;2.232,17,0;3.232,17,0;2.732,17.5,0;1.366,13.5,0;2.366,13.5,0;1.5,11,0;.5,11,0;2.232,16,0;3.232,16,0;.634,8.5,0;-.366,8.5,0;-.366,2.5,0;.634,2.5,0;.634,7.5,0;-.366,7.5,0;-.366,3.5,0;.634,3.5,0;.634,6.5,0;-.366,6.5,0;-.366,4.5,0;.634,4.5,0;.634,5.5,0;-.366,5.5,0;1,-.5,0;
Duplicates	ChEBI187674_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187674_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187674_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187674_s0.sdf