CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186925 (101401)

Formula C₂₃H₃₇NO₂

MW 359.55

InChIKey CGSXWMLZHLMTQE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 26

Number_Rings 0

Number_Bonds 62

Rotat_Bonds 17

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 6.59

logP 6.81298

PSA 50.09

MR 112.287

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.56604

PM7_Total_Energy_ev -4101.45469

PM7_Electronic_Energy_ev -34987.62949

PM7_Dipole_Debye 3.58614

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.611

PM7_LUMO_Energy_ev -0.651

PM7_COSMO_Area_square_ang 445.64

PM7_COSMO_Volue_cubic_ang 536.03

PM7_Electron_Affinity_ev 0.651

PM7_Ionization_Energy_ev 9.611

PM7_Energy_Gap_ev 8.96

PM7_Global_Hardness_ev 4.48

PM7_Global_Softness_ev 0.22321428571428573

PM7_Chemical_Potential_ev -5.131

PM7_Electronigativity_ev 5.131

PM7_Back_Donation_Energy_ev -1.12

PM7_Electrophilicity_ev 2.93829921875

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

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

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

InChI 1/C23H37NO2/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/h7-8,10-11,19H,3-6,9,12-18,21H2,1-2H3

InChI_3D 1S/C23H37NO2/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/h7-8,10-11,19H,3-6,9,12-18,21H2,1-2H3/b8-7-,11-10-,22-19+

AuxInfo 1/0/N:10,9,16,20,17,12,5,3,11,4,6,13,18,21,23,22,19,15,2,1,14,7,8,24,25,26/rA:63nCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;w3;w4;w2;;s7;;s3s4;s5;s6;s7;s8;s10;s12;s13;s15;s16s17;s18;s19;s21s22;t1;d8;s8s14;s2;s3;s4;s5;s6;s9;s9;s9;s10;s10;s10;s11;s11;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;-5,8.6603,0;-4,10.3923,0;-6,8.6603,0;-3,10.3923,0;1.5,.866,0;1,3.4641,0;2.5,.866,0;-8.5,4.3301,0;-4.5,9.5263,0;-6.5,7.7942,0;-2.5,9.5263,0;1,1.7321,0;.5,4.3301,0;-8,5.1962,0;-7,6.9282,0;-2,8.6603,0;0,5.1962,0;-7.5,6.0622,0;-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;-4.75,8.2272,0;-4.25,10.8253,0;-6.25,9.0933,0;-2.75,10.8253,0;2.5,.366,0;2.5,1.366,0;3,.866,0;-8.067,4.0801,0;-8.933,4.5801,0;-8.75,3.8971,0;-4.933,9.7763,0;-4.067,9.2763,0;-6.067,7.5442,0;-6.933,8.0442,0;-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;-8.433,5.4462,0;-7.567,4.9462,0;-6.567,6.6782,0;-7.433,7.1782,0;-2.433,8.4103,0;-1.567,8.9103,0;.433,5.4462,0;-.433,4.9462,0;-7.933,6.3122,0;-7.067,5.8122,0;-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 ChEBI186925

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186925.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186925.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186925.sdf

Formula	C₂₃H₃₇NO₂
MW	359.55
InChIKey	CGSXWMLZHLMTQE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	26
Number_Rings	0
Number_Bonds	62
Rotat_Bonds	17
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	6.59
logP	6.81298
PSA	50.09
MR	112.287
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.56604
PM7_Total_Energy_ev	-4101.45469
PM7_Electronic_Energy_ev	-34987.62949
PM7_Dipole_Debye	3.58614
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.611
PM7_LUMO_Energy_ev	-0.651
PM7_COSMO_Area_square_ang	445.64
PM7_COSMO_Volue_cubic_ang	536.03
PM7_Electron_Affinity_ev	0.651
PM7_Ionization_Energy_ev	9.611
PM7_Energy_Gap_ev	8.96
PM7_Global_Hardness_ev	4.48
PM7_Global_Softness_ev	0.22321428571428573
PM7_Chemical_Potential_ev	-5.131
PM7_Electronigativity_ev	5.131
PM7_Back_Donation_Energy_ev	-1.12
PM7_Electrophilicity_ev	2.93829921875
OPENEYE_Name	[(~{E})-3-cyano-2-methyl-allyl] (9~{Z},12~{Z})-octadeca-9,12-dienoate
SMILES	C(#N)C=C(C)COC(=O)CCCCCCCC=CCC=CCCCCC
Canonical_SMILES	CCCCC/C=CC/C=CCCCCCCCC(=O)OC/C(=C/C#N)/C
InChI	1/C23H37NO2/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/h7-8,10-11,19H,3-6,9,12-18,21H2,1-2H3
InChI_3D	1S/C23H37NO2/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/h7-8,10-11,19H,3-6,9,12-18,21H2,1-2H3/b8-7-,11-10-,22-19+
AuxInfo	1/0/N:10,9,16,20,17,12,5,3,11,4,6,13,18,21,23,22,19,15,2,1,14,7,8,24,25,26/rA:63nCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;w3;w4;w2;;s7;;s3s4;s5;s6;s7;s8;s10;s12;s13;s15;s16s17;s18;s19;s21s22;t1;d8;s8s14;s2;s3;s4;s5;s6;s9;s9;s9;s10;s10;s10;s11;s11;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;-5,8.6603,0;-4,10.3923,0;-6,8.6603,0;-3,10.3923,0;1.5,.866,0;1,3.4641,0;2.5,.866,0;-8.5,4.3301,0;-4.5,9.5263,0;-6.5,7.7942,0;-2.5,9.5263,0;1,1.7321,0;.5,4.3301,0;-8,5.1962,0;-7,6.9282,0;-2,8.6603,0;0,5.1962,0;-7.5,6.0622,0;-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;-4.75,8.2272,0;-4.25,10.8253,0;-6.25,9.0933,0;-2.75,10.8253,0;2.5,.366,0;2.5,1.366,0;3,.866,0;-8.067,4.0801,0;-8.933,4.5801,0;-8.75,3.8971,0;-4.933,9.7763,0;-4.067,9.2763,0;-6.067,7.5442,0;-6.933,8.0442,0;-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;-8.433,5.4462,0;-7.567,4.9462,0;-6.567,6.6782,0;-7.433,7.1782,0;-2.433,8.4103,0;-1.567,8.9103,0;.433,5.4462,0;-.433,4.9462,0;-7.933,6.3122,0;-7.067,5.8122,0;-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	ChEBI186925
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186925.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186925.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186925.sdf