CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187826 (102226)

Formula C₂₅H₄₁NO₂

MW 387.6

InChIKey RSKWBJJOKVKMEP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 28

Number_Rings 0

Number_Bonds 68

Rotat_Bonds 19

Unbranched_Chain 19

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 7.58

logP 7.59318

PSA 50.09

MR 121.901

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.72114

PM7_Total_Energy_ev -4401.29716

PM7_Electronic_Energy_ev -41635.91329

PM7_Dipole_Debye 3.75637

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.594

PM7_LUMO_Energy_ev -0.662

PM7_COSMO_Area_square_ang 438.91

PM7_COSMO_Volue_cubic_ang 591.58

PM7_Electron_Affinity_ev 0.662

PM7_Ionization_Energy_ev 9.594

PM7_Energy_Gap_ev 8.932

PM7_Global_Hardness_ev 4.466

PM7_Global_Softness_ev 0.2239140170174653

PM7_Chemical_Potential_ev -5.128

PM7_Electronigativity_ev 5.128

PM7_Back_Donation_Energy_ev -1.1165

PM7_Electrophilicity_ev 2.944064487236901

OPENEYE_Name [(~{E})-3-cyano-2-methyl-allyl] (11~{Z},14~{Z})-icosa-11,14-dienoate

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

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

InChI 1/C25H41NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(27)28-23-24(2)21-22-26/h7-8,10-11,21H,3-6,9,12-20,23H2,1-2H3

InChI_3D 1S/C25H41NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(27)28-23-24(2)21-22-26/h7-8,10-11,21H,3-6,9,12-20,23H2,1-2H3/b8-7-,11-10-,24-21+

AuxInfo 1/0/N:10,9,16,20,17,12,5,3,11,4,6,13,18,21,23,25,24,22,19,15,2,1,14,7,8,26,27,28/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;w3;w4;w2;;s7;;s3s4;s5;s6;s7;s8;s10;s12;s13;s15;s16s17;s18;s19;s21;s22;s23s24;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;s24;s24;s25;s25;/rC:;1,0,0;-6,13.8564,0;-5,12.1244,0;-7,13.8564,0;-4,12.1244,0;1.5,.866,0;1,3.4641,0;2.5,.866,0;-9.5,9.5263,0;-5.5,12.9904,0;-7.5,12.9904,0;-3.5,11.2583,0;1,1.7321,0;.5,4.3301,0;-9,10.3923,0;-8,12.1244,0;-3,10.3923,0;0,5.1962,0;-8.5,11.2583,0;-2.5,9.5263,0;-.5,6.0622,0;-2,8.6603,0;-1,6.9282,0;-1.5,7.7942,0;-1,0,0;2,3.4641,0;.5,2.5981,0;1.25,-.433,0;-5.75,14.2894,0;-5.25,11.6913,0;-7.25,14.2894,0;-3.75,12.5574,0;2.5,.366,0;2.5,1.366,0;3,.866,0;-9.067,9.2763,0;-9.933,9.7763,0;-9.75,9.0933,0;-5.933,12.7404,0;-5.067,13.2404,0;-7.067,12.7404,0;-7.933,13.2404,0;-3.933,11.0083,0;-3.067,11.5083,0;1.433,1.9821,0;.567,1.4821,0;.933,4.5801,0;.067,4.0801,0;-9.433,10.6423,0;-8.567,10.1423,0;-7.567,11.8744,0;-8.433,12.3744,0;-3.433,10.1423,0;-2.567,10.6423,0;.433,5.4462,0;-.433,4.9462,0;-8.933,11.5083,0;-8.067,11.0083,0;-2.933,9.2763,0;-2.067,9.7763,0;-.067,6.3122,0;-.933,5.8122,0;-2.433,8.4103,0;-1.567,8.9103,0;-.567,7.1782,0;-1.433,6.6782,0;-1.933,7.5442,0;-1.067,8.0442,0;

Duplicates ChEBI187826

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187826.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187826.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187826.sdf

Formula	C₂₅H₄₁NO₂
MW	387.6
InChIKey	RSKWBJJOKVKMEP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	28
Number_Rings	0
Number_Bonds	68
Rotat_Bonds	19
Unbranched_Chain	19
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	7.58
logP	7.59318
PSA	50.09
MR	121.901
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.72114
PM7_Total_Energy_ev	-4401.29716
PM7_Electronic_Energy_ev	-41635.91329
PM7_Dipole_Debye	3.75637
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.594
PM7_LUMO_Energy_ev	-0.662
PM7_COSMO_Area_square_ang	438.91
PM7_COSMO_Volue_cubic_ang	591.58
PM7_Electron_Affinity_ev	0.662
PM7_Ionization_Energy_ev	9.594
PM7_Energy_Gap_ev	8.932
PM7_Global_Hardness_ev	4.466
PM7_Global_Softness_ev	0.2239140170174653
PM7_Chemical_Potential_ev	-5.128
PM7_Electronigativity_ev	5.128
PM7_Back_Donation_Energy_ev	-1.1165
PM7_Electrophilicity_ev	2.944064487236901
OPENEYE_Name	[(~{E})-3-cyano-2-methyl-allyl] (11~{Z},14~{Z})-icosa-11,14-dienoate
SMILES	C(#N)C=C(C)COC(=O)CCCCCCCCCC=CCC=CCCCCC
Canonical_SMILES	CCCCC/C=CC/C=CCCCCCCCCCC(=O)OC/C(=C/C#N)/C
InChI	1/C25H41NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(27)28-23-24(2)21-22-26/h7-8,10-11,21H,3-6,9,12-20,23H2,1-2H3
InChI_3D	1S/C25H41NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(27)28-23-24(2)21-22-26/h7-8,10-11,21H,3-6,9,12-20,23H2,1-2H3/b8-7-,11-10-,24-21+
AuxInfo	1/0/N:10,9,16,20,17,12,5,3,11,4,6,13,18,21,23,25,24,22,19,15,2,1,14,7,8,26,27,28/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;w3;w4;w2;;s7;;s3s4;s5;s6;s7;s8;s10;s12;s13;s15;s16s17;s18;s19;s21;s22;s23s24;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;s24;s24;s25;s25;/rC:;1,0,0;-6,13.8564,0;-5,12.1244,0;-7,13.8564,0;-4,12.1244,0;1.5,.866,0;1,3.4641,0;2.5,.866,0;-9.5,9.5263,0;-5.5,12.9904,0;-7.5,12.9904,0;-3.5,11.2583,0;1,1.7321,0;.5,4.3301,0;-9,10.3923,0;-8,12.1244,0;-3,10.3923,0;0,5.1962,0;-8.5,11.2583,0;-2.5,9.5263,0;-.5,6.0622,0;-2,8.6603,0;-1,6.9282,0;-1.5,7.7942,0;-1,0,0;2,3.4641,0;.5,2.5981,0;1.25,-.433,0;-5.75,14.2894,0;-5.25,11.6913,0;-7.25,14.2894,0;-3.75,12.5574,0;2.5,.366,0;2.5,1.366,0;3,.866,0;-9.067,9.2763,0;-9.933,9.7763,0;-9.75,9.0933,0;-5.933,12.7404,0;-5.067,13.2404,0;-7.067,12.7404,0;-7.933,13.2404,0;-3.933,11.0083,0;-3.067,11.5083,0;1.433,1.9821,0;.567,1.4821,0;.933,4.5801,0;.067,4.0801,0;-9.433,10.6423,0;-8.567,10.1423,0;-7.567,11.8744,0;-8.433,12.3744,0;-3.433,10.1423,0;-2.567,10.6423,0;.433,5.4462,0;-.433,4.9462,0;-8.933,11.5083,0;-8.067,11.0083,0;-2.933,9.2763,0;-2.067,9.7763,0;-.067,6.3122,0;-.933,5.8122,0;-2.433,8.4103,0;-1.567,8.9103,0;-.567,7.1782,0;-1.433,6.6782,0;-1.933,7.5442,0;-1.067,8.0442,0;
Duplicates	ChEBI187826
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187826.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187826.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187826.sdf