CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187717_s0 (102121)

Formula C₂₅H₄₁NO₂

MW 387.6

InChIKey AJPBIUFGQARABL-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 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 7.69

logP 7.59158

PSA 50.09

MR 121.901

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.8948

PM7_Total_Energy_ev -4400.98815

PM7_Electronic_Energy_ev -43269.19048

PM7_Dipole_Debye 3.73296

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.556

PM7_LUMO_Energy_ev -0.043

PM7_COSMO_Area_square_ang 412.52

PM7_COSMO_Volue_cubic_ang 588.03

PM7_Electron_Affinity_ev 0.043

PM7_Ionization_Energy_ev 9.556

PM7_Energy_Gap_ev 9.513

PM7_Global_Hardness_ev 4.7565

PM7_Global_Softness_ev 0.21023862083464734

PM7_Chemical_Potential_ev -4.7995

PM7_Electronigativity_ev 4.7995

PM7_Back_Donation_Energy_ev -1.189125

PM7_Electrophilicity_ev 2.4214443656049616

OPENEYE_Name [(1~{S})-1-cyano-2-methyl-allyl] (11~{Z},14~{Z})-icosa-11,14-dienoate

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

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

InChI 1/C25H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(27)28-24(22-26)23(2)3/h8-9,11-12,24H,2,4-7,10,13-21H2,1,3H3

InChI_3D 1S/C25H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(27)28-24(22-26)23(2)3/h8-9,11-12,24H,2,4-7,10,13-21H2,1,3H3/b9-8-,12-11-/t24-/m1/s1

AuxInfo 1/0/N:10,2,9,15,19,16,12,5,3,11,4,6,13,17,20,22,24,23,21,18,14,1,7,25,8,26,27,28/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;w3;w4;d2;;s7;;s3s4;s5;s6;s8;s10;s12;s13;s14;s15s16;s17;s18;s20;s21;s22s23;s1s7;t1;d8;s8s25;s2;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;/rC:;2.5,.866,0;1,14,0;1,12,0;1.866,14.5,0;.134,11.5,0;2,0,0;.134,1.5,0;2.5,-.866,0;6.1962,12,0;1,13,0;2.732,14,0;.134,10.5,0;.134,2.5,0;5.3301,12.5,0;3.5981,13.5,0;.134,9.5,0;.134,3.5,0;4.4641,13,0;.134,8.5,0;.134,4.5,0;.134,7.5,0;.134,5.5,0;.134,6.5,0;1,0,0;-1,0,0;-.7321,1,0;1,1,0;2.25,1.299,0;3,.866,0;.567,14.25,0;1.433,11.75,0;1.866,15,0;-.299,11.75,0;2.933,-.616,0;2.067,-1.116,0;2.75,-1.299,0;5.9462,11.567,0;6.4462,12.433,0;6.6292,11.75,0;1.5,13,0;.5,13,0;2.4821,13.567,0;2.982,14.433,0;.634,10.5,0;-.366,10.5,0;-.366,2.5,0;.634,2.5,0;5.5801,12.933,0;5.0801,12.067,0;3.3481,13.067,0;3.8481,13.933,0;.634,9.5,0;-.366,9.5,0;-.366,3.5,0;.634,3.5,0;4.7141,13.433,0;4.2141,12.567,0;.634,8.5,0;-.366,8.5,0;-.366,4.5,0;.634,4.5,0;.634,7.5,0;-.366,7.5,0;-.366,5.5,0;.634,5.5,0;.634,6.5,0;-.366,6.5,0;1,-.5,0;

Duplicates ChEBI187717_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187717_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187717_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187717_s0.sdf

Formula	C₂₅H₄₁NO₂
MW	387.6
InChIKey	AJPBIUFGQARABL-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	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	7.69
logP	7.59158
PSA	50.09
MR	121.901
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.8948
PM7_Total_Energy_ev	-4400.98815
PM7_Electronic_Energy_ev	-43269.19048
PM7_Dipole_Debye	3.73296
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.556
PM7_LUMO_Energy_ev	-0.043
PM7_COSMO_Area_square_ang	412.52
PM7_COSMO_Volue_cubic_ang	588.03
PM7_Electron_Affinity_ev	0.043
PM7_Ionization_Energy_ev	9.556
PM7_Energy_Gap_ev	9.513
PM7_Global_Hardness_ev	4.7565
PM7_Global_Softness_ev	0.21023862083464734
PM7_Chemical_Potential_ev	-4.7995
PM7_Electronigativity_ev	4.7995
PM7_Back_Donation_Energy_ev	-1.189125
PM7_Electrophilicity_ev	2.4214443656049616
OPENEYE_Name	[(1~{S})-1-cyano-2-methyl-allyl] (11~{Z},14~{Z})-icosa-11,14-dienoate
SMILES	C(#N)C(C(=C)C)OC(=O)CCCCCCCCCC=CCC=CCCCCC
Canonical_SMILES	CCCCC/C=CC/C=CCCCCCCCCCC(=O)O[C@@H](C(=C)C)C#N
InChI	1/C25H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(27)28-24(22-26)23(2)3/h8-9,11-12,24H,2,4-7,10,13-21H2,1,3H3
InChI_3D	1S/C25H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(27)28-24(22-26)23(2)3/h8-9,11-12,24H,2,4-7,10,13-21H2,1,3H3/b9-8-,12-11-/t24-/m1/s1
AuxInfo	1/0/N:10,2,9,15,19,16,12,5,3,11,4,6,13,17,20,22,24,23,21,18,14,1,7,25,8,26,27,28/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;w3;w4;d2;;s7;;s3s4;s5;s6;s8;s10;s12;s13;s14;s15s16;s17;s18;s20;s21;s22s23;s1s7;t1;d8;s8s25;s2;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;/rC:;2.5,.866,0;1,14,0;1,12,0;1.866,14.5,0;.134,11.5,0;2,0,0;.134,1.5,0;2.5,-.866,0;6.1962,12,0;1,13,0;2.732,14,0;.134,10.5,0;.134,2.5,0;5.3301,12.5,0;3.5981,13.5,0;.134,9.5,0;.134,3.5,0;4.4641,13,0;.134,8.5,0;.134,4.5,0;.134,7.5,0;.134,5.5,0;.134,6.5,0;1,0,0;-1,0,0;-.7321,1,0;1,1,0;2.25,1.299,0;3,.866,0;.567,14.25,0;1.433,11.75,0;1.866,15,0;-.299,11.75,0;2.933,-.616,0;2.067,-1.116,0;2.75,-1.299,0;5.9462,11.567,0;6.4462,12.433,0;6.6292,11.75,0;1.5,13,0;.5,13,0;2.4821,13.567,0;2.982,14.433,0;.634,10.5,0;-.366,10.5,0;-.366,2.5,0;.634,2.5,0;5.5801,12.933,0;5.0801,12.067,0;3.3481,13.067,0;3.8481,13.933,0;.634,9.5,0;-.366,9.5,0;-.366,3.5,0;.634,3.5,0;4.7141,13.433,0;4.2141,12.567,0;.634,8.5,0;-.366,8.5,0;-.366,4.5,0;.634,4.5,0;.634,7.5,0;-.366,7.5,0;-.366,5.5,0;.634,5.5,0;.634,6.5,0;-.366,6.5,0;1,-.5,0;
Duplicates	ChEBI187717_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187717_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187717_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187717_s0.sdf