CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187333_s0 (101762)

Formula C₂₃H₃₇NO₂

MW 359.55

InChIKey JFSKZKPGZUZRQD-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 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 6.7

logP 6.81138

PSA 50.09

MR 112.287

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.06422

PM7_Total_Energy_ev -4101.10696

PM7_Electronic_Energy_ev -37879.75903

PM7_Dipole_Debye 3.93404

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.706

PM7_LUMO_Energy_ev -0.017

PM7_COSMO_Area_square_ang 394.98

PM7_COSMO_Volue_cubic_ang 542.85

PM7_Electron_Affinity_ev 0.017

PM7_Ionization_Energy_ev 9.706

PM7_Energy_Gap_ev 9.689

PM7_Global_Hardness_ev 4.8445

PM7_Global_Softness_ev 0.20641965115078956

PM7_Chemical_Potential_ev -4.8615

PM7_Electronigativity_ev 4.8615

PM7_Back_Donation_Energy_ev -1.211125

PM7_Electrophilicity_ev 2.4392798276395915

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

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

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

InChI 1/C23H37NO2/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/h8-9,11-12,22H,2,4-7,10,13-19H2,1,3H3

InChI_3D 1S/C23H37NO2/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/h8-9,11-12,22H,2,4-7,10,13-19H2,1,3H3/b9-8-,12-11-/t22-/m1/s1

AuxInfo 1/0/N:10,2,9,15,19,16,12,5,3,11,4,6,13,17,20,22,21,18,14,1,7,23,8,24,25,26/rA:63cCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;w3;w4;d2;;s7;;s3s4;s5;s6;s8;s10;s12;s13;s14;s15s16;s17;s18;s20s21;s1s7;t1;d8;s8s23;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;/rC:;2.5,.866,0;1,12,0;1,10,0;1.866,12.5,0;.134,9.5,0;2,0,0;.134,1.5,0;2.5,-.866,0;6.1962,10,0;1,11,0;2.732,12,0;.134,8.5,0;.134,2.5,0;5.3301,10.5,0;3.5981,11.5,0;.134,7.5,0;.134,3.5,0;4.4641,11,0;.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;.567,12.25,0;1.433,9.75,0;1.866,13,0;-.299,9.75,0;2.933,-.616,0;2.067,-1.116,0;2.75,-1.299,0;5.9462,9.567,0;6.4462,10.433,0;6.6292,9.75,0;1.5,11,0;.5,11,0;2.482,11.567,0;2.982,12.433,0;.634,8.5,0;-.366,8.5,0;-.366,2.5,0;.634,2.5,0;5.5801,10.933,0;5.0801,10.067,0;3.3481,11.067,0;3.8481,11.933,0;.634,7.5,0;-.366,7.5,0;-.366,3.5,0;.634,3.5,0;4.7141,11.433,0;4.2141,10.567,0;.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 ChEBI187333_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187333_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187333_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187333_s0.sdf

Formula	C₂₃H₃₇NO₂
MW	359.55
InChIKey	JFSKZKPGZUZRQD-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	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	6.7
logP	6.81138
PSA	50.09
MR	112.287
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.06422
PM7_Total_Energy_ev	-4101.10696
PM7_Electronic_Energy_ev	-37879.75903
PM7_Dipole_Debye	3.93404
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.706
PM7_LUMO_Energy_ev	-0.017
PM7_COSMO_Area_square_ang	394.98
PM7_COSMO_Volue_cubic_ang	542.85
PM7_Electron_Affinity_ev	0.017
PM7_Ionization_Energy_ev	9.706
PM7_Energy_Gap_ev	9.689
PM7_Global_Hardness_ev	4.8445
PM7_Global_Softness_ev	0.20641965115078956
PM7_Chemical_Potential_ev	-4.8615
PM7_Electronigativity_ev	4.8615
PM7_Back_Donation_Energy_ev	-1.211125
PM7_Electrophilicity_ev	2.4392798276395915
OPENEYE_Name	[(1~{S})-1-cyano-2-methyl-allyl] (9~{Z},12~{Z})-octadeca-9,12-dienoate
SMILES	C(#N)C(C(=C)C)OC(=O)CCCCCCCC=CCC=CCCCCC
Canonical_SMILES	CCCCC/C=CC/C=CCCCCCCCC(=O)O[C@@H](C(=C)C)C#N
InChI	1/C23H37NO2/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/h8-9,11-12,22H,2,4-7,10,13-19H2,1,3H3
InChI_3D	1S/C23H37NO2/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/h8-9,11-12,22H,2,4-7,10,13-19H2,1,3H3/b9-8-,12-11-/t22-/m1/s1
AuxInfo	1/0/N:10,2,9,15,19,16,12,5,3,11,4,6,13,17,20,22,21,18,14,1,7,23,8,24,25,26/rA:63cCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;w3;w4;d2;;s7;;s3s4;s5;s6;s8;s10;s12;s13;s14;s15s16;s17;s18;s20s21;s1s7;t1;d8;s8s23;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;/rC:;2.5,.866,0;1,12,0;1,10,0;1.866,12.5,0;.134,9.5,0;2,0,0;.134,1.5,0;2.5,-.866,0;6.1962,10,0;1,11,0;2.732,12,0;.134,8.5,0;.134,2.5,0;5.3301,10.5,0;3.5981,11.5,0;.134,7.5,0;.134,3.5,0;4.4641,11,0;.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;.567,12.25,0;1.433,9.75,0;1.866,13,0;-.299,9.75,0;2.933,-.616,0;2.067,-1.116,0;2.75,-1.299,0;5.9462,9.567,0;6.4462,10.433,0;6.6292,9.75,0;1.5,11,0;.5,11,0;2.482,11.567,0;2.982,12.433,0;.634,8.5,0;-.366,8.5,0;-.366,2.5,0;.634,2.5,0;5.5801,10.933,0;5.0801,10.067,0;3.3481,11.067,0;3.8481,11.933,0;.634,7.5,0;-.366,7.5,0;-.366,3.5,0;.634,3.5,0;4.7141,11.433,0;4.2141,10.567,0;.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	ChEBI187333_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187333_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187333_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187333_s0.sdf