CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194204_s0 (107487)

Formula C₂₁H₃₄O₃

MW 334.5

InChIKey XAOMBLXPIQCTNG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 58

Rotat_Bonds 15

Unbranched_Chain 11

Chiral_Centers 2

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.58

logP 5.5163

PSA 38.83

MR 101.895

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.45725

PM7_Total_Energy_ev -3923.15944

PM7_Electronic_Energy_ev -32763.85857

PM7_Dipole_Debye 1.69195

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.621

PM7_LUMO_Energy_ev 0.886

PM7_COSMO_Area_square_ang 391.27

PM7_COSMO_Volue_cubic_ang 488.68

PM7_Electron_Affinity_ev -0.886

PM7_Ionization_Energy_ev 9.621

PM7_Energy_Gap_ev 10.507

PM7_Global_Hardness_ev 5.2535

PM7_Global_Softness_ev 0.19034929094889122

PM7_Chemical_Potential_ev -4.3675

PM7_Electronigativity_ev 4.3675

PM7_Back_Donation_Energy_ev -1.313375

PM7_Electrophilicity_ev 1.815461715998858

OPENEYE_Name methyl (~{Z})-7-[(2~{S},3~{S})-3-[(2~{Z},5~{Z})-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoate

SMILES C(=CCC1C(O1)CC=CCCCC(=O)OC)CC=CCCCCC

Canonical_SMILES CCCCC/C=CC/C=CC[C@@H]1O[C@H]1C/C=CCCCC(=O)OC

InChI 1/C21H34O3/c1-3-4-5-6-7-8-9-10-13-16-19-20(24-19)17-14-11-12-15-18-21(22)23-2/h7-8,10-11,13-14,19-20H,3-6,9,12,15-18H2,1-2H3

InChI_3D 1S/C21H34O3/c1-3-4-5-6-7-8-9-10-13-16-19-20(24-19)17-14-11-12-15-18-21(22)23-2/h7-8,10-11,13-14,19-20H,3-6,9,12,15-18H2,1-2H3/b8-7-,13-10-,14-11-/t19-,20-/m0/s1

AuxInfo 1/0/N:10,11,18,21,20,15,5,2,12,1,6,16,3,4,19,13,14,17,8,9,7,22,24,23/rA:58cCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;;w2;w4;;;s8;;;s1s2;s3s8;s4s9;s5;s6;s7;s10;s16s17;s15;s18s20;d7;s8s9;s7s11;s1;s2;s3;s4;s5;s6;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:-1.4161,-3.0508,0;-1.7627,-5.0205,0;-.4766,-2.7084,0;2.8799,.6827,0;-2.7023,-5.3629,0;3.6455,.0393,0;3.5614,3.2005,0;;1,0,0;-3.5687,-10.2872,0;2.2354,4.3148,0;-1.5894,-4.0356,0;-.3033,-1.7235,0;1.9399,.3413,0;-2.8756,-6.3477,0;4.5854,.3807,0;3.9027,2.2606,0;-3.3954,-9.3023,0;4.2441,1.3206,0;-3.0489,-7.3326,0;-3.2221,-8.3175,0;4.2047,3.9661,0;.5,.8682,0;2.5767,3.3749,0;-1.7993,-2.7295,0;-1.3796,-5.3418,0;-.0934,-3.0296,0;2.9671,1.175,0;-3.0854,-5.0416,0;3.5583,-.453,0;-.47,.1707,0;1.0866,-.4924,0;-3.0763,-10.3739,0;-4.0612,-10.2006,0;-3.6554,-10.7796,0;1.7654,4.1441,0;2.7053,4.4855,0;2.0647,4.7848,0;-1.097,-4.1223,0;-2.0818,-3.949,0;-.7957,-1.6369,0;.1892,-1.8102,0;2.1106,-.1286,0;1.7693,.8113,0;-2.3831,-6.4344,0;-3.368,-6.2611,0;4.7561,-.0893,0;5.0554,.5513,0;4.3727,2.4312,0;3.4327,2.0899,0;-3.8879,-9.2157,0;-2.903,-9.389,0;3.7741,1.1499,0;4.714,1.4913,0;-2.5564,-7.4192,0;-3.5413,-7.2459,0;-3.7146,-8.2308,0;-2.7297,-8.4041,0;

Duplicates ChEBI194204_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194204_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194204_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194204_s0.sdf

Formula	C₂₁H₃₄O₃
MW	334.5
InChIKey	XAOMBLXPIQCTNG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	58
Rotat_Bonds	15
Unbranched_Chain	11
Chiral_Centers	2
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.58
logP	5.5163
PSA	38.83
MR	101.895
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.45725
PM7_Total_Energy_ev	-3923.15944
PM7_Electronic_Energy_ev	-32763.85857
PM7_Dipole_Debye	1.69195
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.621
PM7_LUMO_Energy_ev	0.886
PM7_COSMO_Area_square_ang	391.27
PM7_COSMO_Volue_cubic_ang	488.68
PM7_Electron_Affinity_ev	-0.886
PM7_Ionization_Energy_ev	9.621
PM7_Energy_Gap_ev	10.507
PM7_Global_Hardness_ev	5.2535
PM7_Global_Softness_ev	0.19034929094889122
PM7_Chemical_Potential_ev	-4.3675
PM7_Electronigativity_ev	4.3675
PM7_Back_Donation_Energy_ev	-1.313375
PM7_Electrophilicity_ev	1.815461715998858
OPENEYE_Name	methyl (~{Z})-7-[(2~{S},3~{S})-3-[(2~{Z},5~{Z})-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoate
SMILES	C(=CCC1C(O1)CC=CCCCC(=O)OC)CC=CCCCCC
Canonical_SMILES	CCCCC/C=CC/C=CC[C@@H]1O[C@H]1C/C=CCCCC(=O)OC
InChI	1/C21H34O3/c1-3-4-5-6-7-8-9-10-13-16-19-20(24-19)17-14-11-12-15-18-21(22)23-2/h7-8,10-11,13-14,19-20H,3-6,9,12,15-18H2,1-2H3
InChI_3D	1S/C21H34O3/c1-3-4-5-6-7-8-9-10-13-16-19-20(24-19)17-14-11-12-15-18-21(22)23-2/h7-8,10-11,13-14,19-20H,3-6,9,12,15-18H2,1-2H3/b8-7-,13-10-,14-11-/t19-,20-/m0/s1
AuxInfo	1/0/N:10,11,18,21,20,15,5,2,12,1,6,16,3,4,19,13,14,17,8,9,7,22,24,23/rA:58cCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;;w2;w4;;;s8;;;s1s2;s3s8;s4s9;s5;s6;s7;s10;s16s17;s15;s18s20;d7;s8s9;s7s11;s1;s2;s3;s4;s5;s6;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:-1.4161,-3.0508,0;-1.7627,-5.0205,0;-.4766,-2.7084,0;2.8799,.6827,0;-2.7023,-5.3629,0;3.6455,.0393,0;3.5614,3.2005,0;;1,0,0;-3.5687,-10.2872,0;2.2354,4.3148,0;-1.5894,-4.0356,0;-.3033,-1.7235,0;1.9399,.3413,0;-2.8756,-6.3477,0;4.5854,.3807,0;3.9027,2.2606,0;-3.3954,-9.3023,0;4.2441,1.3206,0;-3.0489,-7.3326,0;-3.2221,-8.3175,0;4.2047,3.9661,0;.5,.8682,0;2.5767,3.3749,0;-1.7993,-2.7295,0;-1.3796,-5.3418,0;-.0934,-3.0296,0;2.9671,1.175,0;-3.0854,-5.0416,0;3.5583,-.453,0;-.47,.1707,0;1.0866,-.4924,0;-3.0763,-10.3739,0;-4.0612,-10.2006,0;-3.6554,-10.7796,0;1.7654,4.1441,0;2.7053,4.4855,0;2.0647,4.7848,0;-1.097,-4.1223,0;-2.0818,-3.949,0;-.7957,-1.6369,0;.1892,-1.8102,0;2.1106,-.1286,0;1.7693,.8113,0;-2.3831,-6.4344,0;-3.368,-6.2611,0;4.7561,-.0893,0;5.0554,.5513,0;4.3727,2.4312,0;3.4327,2.0899,0;-3.8879,-9.2157,0;-2.903,-9.389,0;3.7741,1.1499,0;4.714,1.4913,0;-2.5564,-7.4192,0;-3.5413,-7.2459,0;-3.7146,-8.2308,0;-2.7297,-8.4041,0;
Duplicates	ChEBI194204_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194204_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194204_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194204_s0.sdf