CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191035_s0 (104898)

Formula C₂₃H₃₄O₃

MW 358.52

InChIKey WBYKJDXNMZXEMM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 26

Number_Rings 1

Number_Bonds 60

Rotat_Bonds 15

Unbranched_Chain 17

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 4.67

logP 5.8485

PSA 38.83

MR 110.561

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.58885

PM7_Total_Energy_ev -4167.52086

PM7_Electronic_Energy_ev -36608.11139

PM7_Dipole_Debye 3.23127

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.64

PM7_LUMO_Energy_ev 0.784

PM7_COSMO_Area_square_ang 401.84

PM7_COSMO_Volue_cubic_ang 521.76

PM7_Electron_Affinity_ev -0.784

PM7_Ionization_Energy_ev 9.64

PM7_Energy_Gap_ev 10.424

PM7_Global_Hardness_ev 5.212

PM7_Global_Softness_ev 0.1918649270913277

PM7_Chemical_Potential_ev -4.428

PM7_Electronigativity_ev 4.428

PM7_Back_Donation_Energy_ev -1.303

PM7_Electrophilicity_ev 1.8809654643131235

OPENEYE_Name methyl 3-[(2~{R},3~{R})-3-[(2~{Z},5~{Z},8~{Z},11~{Z},14~{Z})-heptadeca-2,5,8,11,14-pentaenyl]oxiran-2-yl]propanoate

SMILES C(=CCC=CCC=CCC)CC=CCC=CCC1C(O1)CCC(=O)OC

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

InChI 1/C23H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-22(26-21)19-20-23(24)25-2/h4-5,7-8,10-11,13-14,16-17,21-22H,3,6,9,12,15,18-20H2,1-2H3

InChI_3D 1S/C23H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-22(26-21)19-20-23(24)25-2/h4-5,7-8,10-11,13-14,16-17,21-22H,3,6,9,12,15,18-20H2,1-2H3/b5-4-,8-7-,11-10-,14-13-,17-16-/t21-,22-/m1/s1

AuxInfo 1/0/N:14,15,21,10,8,19,6,4,17,2,1,16,3,5,18,7,9,20,23,22,12,13,11,24,26,25/rA:60cCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;;s12;;;s1s3;s2s4;s5s7;s6s8;s9s12;s10s14;s11;s13s22;d11;s12s13;s11s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:-3.0489,-7.3326,0;-3.9884,-7.675,0;-2.7023,-5.3629,0;-4.335,-9.6447,0;-1.7627,-5.0205,0;-5.2746,-9.9871,0;-1.4161,-3.0508,0;-5.6212,-11.9568,0;-.4766,-2.7084,0;-6.5607,-12.2992,0;3.2212,-.2573,0;;1,0,0;-6.9073,-14.2689,0;2.9192,-1.9628,0;-2.8756,-6.3477,0;-4.1617,-8.6598,0;-1.5894,-4.0356,0;-5.4479,-10.9719,0;-.3033,-1.7235,0;-6.734,-13.284,0;2.8799,.6827,0;1.9399,.3413,0;4.2059,-.4316,0;.5,.8682,0;2.5779,-1.0228,0;-2.6657,-7.6539,0;-4.3716,-7.3537,0;-3.0854,-5.0416,0;-3.9519,-9.966,0;-1.3796,-5.3418,0;-5.6577,-9.6658,0;-1.7993,-2.7295,0;-5.238,-12.2781,0;-.0934,-3.0296,0;-6.9439,-11.9779,0;-.47,.1707,0;1.0866,-.4924,0;-6.4149,-14.3555,0;-7.3997,-14.1823,0;-6.994,-14.7613,0;2.4492,-2.1334,0;3.3892,-1.7921,0;3.0899,-2.4327,0;-3.368,-6.2611,0;-2.3831,-6.4344,0;-3.6693,-8.7465,0;-4.6542,-8.5732,0;-2.0818,-3.949,0;-1.097,-4.1223,0;-4.9554,-11.0586,0;-5.9403,-10.8853,0;-.7957,-1.6369,0;.1892,-1.8102,0;-6.2416,-13.3707,0;-7.2265,-13.1974,0;2.7092,1.1527,0;3.3498,.8534,0;1.7693,.8113,0;2.1106,-.1286,0;

Duplicates ChEBI191035_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191035_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191035_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191035_s0.sdf

Formula	C₂₃H₃₄O₃
MW	358.52
InChIKey	WBYKJDXNMZXEMM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	26
Number_Rings	1
Number_Bonds	60
Rotat_Bonds	15
Unbranched_Chain	17
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	4.67
logP	5.8485
PSA	38.83
MR	110.561
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.58885
PM7_Total_Energy_ev	-4167.52086
PM7_Electronic_Energy_ev	-36608.11139
PM7_Dipole_Debye	3.23127
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.64
PM7_LUMO_Energy_ev	0.784
PM7_COSMO_Area_square_ang	401.84
PM7_COSMO_Volue_cubic_ang	521.76
PM7_Electron_Affinity_ev	-0.784
PM7_Ionization_Energy_ev	9.64
PM7_Energy_Gap_ev	10.424
PM7_Global_Hardness_ev	5.212
PM7_Global_Softness_ev	0.1918649270913277
PM7_Chemical_Potential_ev	-4.428
PM7_Electronigativity_ev	4.428
PM7_Back_Donation_Energy_ev	-1.303
PM7_Electrophilicity_ev	1.8809654643131235
OPENEYE_Name	methyl 3-[(2~{R},3~{R})-3-[(2~{Z},5~{Z},8~{Z},11~{Z},14~{Z})-heptadeca-2,5,8,11,14-pentaenyl]oxiran-2-yl]propanoate
SMILES	C(=CCC=CCC=CCC)CC=CCC=CCC1C(O1)CCC(=O)OC
Canonical_SMILES	CC/C=CC/C=CC/C=CC/C=CC/C=CC[C@H]1O[C@@H]1CCC(=O)OC
InChI	1/C23H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-22(26-21)19-20-23(24)25-2/h4-5,7-8,10-11,13-14,16-17,21-22H,3,6,9,12,15,18-20H2,1-2H3
InChI_3D	1S/C23H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-22(26-21)19-20-23(24)25-2/h4-5,7-8,10-11,13-14,16-17,21-22H,3,6,9,12,15,18-20H2,1-2H3/b5-4-,8-7-,11-10-,14-13-,17-16-/t21-,22-/m1/s1
AuxInfo	1/0/N:14,15,21,10,8,19,6,4,17,2,1,16,3,5,18,7,9,20,23,22,12,13,11,24,26,25/rA:60cCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;;s12;;;s1s3;s2s4;s5s7;s6s8;s9s12;s10s14;s11;s13s22;d11;s12s13;s11s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:-3.0489,-7.3326,0;-3.9884,-7.675,0;-2.7023,-5.3629,0;-4.335,-9.6447,0;-1.7627,-5.0205,0;-5.2746,-9.9871,0;-1.4161,-3.0508,0;-5.6212,-11.9568,0;-.4766,-2.7084,0;-6.5607,-12.2992,0;3.2212,-.2573,0;;1,0,0;-6.9073,-14.2689,0;2.9192,-1.9628,0;-2.8756,-6.3477,0;-4.1617,-8.6598,0;-1.5894,-4.0356,0;-5.4479,-10.9719,0;-.3033,-1.7235,0;-6.734,-13.284,0;2.8799,.6827,0;1.9399,.3413,0;4.2059,-.4316,0;.5,.8682,0;2.5779,-1.0228,0;-2.6657,-7.6539,0;-4.3716,-7.3537,0;-3.0854,-5.0416,0;-3.9519,-9.966,0;-1.3796,-5.3418,0;-5.6577,-9.6658,0;-1.7993,-2.7295,0;-5.238,-12.2781,0;-.0934,-3.0296,0;-6.9439,-11.9779,0;-.47,.1707,0;1.0866,-.4924,0;-6.4149,-14.3555,0;-7.3997,-14.1823,0;-6.994,-14.7613,0;2.4492,-2.1334,0;3.3892,-1.7921,0;3.0899,-2.4327,0;-3.368,-6.2611,0;-2.3831,-6.4344,0;-3.6693,-8.7465,0;-4.6542,-8.5732,0;-2.0818,-3.949,0;-1.097,-4.1223,0;-4.9554,-11.0586,0;-5.9403,-10.8853,0;-.7957,-1.6369,0;.1892,-1.8102,0;-6.2416,-13.3707,0;-7.2265,-13.1974,0;2.7092,1.1527,0;3.3498,.8534,0;1.7693,.8113,0;2.1106,-.1286,0;
Duplicates	ChEBI191035_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191035_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191035_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191035_s0.sdf