CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15651 (5057)

Formula C₂₀H₃₀O₃

MW 318.46

InChIKey UFPQIRYSPUYQHK-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 53

Rotat_Bonds 14

Unbranched_Chain 14

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.82

logP 5.2039

PSA 49.83

MR 97.1008

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.10199

PM7_Total_Energy_ev -3746.03254

PM7_Electronic_Energy_ev -28258.08468

PM7_Dipole_Debye 1.32834

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.813

PM7_LUMO_Energy_ev -0.489

PM7_COSMO_Area_square_ang 389.89

PM7_COSMO_Volue_cubic_ang 453.24

PM7_Electron_Affinity_ev 0.489

PM7_Ionization_Energy_ev 8.813

PM7_Energy_Gap_ev 8.324

PM7_Global_Hardness_ev 4.162

PM7_Global_Softness_ev 0.24026910139356078

PM7_Chemical_Potential_ev -4.651

PM7_Electronigativity_ev 4.651

PM7_Back_Donation_Energy_ev -1.0405

PM7_Electrophilicity_ev 2.5987266938971647

OPENEYE_Name 4-[(2~{S},3~{S})-3-[(1~{E},3~{E},5~{Z},8~{Z})-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoic acid

SMILES C(=CC=CCC=CCCCCC)C=CC1C(O1)CCCC(=O)O

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

InChI 1/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(23-18)16-14-17-20(21)22/h6-7,9-13,15,18-19H,2-5,8,14,16-17H2,1H3,(H,21,22)/f/h21H

InChI_3D 1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(23-18)16-14-17-20(21)22/h6-7,9-13,15,18-19H,2-5,8,14,16-17H2,1H3,(H,21,22)/b7-6-,10-9-,12-11+,15-13+/t18-,19-/m0/s1

AuxInfo 1/1/N:12,17,20,18,14,8,7,13,6,4,2,1,3,19,5,16,15,10,11,9,21,23,22/E:(21,22)/F:12,17,20,18,14,8,7,13,6,4,2,1,3,19,5,16,15,10,11,9,23,21,22/rA:53cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;w3;w4;;w7;;s5;s10;;s6s7;s8;s9;s11;s12;s14;s15s16;s17s18;d9;s10s11;s9;s1;s2;s3;s4;s5;s6;s7;s8;s10;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;/rC:-1.2862,-2.3121,0;-2.2257,-2.6545,0;-1.1129,-1.3272,0;-2.399,-3.6393,0;-.1733,-.9849,0;-3.3386,-3.9817,0;-3.6852,-5.9514,0;-4.6247,-6.2938,0;4.7598,1.3654,0;;1,0,0;-5.4912,-11.2181,0;-3.5119,-4.9666,0;-4.798,-7.2787,0;3.8198,1.024,0;1.9399,.3413,0;-5.3179,-10.2333,0;-4.9713,-8.2635,0;2.8799,.6827,0;-5.1446,-9.2484,0;5.5253,.722,0;.5,.8682,0;4.9341,2.35,0;-.903,-2.6334,0;-2.6089,-2.3332,0;-1.496,-1.006,0;-2.0159,-3.9606,0;.2098,-1.3061,0;-3.7217,-3.6604,0;-3.302,-6.2727,0;-5.0079,-5.9725,0;-.47,.1707,0;1.0866,-.4924,0;-4.9988,-11.3048,0;-5.9836,-11.1315,0;-5.5778,-11.7106,0;-3.0194,-5.0532,0;-4.0043,-4.8799,0;-4.3056,-7.3653,0;-5.2905,-7.192,0;3.9905,.5541,0;3.6491,1.494,0;1.7693,.8113,0;2.1106,-.1286,0;-5.8103,-10.1466,0;-4.8255,-10.3199,0;-4.4789,-8.3502,0;-5.4638,-8.1769,0;3.0505,.2127,0;2.7092,1.1527,0;-5.637,-9.1618,0;-4.6522,-9.3351,0;5.4041,2.5207,0;

Duplicates ChEBI15651

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15651.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15651.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15651.sdf

Formula	C₂₀H₃₀O₃
MW	318.46
InChIKey	UFPQIRYSPUYQHK-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	53
Rotat_Bonds	14
Unbranched_Chain	14
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.82
logP	5.2039
PSA	49.83
MR	97.1008
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.10199
PM7_Total_Energy_ev	-3746.03254
PM7_Electronic_Energy_ev	-28258.08468
PM7_Dipole_Debye	1.32834
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.813
PM7_LUMO_Energy_ev	-0.489
PM7_COSMO_Area_square_ang	389.89
PM7_COSMO_Volue_cubic_ang	453.24
PM7_Electron_Affinity_ev	0.489
PM7_Ionization_Energy_ev	8.813
PM7_Energy_Gap_ev	8.324
PM7_Global_Hardness_ev	4.162
PM7_Global_Softness_ev	0.24026910139356078
PM7_Chemical_Potential_ev	-4.651
PM7_Electronigativity_ev	4.651
PM7_Back_Donation_Energy_ev	-1.0405
PM7_Electrophilicity_ev	2.5987266938971647
OPENEYE_Name	4-[(2~{S},3~{S})-3-[(1~{E},3~{E},5~{Z},8~{Z})-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoic acid
SMILES	C(=CC=CCC=CCCCCC)C=CC1C(O1)CCCC(=O)O
Canonical_SMILES	CCCCC/C=CC/C=CC=CC=C[C@@H]1O[C@H]1CCCC(=O)O
InChI	1/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(23-18)16-14-17-20(21)22/h6-7,9-13,15,18-19H,2-5,8,14,16-17H2,1H3,(H,21,22)/f/h21H
InChI_3D	1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(23-18)16-14-17-20(21)22/h6-7,9-13,15,18-19H,2-5,8,14,16-17H2,1H3,(H,21,22)/b7-6-,10-9-,12-11+,15-13+/t18-,19-/m0/s1
AuxInfo	1/1/N:12,17,20,18,14,8,7,13,6,4,2,1,3,19,5,16,15,10,11,9,21,23,22/E:(21,22)/F:12,17,20,18,14,8,7,13,6,4,2,1,3,19,5,16,15,10,11,9,23,21,22/rA:53cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;w3;w4;;w7;;s5;s10;;s6s7;s8;s9;s11;s12;s14;s15s16;s17s18;d9;s10s11;s9;s1;s2;s3;s4;s5;s6;s7;s8;s10;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;/rC:-1.2862,-2.3121,0;-2.2257,-2.6545,0;-1.1129,-1.3272,0;-2.399,-3.6393,0;-.1733,-.9849,0;-3.3386,-3.9817,0;-3.6852,-5.9514,0;-4.6247,-6.2938,0;4.7598,1.3654,0;;1,0,0;-5.4912,-11.2181,0;-3.5119,-4.9666,0;-4.798,-7.2787,0;3.8198,1.024,0;1.9399,.3413,0;-5.3179,-10.2333,0;-4.9713,-8.2635,0;2.8799,.6827,0;-5.1446,-9.2484,0;5.5253,.722,0;.5,.8682,0;4.9341,2.35,0;-.903,-2.6334,0;-2.6089,-2.3332,0;-1.496,-1.006,0;-2.0159,-3.9606,0;.2098,-1.3061,0;-3.7217,-3.6604,0;-3.302,-6.2727,0;-5.0079,-5.9725,0;-.47,.1707,0;1.0866,-.4924,0;-4.9988,-11.3048,0;-5.9836,-11.1315,0;-5.5778,-11.7106,0;-3.0194,-5.0532,0;-4.0043,-4.8799,0;-4.3056,-7.3653,0;-5.2905,-7.192,0;3.9905,.5541,0;3.6491,1.494,0;1.7693,.8113,0;2.1106,-.1286,0;-5.8103,-10.1466,0;-4.8255,-10.3199,0;-4.4789,-8.3502,0;-5.4638,-8.1769,0;3.0505,.2127,0;2.7092,1.1527,0;-5.637,-9.1618,0;-4.6522,-9.3351,0;5.4041,2.5207,0;
Duplicates	ChEBI15651
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15651.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15651.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15651.sdf