CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34490_s0 (11000)

Formula C₂₀H₃₂O₃

MW 320.47

InChIKey DBWQSCSXHFNTMO-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 55

Rotat_Bonds 15

Unbranched_Chain 11

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 3.84

logP 5.4279

PSA 49.83

MR 97.5748

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.05921

PM7_Total_Energy_ev -3773.57896

PM7_Electronic_Energy_ev -31135.57072

PM7_Dipole_Debye 1.08947

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.777

PM7_LUMO_Energy_ev 0.754

PM7_COSMO_Area_square_ang 366.48

PM7_COSMO_Volue_cubic_ang 456.9

PM7_Electron_Affinity_ev -0.754

PM7_Ionization_Energy_ev 9.777

PM7_Energy_Gap_ev 10.531

PM7_Global_Hardness_ev 5.2655

PM7_Global_Softness_ev 0.18991548760801444

PM7_Chemical_Potential_ev -4.5115

PM7_Electronigativity_ev 4.5115

PM7_Back_Donation_Energy_ev -1.316375

PM7_Electrophilicity_ev 1.932734996676479

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

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

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

InChI 1/C20H32O3/c1-2-3-4-5-6-7-8-9-12-15-18-19(23-18)16-13-10-11-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/f/h21H

InChI_3D 1S/C20H32O3/c1-2-3-4-5-6-7-8-9-12-15-18-19(23-18)16-13-10-11-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/b7-6-,12-9-,13-10-/t18-,19-/m0/s1

AuxInfo 1/1/N:10,17,20,19,14,5,2,11,1,6,15,3,4,18,12,13,16,8,9,7,21,23,22/E:(21,22)/F:10,17,20,19,14,5,2,11,1,6,15,3,4,18,12,13,16,8,9,7,23,21,22/rA:55cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;;w2;w4;;;s8;;s1s2;s3s8;s4s9;s5;s6;s7;s10;s15s16;s14;s17s19;d7;s8s9;s7;s1;s2;s3;s4;s5;s6;s8;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;/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;7.4052,1.4047,0;;1,0,0;-3.5687,-10.2872,0;-1.5894,-4.0356,0;-.3033,-1.7235,0;1.9399,.3413,0;-2.8756,-6.3477,0;4.5854,.3807,0;6.4653,1.0634,0;-3.3954,-9.3023,0;5.5253,.722,0;-3.0489,-7.3326,0;-3.2221,-8.3175,0;8.1708,.7614,0;.5,.8682,0;7.5796,2.3894,0;-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;-1.097,-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;4.4147,.8506,0;4.7561,-.0893,0;6.6359,.5934,0;6.2946,1.5333,0;-3.8879,-9.2157,0;-2.903,-9.389,0;5.3547,1.192,0;5.696,.252,0;-2.5564,-7.4192,0;-3.5413,-7.2459,0;-3.7146,-8.2308,0;-2.7297,-8.4041,0;8.0495,2.5601,0;

Duplicates ChEBI34490_s0;ChEBI132302;ChEBI132303

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34490_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34490_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34490_s0.sdf

Formula	C₂₀H₃₂O₃
MW	320.47
InChIKey	DBWQSCSXHFNTMO-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	55
Rotat_Bonds	15
Unbranched_Chain	11
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	3.84
logP	5.4279
PSA	49.83
MR	97.5748
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.05921
PM7_Total_Energy_ev	-3773.57896
PM7_Electronic_Energy_ev	-31135.57072
PM7_Dipole_Debye	1.08947
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.777
PM7_LUMO_Energy_ev	0.754
PM7_COSMO_Area_square_ang	366.48
PM7_COSMO_Volue_cubic_ang	456.9
PM7_Electron_Affinity_ev	-0.754
PM7_Ionization_Energy_ev	9.777
PM7_Energy_Gap_ev	10.531
PM7_Global_Hardness_ev	5.2655
PM7_Global_Softness_ev	0.18991548760801444
PM7_Chemical_Potential_ev	-4.5115
PM7_Electronigativity_ev	4.5115
PM7_Back_Donation_Energy_ev	-1.316375
PM7_Electrophilicity_ev	1.932734996676479
OPENEYE_Name	(~{Z})-7-[(2~{S},3~{S})-3-[(2~{Z},5~{Z})-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoic acid
SMILES	C(=CCC1C(O1)CC=CCCCC(=O)O)CC=CCCCCC
Canonical_SMILES	CCCCC/C=CC/C=CC[C@@H]1O[C@H]1C/C=CCCCC(=O)O
InChI	1/C20H32O3/c1-2-3-4-5-6-7-8-9-12-15-18-19(23-18)16-13-10-11-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/f/h21H
InChI_3D	1S/C20H32O3/c1-2-3-4-5-6-7-8-9-12-15-18-19(23-18)16-13-10-11-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/b7-6-,12-9-,13-10-/t18-,19-/m0/s1
AuxInfo	1/1/N:10,17,20,19,14,5,2,11,1,6,15,3,4,18,12,13,16,8,9,7,21,23,22/E:(21,22)/F:10,17,20,19,14,5,2,11,1,6,15,3,4,18,12,13,16,8,9,7,23,21,22/rA:55cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;;w2;w4;;;s8;;s1s2;s3s8;s4s9;s5;s6;s7;s10;s15s16;s14;s17s19;d7;s8s9;s7;s1;s2;s3;s4;s5;s6;s8;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;/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;7.4052,1.4047,0;;1,0,0;-3.5687,-10.2872,0;-1.5894,-4.0356,0;-.3033,-1.7235,0;1.9399,.3413,0;-2.8756,-6.3477,0;4.5854,.3807,0;6.4653,1.0634,0;-3.3954,-9.3023,0;5.5253,.722,0;-3.0489,-7.3326,0;-3.2221,-8.3175,0;8.1708,.7614,0;.5,.8682,0;7.5796,2.3894,0;-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;-1.097,-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;4.4147,.8506,0;4.7561,-.0893,0;6.6359,.5934,0;6.2946,1.5333,0;-3.8879,-9.2157,0;-2.903,-9.389,0;5.3547,1.192,0;5.696,.252,0;-2.5564,-7.4192,0;-3.5413,-7.2459,0;-3.7146,-8.2308,0;-2.7297,-8.4041,0;8.0495,2.5601,0;
Duplicates	ChEBI34490_s0;ChEBI132302;ChEBI132303
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34490_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34490_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34490_s0.sdf