CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194351 (107601)

Formula C₁₈H₃₁O₄

MW 311.44

InChIKey RQBBZCMCNSJACV-JVINCDQDNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 54

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 54

Rotat_Bonds 16

Unbranched_Chain 7

Chiral_Centers 3

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.55

logP 4.0665

PSA 70.06

MR 90.0706

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -219.38836

PM7_Total_Energy_ev -3812.28559

PM7_Electronic_Energy_ev -27057.61454

PM7_Dipole_Debye 38.50545

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.393

PM7_LUMO_Energy_ev 2.064

PM7_COSMO_Area_square_ang 402.32

PM7_COSMO_Volue_cubic_ang 432.81

PM7_Electron_Affinity_ev -2.064

PM7_Ionization_Energy_ev 4.393

PM7_Energy_Gap_ev 6.457

PM7_Global_Hardness_ev 3.2285

PM7_Global_Softness_ev 0.30974136595942386

PM7_Chemical_Potential_ev -1.1645

PM7_Electronigativity_ev 1.1645

PM7_Back_Donation_Energy_ev -0.807125

PM7_Electrophilicity_ev 0.2100139770791389

OPENEYE_Name 8-[(2~{S},3~{S})-3-[(~{Z},1~{S})-1-hydroxyoct-2-enyl]oxiran-2-yl]octanoate

SMILES C(=CC(C1C(O1)CCCCCCCC(=O)[O-])O)CCCCC

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

InChI 1/C18H32O4/c1-2-3-4-6-9-12-15(19)18-16(22-18)13-10-7-5-8-11-14-17(20)21/h9,12,15-16,18-19H,2-8,10-11,13-14H2,1H3,(H,20,21)/p-1/fC18H31O4/q-1

InChI_3D 1S/C18H32O4/c1-2-3-4-6-9-12-15(19)18-16(22-18)13-10-7-5-8-11-14-17(20)21/h9,12,15-16,18-19H,2-8,10-11,13-14H2,1H3,(H,20,21)/b12-9-/t15-,16-,18-/m0/s1

AuxInfo 1/1/N:6,10,14,11,17,7,16,15,1,13,12,2,9,8,18,4,3,5,22,19,20,21/E:(20,21)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s4;;s1;s3;s4;s6;s7;s8;s9;s10s11;s12;s13;s15s16;s2s5;s3;d3;s4s5;s18;s1;s2;s4;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s22;/rC:3.0542,1.6674,0;2.8799,.6827,0;-7.5195,2.7307,0;;1,0,0;7.7539,3.3741,0;3.9942,2.0087,0;-6.5796,2.3894,0;-.9399,.3413,0;6.814,3.0327,0;4.9341,2.35,0;-5.6396,2.048,0;-1.8799,.6827,0;5.8741,2.6914,0;-4.6997,1.7067,0;-2.8198,1.024,0;-3.7598,1.3654,0;1.9399,.3413,0;-8.2851,2.0874,0;-7.6939,3.7154,0;.5,.8682,0;2.2813,-.5986,0;2.6715,1.989,0;3.2627,.361,0;-.0866,-.4924,0;1.0866,-.4924,0;7.9246,2.9041,0;7.5833,3.844,0;8.2239,3.5447,0;4.1649,1.5387,0;3.8235,2.4787,0;-6.4089,2.8594,0;-6.7502,1.9194,0;-1.1106,-.1286,0;-.7693,.8113,0;6.6433,3.5027,0;6.9847,2.5628,0;5.1048,1.8801,0;4.7634,2.82,0;-5.469,2.518,0;-5.8103,1.5781,0;-2.0505,.2127,0;-1.7092,1.1527,0;5.7034,3.1614,0;6.0447,2.2214,0;-4.529,2.1767,0;-4.8704,1.2367,0;-2.9905,.5541,0;-2.6491,1.494,0;-3.5891,1.8353,0;-3.9304,.8954,0;1.7693,.8113,0;2.7736,-.6858,0;

Duplicates ChEBI194351;ChEBI194352

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194351.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194351.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194351.sdf

Formula	C₁₈H₃₁O₄
MW	311.44
InChIKey	RQBBZCMCNSJACV-JVINCDQDNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	54
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	54
Rotat_Bonds	16
Unbranched_Chain	7
Chiral_Centers	3
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.55
logP	4.0665
PSA	70.06
MR	90.0706
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-219.38836
PM7_Total_Energy_ev	-3812.28559
PM7_Electronic_Energy_ev	-27057.61454
PM7_Dipole_Debye	38.50545
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.393
PM7_LUMO_Energy_ev	2.064
PM7_COSMO_Area_square_ang	402.32
PM7_COSMO_Volue_cubic_ang	432.81
PM7_Electron_Affinity_ev	-2.064
PM7_Ionization_Energy_ev	4.393
PM7_Energy_Gap_ev	6.457
PM7_Global_Hardness_ev	3.2285
PM7_Global_Softness_ev	0.30974136595942386
PM7_Chemical_Potential_ev	-1.1645
PM7_Electronigativity_ev	1.1645
PM7_Back_Donation_Energy_ev	-0.807125
PM7_Electrophilicity_ev	0.2100139770791389
OPENEYE_Name	8-[(2~{S},3~{S})-3-[(~{Z},1~{S})-1-hydroxyoct-2-enyl]oxiran-2-yl]octanoate
SMILES	C(=CC(C1C(O1)CCCCCCCC(=O)[O-])O)CCCCC
Canonical_SMILES	CCCCC/C=C[C@@H]([C@@H]1O[C@H]1CCCCCCCC(=O)O)O
InChI	1/C18H32O4/c1-2-3-4-6-9-12-15(19)18-16(22-18)13-10-7-5-8-11-14-17(20)21/h9,12,15-16,18-19H,2-8,10-11,13-14H2,1H3,(H,20,21)/p-1/fC18H31O4/q-1
InChI_3D	1S/C18H32O4/c1-2-3-4-6-9-12-15(19)18-16(22-18)13-10-7-5-8-11-14-17(20)21/h9,12,15-16,18-19H,2-8,10-11,13-14H2,1H3,(H,20,21)/b12-9-/t15-,16-,18-/m0/s1
AuxInfo	1/1/N:6,10,14,11,17,7,16,15,1,13,12,2,9,8,18,4,3,5,22,19,20,21/E:(20,21)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s4;;s1;s3;s4;s6;s7;s8;s9;s10s11;s12;s13;s15s16;s2s5;s3;d3;s4s5;s18;s1;s2;s4;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s22;/rC:3.0542,1.6674,0;2.8799,.6827,0;-7.5195,2.7307,0;;1,0,0;7.7539,3.3741,0;3.9942,2.0087,0;-6.5796,2.3894,0;-.9399,.3413,0;6.814,3.0327,0;4.9341,2.35,0;-5.6396,2.048,0;-1.8799,.6827,0;5.8741,2.6914,0;-4.6997,1.7067,0;-2.8198,1.024,0;-3.7598,1.3654,0;1.9399,.3413,0;-8.2851,2.0874,0;-7.6939,3.7154,0;.5,.8682,0;2.2813,-.5986,0;2.6715,1.989,0;3.2627,.361,0;-.0866,-.4924,0;1.0866,-.4924,0;7.9246,2.9041,0;7.5833,3.844,0;8.2239,3.5447,0;4.1649,1.5387,0;3.8235,2.4787,0;-6.4089,2.8594,0;-6.7502,1.9194,0;-1.1106,-.1286,0;-.7693,.8113,0;6.6433,3.5027,0;6.9847,2.5628,0;5.1048,1.8801,0;4.7634,2.82,0;-5.469,2.518,0;-5.8103,1.5781,0;-2.0505,.2127,0;-1.7092,1.1527,0;5.7034,3.1614,0;6.0447,2.2214,0;-4.529,2.1767,0;-4.8704,1.2367,0;-2.9905,.5541,0;-2.6491,1.494,0;-3.5891,1.8353,0;-3.9304,.8954,0;1.7693,.8113,0;2.7736,-.6858,0;
Duplicates	ChEBI194351;ChEBI194352
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194351.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194351.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194351.sdf