CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187767_s0 (102169)

Formula C₁₆H₂₈O₃

MW 268.4

InChIKey OOBAENXGGRRPTQ-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 47

Rotat_Bonds 13

Unbranched_Chain 8

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 3.58

logP 4.3155

PSA 49.83

MR 79.2948

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.10467

PM7_Total_Energy_ev -3229.2495

PM7_Electronic_Energy_ev -24435.62775

PM7_Dipole_Debye 3.77882

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.781

PM7_LUMO_Energy_ev 0.789

PM7_COSMO_Area_square_ang 311.88

PM7_COSMO_Volue_cubic_ang 387.86

PM7_Electron_Affinity_ev -0.789

PM7_Ionization_Energy_ev 9.781

PM7_Energy_Gap_ev 10.57

PM7_Global_Hardness_ev 5.285

PM7_Global_Softness_ev 0.1892147587511826

PM7_Chemical_Potential_ev -4.496

PM7_Electronigativity_ev 4.496

PM7_Back_Donation_Energy_ev -1.32125

PM7_Electrophilicity_ev 1.9123950804162724

OPENEYE_Name (~{Z})-9-[(2~{R},3~{R})-3-pentyloxiran-2-yl]non-7-enoic acid

SMILES C(=CCCCCCC(=O)O)CC1C(O1)CCCCC

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

InChI 1/C16H28O3/c1-2-3-8-11-14-15(19-14)12-9-6-4-5-7-10-13-16(17)18/h6,9,14-15H,2-5,7-8,10-13H2,1H3,(H,17,18)/f/h17H

InChI_3D 1S/C16H28O3/c1-2-3-8-11-14-15(19-14)12-9-6-4-5-7-10-13-16(17)18/h6,9,14-15H,2-5,7-8,10-13H2,1H3,(H,17,18)/b9-6-/t14-,15-/m1/s1

AuxInfo 1/1/N:6,11,15,8,12,2,16,14,1,13,10,7,9,5,4,3,17,19,18/E:(17,18)/F:6,11,15,8,12,2,16,14,1,13,10,7,9,5,4,3,19,17,18/rA:47cCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s4;;s1s4;s2;s3;s5;s6;s8;s9;s10;s11s14;s12s13;d3;s4s5;s3;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;s19;/rC:-1.8799,.6827,0;-2.0542,1.6674,0;-7.6939,3.7154,0;;1,0,0;5.6997,1.7067,0;-.9399,.3413,0;-2.9942,2.0087,0;-6.7539,3.3741,0;1.9399,.3413,0;4.7598,1.3654,0;-3.9341,2.35,0;-5.814,3.0327,0;2.8799,.6827,0;3.8198,1.024,0;-4.8741,2.6914,0;-7.8682,4.7001,0;.5,.8682,0;-8.4595,3.0721,0;-2.2627,.361,0;-1.6715,1.989,0;-.0866,-.4924,0;1.0866,-.4924,0;5.8704,1.2367,0;5.529,2.1767,0;6.1697,1.8774,0;-.7693,.8113,0;-1.1106,-.1286,0;-3.1649,1.5387,0;-2.8235,2.4787,0;-6.5833,3.844,0;-6.9246,2.9041,0;1.7693,.8113,0;2.1106,-.1286,0;4.5891,1.8353,0;4.9304,.8954,0;-4.1048,1.8801,0;-3.7635,2.82,0;-5.6433,3.5027,0;-5.9847,2.5628,0;2.7092,1.1527,0;3.0505,.2127,0;3.6491,1.494,0;3.9905,.5541,0;-5.0447,2.2214,0;-4.7034,3.1614,0;-8.9294,3.2427,0;

Duplicates ChEBI187767_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187767_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187767_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187767_s0.sdf

Formula	C₁₆H₂₈O₃
MW	268.4
InChIKey	OOBAENXGGRRPTQ-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	47
Rotat_Bonds	13
Unbranched_Chain	8
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	3.58
logP	4.3155
PSA	49.83
MR	79.2948
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.10467
PM7_Total_Energy_ev	-3229.2495
PM7_Electronic_Energy_ev	-24435.62775
PM7_Dipole_Debye	3.77882
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.781
PM7_LUMO_Energy_ev	0.789
PM7_COSMO_Area_square_ang	311.88
PM7_COSMO_Volue_cubic_ang	387.86
PM7_Electron_Affinity_ev	-0.789
PM7_Ionization_Energy_ev	9.781
PM7_Energy_Gap_ev	10.57
PM7_Global_Hardness_ev	5.285
PM7_Global_Softness_ev	0.1892147587511826
PM7_Chemical_Potential_ev	-4.496
PM7_Electronigativity_ev	4.496
PM7_Back_Donation_Energy_ev	-1.32125
PM7_Electrophilicity_ev	1.9123950804162724
OPENEYE_Name	(~{Z})-9-[(2~{R},3~{R})-3-pentyloxiran-2-yl]non-7-enoic acid
SMILES	C(=CCCCCCC(=O)O)CC1C(O1)CCCCC
Canonical_SMILES	CCCCC[C@H]1O[C@@H]1C/C=CCCCCCC(=O)O
InChI	1/C16H28O3/c1-2-3-8-11-14-15(19-14)12-9-6-4-5-7-10-13-16(17)18/h6,9,14-15H,2-5,7-8,10-13H2,1H3,(H,17,18)/f/h17H
InChI_3D	1S/C16H28O3/c1-2-3-8-11-14-15(19-14)12-9-6-4-5-7-10-13-16(17)18/h6,9,14-15H,2-5,7-8,10-13H2,1H3,(H,17,18)/b9-6-/t14-,15-/m1/s1
AuxInfo	1/1/N:6,11,15,8,12,2,16,14,1,13,10,7,9,5,4,3,17,19,18/E:(17,18)/F:6,11,15,8,12,2,16,14,1,13,10,7,9,5,4,3,19,17,18/rA:47cCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s4;;s1s4;s2;s3;s5;s6;s8;s9;s10;s11s14;s12s13;d3;s4s5;s3;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;s19;/rC:-1.8799,.6827,0;-2.0542,1.6674,0;-7.6939,3.7154,0;;1,0,0;5.6997,1.7067,0;-.9399,.3413,0;-2.9942,2.0087,0;-6.7539,3.3741,0;1.9399,.3413,0;4.7598,1.3654,0;-3.9341,2.35,0;-5.814,3.0327,0;2.8799,.6827,0;3.8198,1.024,0;-4.8741,2.6914,0;-7.8682,4.7001,0;.5,.8682,0;-8.4595,3.0721,0;-2.2627,.361,0;-1.6715,1.989,0;-.0866,-.4924,0;1.0866,-.4924,0;5.8704,1.2367,0;5.529,2.1767,0;6.1697,1.8774,0;-.7693,.8113,0;-1.1106,-.1286,0;-3.1649,1.5387,0;-2.8235,2.4787,0;-6.5833,3.844,0;-6.9246,2.9041,0;1.7693,.8113,0;2.1106,-.1286,0;4.5891,1.8353,0;4.9304,.8954,0;-4.1048,1.8801,0;-3.7635,2.82,0;-5.6433,3.5027,0;-5.9847,2.5628,0;2.7092,1.1527,0;3.0505,.2127,0;3.6491,1.494,0;3.9905,.5541,0;-5.0447,2.2214,0;-4.7034,3.1614,0;-8.9294,3.2427,0;
Duplicates	ChEBI187767_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187767_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187767_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187767_s0.sdf