CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27706 (7773)

Formula C₁₈H₃₂O₃

MW 296.45

InChIKey CCPPLLJZDQAOHD-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 53

Rotat_Bonds 15

Unbranched_Chain 10

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 4.57

logP 5.0957

PSA 49.83

MR 88.9088

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -152.38523

PM7_Total_Energy_ev -3529.21428

PM7_Electronic_Energy_ev -25153.09368

PM7_Dipole_Debye 1.80027

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.757

PM7_LUMO_Energy_ev 0.814

PM7_COSMO_Area_square_ang 396.04

PM7_COSMO_Volue_cubic_ang 420.9

PM7_Electron_Affinity_ev -0.814

PM7_Ionization_Energy_ev 9.757

PM7_Energy_Gap_ev 10.571

PM7_Global_Hardness_ev 5.2855

PM7_Global_Softness_ev 0.1891968593321351

PM7_Chemical_Potential_ev -4.4715

PM7_Electronigativity_ev 4.4715

PM7_Back_Donation_Energy_ev -1.321375

PM7_Electrophilicity_ev 1.8914305411030177

OPENEYE_Name (~{Z})-11-[(2~{S},3~{R})-3-pentyloxiran-2-yl]undec-9-enoic acid

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

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

InChI 1/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/f/h19H

InChI_3D 1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8-/t16-,17+/m1/s1

AuxInfo 1/1/N:6,11,15,12,16,8,18,2,17,14,1,13,10,7,9,5,4,3,19,21,20/E:(19,20)/F:6,11,15,12,16,8,18,2,17,14,1,13,10,7,9,5,4,3,21,19,20/rA:53cCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s4;;s1s4;s2;s3;s5;s6;s8;s9;s10;s11s14;s12;s13;s16s17;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;s17;s17;s18;s18;s21;/rC:-1.8799,.6827,0;-2.0542,1.6674,0;-9.5738,4.3981,0;;1,0,0;5.6997,1.7067,0;-.9399,.3413,0;-2.9942,2.0087,0;-8.6338,4.0567,0;1.9399,.3413,0;4.7598,1.3654,0;-3.9341,2.35,0;-7.6939,3.7154,0;2.8799,.6827,0;3.8198,1.024,0;-4.8741,2.6914,0;-6.7539,3.3741,0;-5.814,3.0327,0;-9.7481,5.3828,0;.5,.8682,0;-10.3393,3.7547,0;-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;-8.4631,4.5267,0;-8.8045,3.5868,0;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;-7.5232,4.1854,0;-7.8645,3.2454,0;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;-6.5833,3.844,0;-6.9246,2.9041,0;-5.9847,2.5628,0;-5.6433,3.5027,0;-10.8093,3.9254,0;

Duplicates ChEBI27706;ChEBI38299_s0;ChEBI38300;ChEBI165794_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27706.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27706.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27706.sdf

Formula	C₁₈H₃₂O₃
MW	296.45
InChIKey	CCPPLLJZDQAOHD-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	53
Rotat_Bonds	15
Unbranched_Chain	10
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	4.57
logP	5.0957
PSA	49.83
MR	88.9088
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-152.38523
PM7_Total_Energy_ev	-3529.21428
PM7_Electronic_Energy_ev	-25153.09368
PM7_Dipole_Debye	1.80027
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.757
PM7_LUMO_Energy_ev	0.814
PM7_COSMO_Area_square_ang	396.04
PM7_COSMO_Volue_cubic_ang	420.9
PM7_Electron_Affinity_ev	-0.814
PM7_Ionization_Energy_ev	9.757
PM7_Energy_Gap_ev	10.571
PM7_Global_Hardness_ev	5.2855
PM7_Global_Softness_ev	0.1891968593321351
PM7_Chemical_Potential_ev	-4.4715
PM7_Electronigativity_ev	4.4715
PM7_Back_Donation_Energy_ev	-1.321375
PM7_Electrophilicity_ev	1.8914305411030177
OPENEYE_Name	(~{Z})-11-[(2~{S},3~{R})-3-pentyloxiran-2-yl]undec-9-enoic acid
SMILES	C(=CCCCCCCCC(=O)O)CC1C(O1)CCCCC
Canonical_SMILES	CCCCC[C@H]1O[C@H]1C/C=CCCCCCCCC(=O)O
InChI	1/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/f/h19H
InChI_3D	1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8-/t16-,17+/m1/s1
AuxInfo	1/1/N:6,11,15,12,16,8,18,2,17,14,1,13,10,7,9,5,4,3,19,21,20/E:(19,20)/F:6,11,15,12,16,8,18,2,17,14,1,13,10,7,9,5,4,3,21,19,20/rA:53cCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s4;;s1s4;s2;s3;s5;s6;s8;s9;s10;s11s14;s12;s13;s16s17;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;s17;s17;s18;s18;s21;/rC:-1.8799,.6827,0;-2.0542,1.6674,0;-9.5738,4.3981,0;;1,0,0;5.6997,1.7067,0;-.9399,.3413,0;-2.9942,2.0087,0;-8.6338,4.0567,0;1.9399,.3413,0;4.7598,1.3654,0;-3.9341,2.35,0;-7.6939,3.7154,0;2.8799,.6827,0;3.8198,1.024,0;-4.8741,2.6914,0;-6.7539,3.3741,0;-5.814,3.0327,0;-9.7481,5.3828,0;.5,.8682,0;-10.3393,3.7547,0;-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;-8.4631,4.5267,0;-8.8045,3.5868,0;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;-7.5232,4.1854,0;-7.8645,3.2454,0;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;-6.5833,3.844,0;-6.9246,2.9041,0;-5.9847,2.5628,0;-5.6433,3.5027,0;-10.8093,3.9254,0;
Duplicates	ChEBI27706;ChEBI38299_s0;ChEBI38300;ChEBI165794_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27706.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27706.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27706.sdf