CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177987 (94191)

Formula C₁₁H₁₆O₃

MW 196.25

InChIKey QHOHOFWVHHZVOP-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 7

Unbranched_Chain 5

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 1.64

logP 1.8122

PSA 49.83

MR 53.8958

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.5204

PM7_Total_Energy_ev -2451.58277

PM7_Electronic_Energy_ev -13403.37836

PM7_Dipole_Debye 2.00085

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.291

PM7_LUMO_Energy_ev 0.686

PM7_COSMO_Area_square_ang 260.2

PM7_COSMO_Volue_cubic_ang 259.48

PM7_Electron_Affinity_ev -0.686

PM7_Ionization_Energy_ev 10.291

PM7_Energy_Gap_ev 10.977

PM7_Global_Hardness_ev 5.4885

PM7_Global_Softness_ev 0.1821991436640248

PM7_Chemical_Potential_ev -4.8025

PM7_Electronigativity_ev 4.8025

PM7_Back_Donation_Energy_ev -1.372125

PM7_Electrophilicity_ev 2.101121094105858

OPENEYE_Name 4-[(2~{S},3~{S})-3-pent-1-ynyloxiran-2-yl]butanoic acid

SMILES C(#CCCC)C1C(O1)CCCC(=O)O

Canonical_SMILES CCCC#C[C@@H]1O[C@H]1CCCC(=O)O

InChI 1/C11H16O3/c1-2-3-4-6-9-10(14-9)7-5-8-11(12)13/h9-10H,2-3,5,7-8H2,1H3,(H,12,13)/f/h12H

InChI_3D 1S/C11H16O3/c1-2-3-4-6-9-10(14-9)7-5-8-11(12)13/h9-10H,2-3,5,7-8H2,1H3,(H,12,13)/t9-,10-/m0/s1

AuxInfo 1/1/N:6,10,7,2,11,1,9,8,4,5,3,12,14,13/E:(12,13)/F:6,10,7,2,11,1,9,8,4,5,3,14,12,13/rA:30cCCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:t1;;s1;s4;;s2;s3;s5;s6s7;s8s9;d3;s4s5;s3;s4;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;/rC:-.1733,-.9849,0;-.3466,-1.9697,0;4.7598,1.3654,0;;1,0,0;-.8665,-4.9244,0;-.5199,-2.9546,0;3.8198,1.024,0;1.9399,.3413,0;-.6932,-3.9395,0;2.8799,.6827,0;5.5253,.722,0;.5,.8682,0;4.9341,2.35,0;-.47,.1707,0;1.0866,-.4924,0;-.374,-5.011,0;-1.3589,-4.8377,0;-.9531,-5.4168,0;-.0274,-3.0413,0;-1.0123,-2.868,0;3.9905,.5541,0;3.6491,1.494,0;1.7693,.8113,0;2.1106,-.1286,0;-1.1856,-3.8528,0;-.2007,-4.0261,0;3.0505,.2127,0;2.7092,1.1527,0;5.4041,2.5207,0;

Duplicates ChEBI177987

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177987.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177987.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177987.sdf

Formula	C₁₁H₁₆O₃
MW	196.25
InChIKey	QHOHOFWVHHZVOP-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	7
Unbranched_Chain	5
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	1.64
logP	1.8122
PSA	49.83
MR	53.8958
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.5204
PM7_Total_Energy_ev	-2451.58277
PM7_Electronic_Energy_ev	-13403.37836
PM7_Dipole_Debye	2.00085
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.291
PM7_LUMO_Energy_ev	0.686
PM7_COSMO_Area_square_ang	260.2
PM7_COSMO_Volue_cubic_ang	259.48
PM7_Electron_Affinity_ev	-0.686
PM7_Ionization_Energy_ev	10.291
PM7_Energy_Gap_ev	10.977
PM7_Global_Hardness_ev	5.4885
PM7_Global_Softness_ev	0.1821991436640248
PM7_Chemical_Potential_ev	-4.8025
PM7_Electronigativity_ev	4.8025
PM7_Back_Donation_Energy_ev	-1.372125
PM7_Electrophilicity_ev	2.101121094105858
OPENEYE_Name	4-[(2~{S},3~{S})-3-pent-1-ynyloxiran-2-yl]butanoic acid
SMILES	C(#CCCC)C1C(O1)CCCC(=O)O
Canonical_SMILES	CCCC#C[C@@H]1O[C@H]1CCCC(=O)O
InChI	1/C11H16O3/c1-2-3-4-6-9-10(14-9)7-5-8-11(12)13/h9-10H,2-3,5,7-8H2,1H3,(H,12,13)/f/h12H
InChI_3D	1S/C11H16O3/c1-2-3-4-6-9-10(14-9)7-5-8-11(12)13/h9-10H,2-3,5,7-8H2,1H3,(H,12,13)/t9-,10-/m0/s1
AuxInfo	1/1/N:6,10,7,2,11,1,9,8,4,5,3,12,14,13/E:(12,13)/F:6,10,7,2,11,1,9,8,4,5,3,14,12,13/rA:30cCCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:t1;;s1;s4;;s2;s3;s5;s6s7;s8s9;d3;s4s5;s3;s4;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;/rC:-.1733,-.9849,0;-.3466,-1.9697,0;4.7598,1.3654,0;;1,0,0;-.8665,-4.9244,0;-.5199,-2.9546,0;3.8198,1.024,0;1.9399,.3413,0;-.6932,-3.9395,0;2.8799,.6827,0;5.5253,.722,0;.5,.8682,0;4.9341,2.35,0;-.47,.1707,0;1.0866,-.4924,0;-.374,-5.011,0;-1.3589,-4.8377,0;-.9531,-5.4168,0;-.0274,-3.0413,0;-1.0123,-2.868,0;3.9905,.5541,0;3.6491,1.494,0;1.7693,.8113,0;2.1106,-.1286,0;-1.1856,-3.8528,0;-.2007,-4.0261,0;3.0505,.2127,0;2.7092,1.1527,0;5.4041,2.5207,0;
Duplicates	ChEBI177987
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177987.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177987.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177987.sdf