CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9691 (4456)

Formula C₁₆H₁₇NO₃

MW 271.32

InChIKey GQIJYUMTOUBHSH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.1

logP 2.545

PSA 38.77

MR 80.668

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.31608

PM7_Total_Energy_ev -3265.18828

PM7_Electronic_Energy_ev -20900.16042

PM7_Dipole_Debye 4.0979

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.772

PM7_LUMO_Energy_ev -0.845

PM7_COSMO_Area_square_ang 311.17

PM7_COSMO_Volue_cubic_ang 326.16

PM7_Electron_Affinity_ev 0.845

PM7_Ionization_Energy_ev 8.772

PM7_Energy_Gap_ev 7.927

PM7_Global_Hardness_ev 3.9635

PM7_Global_Softness_ev 0.25230225810521006

PM7_Chemical_Potential_ev -4.8085

PM7_Electronigativity_ev 4.8085

PM7_Back_Donation_Energy_ev -0.990875

PM7_Electrophilicity_ev 2.9168250599217864

OPENEYE_Name (2~{E},4~{E})-5-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-yl-penta-2,4-dien-1-one

SMILES c1cc2c(cc1C=CC=CC(=O)N3CCCC3)OCO2

Canonical_SMILES O=C(N1CCCC1)/C=C/C=C/c1ccc2c(c1)OCO2

InChI 1/C16H17NO3/c18-16(17-9-3-4-10-17)6-2-1-5-13-7-8-14-15(11-13)20-12-19-14/h1-2,5-8,11H,3-4,9-10,12H2

InChI_3D 1S/C16H17NO3/c18-16(17-9-3-4-10-17)6-2-1-5-13-7-8-14-15(11-13)20-12-19-14/h1-2,5-8,11H,3-4,9-10,12H2/b5-1+,6-2+

AuxInfo 1/0/N:8,9,12,13,7,10,1,2,14,15,3,16,4,5,6,11,17,18,19,20/E:(3,4)(9,10)/rA:37nCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;w9;s10;;s12;s12;s13;;s11s14s15;d11;s5s16;s6s16;s1;s2;s3;s7;s8;s9;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:3.0919,7.0524,0;3.9598,7.5604,0;3.9601,5.5488,0;3.092,6.0466,0;4.8279,7.0526,0;4.828,6.0455,0;2.2267,5.5452,0;2.2283,4.5452,0;1.363,4.0439,0;1.3645,3.0439,0;.4993,2.5426,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;6.3777,6.5492,0;.5008,1.5426,0;-.3675,3.0413,0;5.7856,7.3637,0;5.7858,5.7343,0;2.6581,7.3011,0;3.9597,8.0604,0;3.9598,5.0488,0;1.7933,5.7946,0;2.6617,4.2959,0;.9296,4.2933,0;1.7979,2.7946,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;6.7492,6.8838,0;6.7494,6.2147,0;

Duplicates ChEBI9691

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9691.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9691.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9691.sdf

Formula	C₁₆H₁₇NO₃
MW	271.32
InChIKey	GQIJYUMTOUBHSH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.1
logP	2.545
PSA	38.77
MR	80.668
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.31608
PM7_Total_Energy_ev	-3265.18828
PM7_Electronic_Energy_ev	-20900.16042
PM7_Dipole_Debye	4.0979
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.772
PM7_LUMO_Energy_ev	-0.845
PM7_COSMO_Area_square_ang	311.17
PM7_COSMO_Volue_cubic_ang	326.16
PM7_Electron_Affinity_ev	0.845
PM7_Ionization_Energy_ev	8.772
PM7_Energy_Gap_ev	7.927
PM7_Global_Hardness_ev	3.9635
PM7_Global_Softness_ev	0.25230225810521006
PM7_Chemical_Potential_ev	-4.8085
PM7_Electronigativity_ev	4.8085
PM7_Back_Donation_Energy_ev	-0.990875
PM7_Electrophilicity_ev	2.9168250599217864
OPENEYE_Name	(2~{E},4~{E})-5-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-yl-penta-2,4-dien-1-one
SMILES	c1cc2c(cc1C=CC=CC(=O)N3CCCC3)OCO2
Canonical_SMILES	O=C(N1CCCC1)/C=C/C=C/c1ccc2c(c1)OCO2
InChI	1/C16H17NO3/c18-16(17-9-3-4-10-17)6-2-1-5-13-7-8-14-15(11-13)20-12-19-14/h1-2,5-8,11H,3-4,9-10,12H2
InChI_3D	1S/C16H17NO3/c18-16(17-9-3-4-10-17)6-2-1-5-13-7-8-14-15(11-13)20-12-19-14/h1-2,5-8,11H,3-4,9-10,12H2/b5-1+,6-2+
AuxInfo	1/0/N:8,9,12,13,7,10,1,2,14,15,3,16,4,5,6,11,17,18,19,20/E:(3,4)(9,10)/rA:37nCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;w9;s10;;s12;s12;s13;;s11s14s15;d11;s5s16;s6s16;s1;s2;s3;s7;s8;s9;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:3.0919,7.0524,0;3.9598,7.5604,0;3.9601,5.5488,0;3.092,6.0466,0;4.8279,7.0526,0;4.828,6.0455,0;2.2267,5.5452,0;2.2283,4.5452,0;1.363,4.0439,0;1.3645,3.0439,0;.4993,2.5426,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;6.3777,6.5492,0;.5008,1.5426,0;-.3675,3.0413,0;5.7856,7.3637,0;5.7858,5.7343,0;2.6581,7.3011,0;3.9597,8.0604,0;3.9598,5.0488,0;1.7933,5.7946,0;2.6617,4.2959,0;.9296,4.2933,0;1.7979,2.7946,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;6.7492,6.8838,0;6.7494,6.2147,0;
Duplicates	ChEBI9691
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9691.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9691.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9691.sdf