CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9079_p0 (4087)

Formula C₁₃H₁₅NO₂

MW 217.27

InChIKey SWZMSZQQJRKFBP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 16

Number_Rings 4

Number_Bonds 34

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.53

logP 1.3429

PSA 29.54

MR 63.335

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.28266

PM7_Total_Energy_ev -2574.78832

PM7_Electronic_Energy_ev -17513.89699

PM7_Dipole_Debye 5.06801

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.22

PM7_LUMO_Energy_ev -0.92

PM7_COSMO_Area_square_ang 226.28

PM7_COSMO_Volue_cubic_ang 254.24

PM7_Electron_Affinity_ev 0.92

PM7_Ionization_Energy_ev 9.22

PM7_Energy_Gap_ev 8.3

PM7_Global_Hardness_ev 4.15

PM7_Global_Softness_ev 0.24096385542168675

PM7_Chemical_Potential_ev -5.07

PM7_Electronigativity_ev 5.07

PM7_Back_Donation_Energy_ev -1.0375

PM7_Electrophilicity_ev 3.096975903614458

OPENEYE_Name (1~{S},2~{R},7~{S},8~{S})-14-oxa-7-azatetracyclo[6.6.1.0^{1,11}.0^{2,7}]pentadeca-9,11-dien-13-one

SMILES C1=CC2CC3(C1=CC(=O)O3)C4N2CCCC4

Canonical_SMILES O=C1C=C2[C@@]3(O1)C[C@@H](C=C2)N1[C@@H]3CCCC1

InChI 1/C13H15NO2/c15-12-7-9-4-5-10-8-13(9,16-12)11-3-1-2-6-14(10)11/h4-5,7,10-11H,1-3,6,8H2

InChI_3D 1S/C13H15NO2/c15-12-7-9-4-5-10-8-13(9,16-12)11-3-1-2-6-14(10)11/h4-5,7,10-11H,1-3,6,8H2/t10-,11-,13+/m1/s1

AuxInfo 1/0/N:6,7,8,1,3,10,2,9,4,11,12,5,13,14,15,16/rA:31cCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:;d1;s1d2;s2;;s6;s6;;s7;s3s9;s8;s4s9s12;s10s11s12;d5;s5s13;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;/rC:4.1818,-.5241,0;3.9955,-2.3558,0;3.683,.344,0;3.683,-1.394,0;3.1774,-2.9504,0;-.0104,-1.0056,0;;.8559,-1.5201,0;3.2776,-.5845,0;.8767,.491,0;2.6771,.344,0;1.7271,-1.0235,0;2.6716,-1.394,0;1.7375,-.0181,0;3.1775,-3.9504,0;2.3592,-2.356,0;4.6818,-.5239,0;4.471,-2.5103,0;3.9334,.7768,0;-.1869,-1.4734,0;-.5018,-.9134,0;-.4933,-.0813,0;-.1653,.4719,0;1.1743,-1.9056,0;.5307,-1.8999,0;3.6625,-.2654,0;3.6398,-.9292,0;.56,.8779,0;1.2024,.8704,0;2.5857,.8356,0;1.7631,-1.5222,0;

Duplicates ChEBI9079_p0;ChEBI91602_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9079_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9079_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9079_p0.sdf

Formula	C₁₃H₁₅NO₂
MW	217.27
InChIKey	SWZMSZQQJRKFBP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	16
Number_Rings	4
Number_Bonds	34
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.53
logP	1.3429
PSA	29.54
MR	63.335
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.28266
PM7_Total_Energy_ev	-2574.78832
PM7_Electronic_Energy_ev	-17513.89699
PM7_Dipole_Debye	5.06801
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.22
PM7_LUMO_Energy_ev	-0.92
PM7_COSMO_Area_square_ang	226.28
PM7_COSMO_Volue_cubic_ang	254.24
PM7_Electron_Affinity_ev	0.92
PM7_Ionization_Energy_ev	9.22
PM7_Energy_Gap_ev	8.3
PM7_Global_Hardness_ev	4.15
PM7_Global_Softness_ev	0.24096385542168675
PM7_Chemical_Potential_ev	-5.07
PM7_Electronigativity_ev	5.07
PM7_Back_Donation_Energy_ev	-1.0375
PM7_Electrophilicity_ev	3.096975903614458
OPENEYE_Name	(1~{S},2~{R},7~{S},8~{S})-14-oxa-7-azatetracyclo[6.6.1.0^{1,11}.0^{2,7}]pentadeca-9,11-dien-13-one
SMILES	C1=CC2CC3(C1=CC(=O)O3)C4N2CCCC4
Canonical_SMILES	O=C1C=C2[C@@]3(O1)C[C@@H](C=C2)N1[C@@H]3CCCC1
InChI	1/C13H15NO2/c15-12-7-9-4-5-10-8-13(9,16-12)11-3-1-2-6-14(10)11/h4-5,7,10-11H,1-3,6,8H2
InChI_3D	1S/C13H15NO2/c15-12-7-9-4-5-10-8-13(9,16-12)11-3-1-2-6-14(10)11/h4-5,7,10-11H,1-3,6,8H2/t10-,11-,13+/m1/s1
AuxInfo	1/0/N:6,7,8,1,3,10,2,9,4,11,12,5,13,14,15,16/rA:31cCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:;d1;s1d2;s2;;s6;s6;;s7;s3s9;s8;s4s9s12;s10s11s12;d5;s5s13;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;/rC:4.1818,-.5241,0;3.9955,-2.3558,0;3.683,.344,0;3.683,-1.394,0;3.1774,-2.9504,0;-.0104,-1.0056,0;;.8559,-1.5201,0;3.2776,-.5845,0;.8767,.491,0;2.6771,.344,0;1.7271,-1.0235,0;2.6716,-1.394,0;1.7375,-.0181,0;3.1775,-3.9504,0;2.3592,-2.356,0;4.6818,-.5239,0;4.471,-2.5103,0;3.9334,.7768,0;-.1869,-1.4734,0;-.5018,-.9134,0;-.4933,-.0813,0;-.1653,.4719,0;1.1743,-1.9056,0;.5307,-1.8999,0;3.6625,-.2654,0;3.6398,-.9292,0;.56,.8779,0;1.2024,.8704,0;2.5857,.8356,0;1.7631,-1.5222,0;
Duplicates	ChEBI9079_p0;ChEBI91602_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9079_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9079_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9079_p0.sdf