CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9079_p7 (4088)

Formula C₁₃H₁₆NO₂

MW 218.27

InChIKey SWZMSZQQJRKFBP-NTYDCKBBNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 32

Number_Heavy_Atoms 16

Number_Rings 4

Number_Bonds 35

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.53

logP 1.5571

PSA 30.74

MR 64.2977

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 117.58083

PM7_Total_Energy_ev -2581.8249

PM7_Electronic_Energy_ev -17856.66348

PM7_Dipole_Debye 9.38098

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.866

PM7_LUMO_Energy_ev -4.954

PM7_COSMO_Area_square_ang 229.1

PM7_COSMO_Volue_cubic_ang 258.65

PM7_Electron_Affinity_ev 4.954

PM7_Ionization_Energy_ev 13.866

PM7_Energy_Gap_ev 8.912

PM7_Global_Hardness_ev 4.456

PM7_Global_Softness_ev 0.2244165170556553

PM7_Chemical_Potential_ev -9.41

PM7_Electronigativity_ev 9.41

PM7_Back_Donation_Energy_ev -1.114

PM7_Electrophilicity_ev 9.935828096947935

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

SMILES C1=CC2CC3(C1=CC(=O)O3)C4[NH+]2CCCC4

Canonical_SMILES O=C1C=C2[C@@]3(O1)C[C@@H](C=C2)[N@H+]1[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/p+1/fC13H16NO2/h14H/q+1

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/p+1/t10-,11-,13+/m1/s1

AuxInfo 1/1/N:6,7,8,1,3,10,2,9,4,11,12,5,13,14,15,16/F:m/rA:32cCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHH/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;s14;/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;1.3019,-.2636,0;

Duplicates ChEBI9079_p7;ChEBI91602_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9079_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9079_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9079_p7.sdf

Formula	C₁₃H₁₆NO₂
MW	218.27
InChIKey	SWZMSZQQJRKFBP-NTYDCKBBNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	32
Number_Heavy_Atoms	16
Number_Rings	4
Number_Bonds	35
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.53
logP	1.5571
PSA	30.74
MR	64.2977
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	117.58083
PM7_Total_Energy_ev	-2581.8249
PM7_Electronic_Energy_ev	-17856.66348
PM7_Dipole_Debye	9.38098
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.866
PM7_LUMO_Energy_ev	-4.954
PM7_COSMO_Area_square_ang	229.1
PM7_COSMO_Volue_cubic_ang	258.65
PM7_Electron_Affinity_ev	4.954
PM7_Ionization_Energy_ev	13.866
PM7_Energy_Gap_ev	8.912
PM7_Global_Hardness_ev	4.456
PM7_Global_Softness_ev	0.2244165170556553
PM7_Chemical_Potential_ev	-9.41
PM7_Electronigativity_ev	9.41
PM7_Back_Donation_Energy_ev	-1.114
PM7_Electrophilicity_ev	9.935828096947935
OPENEYE_Name	(1~{S},2~{R},7~{S},8~{S})-14-oxa-7-azoniatetracyclo[6.6.1.0^{1,11}.0^{2,7}]pentadeca-9,11-dien-13-one
SMILES	C1=CC2CC3(C1=CC(=O)O3)C4[NH+]2CCCC4
Canonical_SMILES	O=C1C=C2[C@@]3(O1)C[C@@H](C=C2)[N@H+]1[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/p+1/fC13H16NO2/h14H/q+1
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/p+1/t10-,11-,13+/m1/s1
AuxInfo	1/1/N:6,7,8,1,3,10,2,9,4,11,12,5,13,14,15,16/F:m/rA:32cCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHH/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;s14;/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;1.3019,-.2636,0;
Duplicates	ChEBI9079_p7;ChEBI91602_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9079_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9079_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9079_p7.sdf