CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182346_s0 (97507)

Formula C₁₁H₁₅NO₃

MW 209.24

InChIKey UZQNZIRCZJBHKR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.22

logP 0.8445

PSA 49.77

MR 57.8218

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.42133

PM7_Total_Energy_ev -2623.9619

PM7_Electronic_Energy_ev -16803.20098

PM7_Dipole_Debye 4.91939

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.449

PM7_LUMO_Energy_ev 0.429

PM7_COSMO_Area_square_ang 224.75

PM7_COSMO_Volue_cubic_ang 246.62

PM7_Electron_Affinity_ev -0.429

PM7_Ionization_Energy_ev 9.449

PM7_Energy_Gap_ev 9.878

PM7_Global_Hardness_ev 4.939

PM7_Global_Softness_ev 0.2024701356549909

PM7_Chemical_Potential_ev -4.51

PM7_Electronigativity_ev 4.51

PM7_Back_Donation_Energy_ev -1.23475

PM7_Electrophilicity_ev 2.05913140311804

OPENEYE_Name (4~{R},5~{S},6~{S},11~{S})-6-ethyl-5-hydroxy-3-oxa-1-azatricyclo[5.3.1.0^{4,11}]undec-7-en-2-one

SMILES C1=C2C(C(C3C2N(C(=O)O3)CC1)O)CC

Canonical_SMILES CC[C@@H]1[C@H](O)[C@H]2[C@@H]3C1=CCCN3C(=O)O2

InChI 1/C11H15NO3/c1-2-6-7-4-3-5-12-8(7)10(9(6)13)15-11(12)14/h4,6,8-10,13H,2-3,5H2,1H3

InChI_3D 1S/C11H15NO3/c1-2-6-7-4-3-5-12-8(7)10(9(6)13)15-11(12)14/h4,6,8-10,13H,2-3,5H2,1H3/t6-,8-,9-,10+/m0/s1

AuxInfo 1/0/N:10,11,4,1,5,6,2,7,9,8,3,12,15,13,14/rA:30cCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:d1;;s1;s4;s2;s2;s7;s6s8;;s6s10;s3s5s7;d3;s3s8;s9;s1;s4;s4;s5;s5;s6;s7;s8;s9;s10;s10;s10;s11;s11;s15;/rC:-1.001,.5909,0;-.996,1.592,0;1.4925,2.4137,0;;.9002,.6011,0;-1.5887,2.3988,0;-.0459,1.9061,0;-.0505,2.9072,0;-1.0042,3.2119,0;-3.6228,.5481,0;-2.8831,1.2211,0;.9076,1.6011,0;2.4925,2.4182,0;.9004,3.2208,0;-2.5241,4.0793,0;-1.4358,.3441,0;.3365,-.3698,0;-.3155,-.3879,0;1.3911,.6962,0;1.0903,.1387,0;-1.962,2.7315,0;-.0435,1.4061,0;-.0528,3.4072,0;-.8031,3.6697,0;-3.9592,.9179,0;-3.2863,.1783,0;-3.9926,.2116,0;-3.2196,1.5909,0;-2.5466,.8512,0;-2.5266,4.5793,0;

Duplicates ChEBI182346_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182346_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182346_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182346_s0.sdf

Formula	C₁₁H₁₅NO₃
MW	209.24
InChIKey	UZQNZIRCZJBHKR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.22
logP	0.8445
PSA	49.77
MR	57.8218
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.42133
PM7_Total_Energy_ev	-2623.9619
PM7_Electronic_Energy_ev	-16803.20098
PM7_Dipole_Debye	4.91939
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.449
PM7_LUMO_Energy_ev	0.429
PM7_COSMO_Area_square_ang	224.75
PM7_COSMO_Volue_cubic_ang	246.62
PM7_Electron_Affinity_ev	-0.429
PM7_Ionization_Energy_ev	9.449
PM7_Energy_Gap_ev	9.878
PM7_Global_Hardness_ev	4.939
PM7_Global_Softness_ev	0.2024701356549909
PM7_Chemical_Potential_ev	-4.51
PM7_Electronigativity_ev	4.51
PM7_Back_Donation_Energy_ev	-1.23475
PM7_Electrophilicity_ev	2.05913140311804
OPENEYE_Name	(4~{R},5~{S},6~{S},11~{S})-6-ethyl-5-hydroxy-3-oxa-1-azatricyclo[5.3.1.0^{4,11}]undec-7-en-2-one
SMILES	C1=C2C(C(C3C2N(C(=O)O3)CC1)O)CC
Canonical_SMILES	CC[C@@H]1[C@H](O)[C@H]2[C@@H]3C1=CCCN3C(=O)O2
InChI	1/C11H15NO3/c1-2-6-7-4-3-5-12-8(7)10(9(6)13)15-11(12)14/h4,6,8-10,13H,2-3,5H2,1H3
InChI_3D	1S/C11H15NO3/c1-2-6-7-4-3-5-12-8(7)10(9(6)13)15-11(12)14/h4,6,8-10,13H,2-3,5H2,1H3/t6-,8-,9-,10+/m0/s1
AuxInfo	1/0/N:10,11,4,1,5,6,2,7,9,8,3,12,15,13,14/rA:30cCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:d1;;s1;s4;s2;s2;s7;s6s8;;s6s10;s3s5s7;d3;s3s8;s9;s1;s4;s4;s5;s5;s6;s7;s8;s9;s10;s10;s10;s11;s11;s15;/rC:-1.001,.5909,0;-.996,1.592,0;1.4925,2.4137,0;;.9002,.6011,0;-1.5887,2.3988,0;-.0459,1.9061,0;-.0505,2.9072,0;-1.0042,3.2119,0;-3.6228,.5481,0;-2.8831,1.2211,0;.9076,1.6011,0;2.4925,2.4182,0;.9004,3.2208,0;-2.5241,4.0793,0;-1.4358,.3441,0;.3365,-.3698,0;-.3155,-.3879,0;1.3911,.6962,0;1.0903,.1387,0;-1.962,2.7315,0;-.0435,1.4061,0;-.0528,3.4072,0;-.8031,3.6697,0;-3.9592,.9179,0;-3.2863,.1783,0;-3.9926,.2116,0;-3.2196,1.5909,0;-2.5466,.8512,0;-2.5266,4.5793,0;
Duplicates	ChEBI182346_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182346_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182346_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182346_s0.sdf