CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179205 (95240)

Formula C₁₃H₁₇NO₂

MW 219.28

InChIKey NLJUZIDVCBWHAK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.86

logP 2.2946

PSA 39.07

MR 63.1345

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.11626

PM7_Total_Energy_ev -2603.07218

PM7_Electronic_Energy_ev -16733.26029

PM7_Dipole_Debye 2.21541

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.782

PM7_LUMO_Energy_ev 0.134

PM7_COSMO_Area_square_ang 260.54

PM7_COSMO_Volue_cubic_ang 277.69

PM7_Electron_Affinity_ev -0.134

PM7_Ionization_Energy_ev 8.782

PM7_Energy_Gap_ev 8.916

PM7_Global_Hardness_ev 4.458

PM7_Global_Softness_ev 0.2243158366980709

PM7_Chemical_Potential_ev -4.324

PM7_Electronigativity_ev 4.324

PM7_Back_Donation_Energy_ev -1.1145

PM7_Electrophilicity_ev 2.0970139075818754

OPENEYE_Name 1-(2-methyl-6,7-dihydro-5~{H}-pyrrolizin-3-yl)pentane-1,4-dione

SMILES c1c(c(n2c1CCC2)C(=O)CCC(=O)C)C

Canonical_SMILES CC(=O)CCC(=O)c1c(C)cc2n1CCC2

InChI 1/C13H17NO2/c1-9-8-11-4-3-7-14(11)13(9)12(16)6-5-10(2)15/h8H,3-7H2,1-2H3

InChI_3D 1S/C13H17NO2/c1-9-8-11-4-3-7-14(11)13(9)12(16)6-5-10(2)15/h8H,3-7H2,1-2H3

AuxInfo 1/0/N:10,11,8,7,13,12,9,1,2,6,4,5,3,14,16,15/rA:33nCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:s1;d2;d1;s3;;s4;s7;s8;s2;s6;s5;s6s12;s3s4s9;d5;d6;s1;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;/rC:.5841,.8125,0;;.5923,-.8064,0;1.5372,.508,0;.2883,-1.7591,0;2.3073,-3.978,0;2.4872,.8214,0;3.079,.0148,0;2.4945,-.7973,0;-1,-.0051,0;2.0032,-4.9306,0;.9613,-2.4987,0;1.6343,-3.2383,0;1.5417,-.4924,0;-.6888,-1.9721,0;3.2843,-3.765,0;.4272,1.2873,0;2.2818,1.2772,0;2.9191,1.0734,0;3.449,.3511,0;3.4521,-.3181,0;2.9286,-1.0454,0;2.2932,-1.255,0;-.9974,-.5051,0;-1.0025,.4949,0;-1.5,-.0077,0;2.4795,-5.0827,0;1.5269,-4.7786,0;1.8512,-5.407,0;1.3311,-2.1622,0;.5914,-2.8352,0;1.2644,-3.5748,0;2.0041,-2.9018,0;

Duplicates ChEBI179205

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179205.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179205.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179205.sdf

Formula	C₁₃H₁₇NO₂
MW	219.28
InChIKey	NLJUZIDVCBWHAK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.86
logP	2.2946
PSA	39.07
MR	63.1345
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.11626
PM7_Total_Energy_ev	-2603.07218
PM7_Electronic_Energy_ev	-16733.26029
PM7_Dipole_Debye	2.21541
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.782
PM7_LUMO_Energy_ev	0.134
PM7_COSMO_Area_square_ang	260.54
PM7_COSMO_Volue_cubic_ang	277.69
PM7_Electron_Affinity_ev	-0.134
PM7_Ionization_Energy_ev	8.782
PM7_Energy_Gap_ev	8.916
PM7_Global_Hardness_ev	4.458
PM7_Global_Softness_ev	0.2243158366980709
PM7_Chemical_Potential_ev	-4.324
PM7_Electronigativity_ev	4.324
PM7_Back_Donation_Energy_ev	-1.1145
PM7_Electrophilicity_ev	2.0970139075818754
OPENEYE_Name	1-(2-methyl-6,7-dihydro-5~{H}-pyrrolizin-3-yl)pentane-1,4-dione
SMILES	c1c(c(n2c1CCC2)C(=O)CCC(=O)C)C
Canonical_SMILES	CC(=O)CCC(=O)c1c(C)cc2n1CCC2
InChI	1/C13H17NO2/c1-9-8-11-4-3-7-14(11)13(9)12(16)6-5-10(2)15/h8H,3-7H2,1-2H3
InChI_3D	1S/C13H17NO2/c1-9-8-11-4-3-7-14(11)13(9)12(16)6-5-10(2)15/h8H,3-7H2,1-2H3
AuxInfo	1/0/N:10,11,8,7,13,12,9,1,2,6,4,5,3,14,16,15/rA:33nCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:s1;d2;d1;s3;;s4;s7;s8;s2;s6;s5;s6s12;s3s4s9;d5;d6;s1;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;/rC:.5841,.8125,0;;.5923,-.8064,0;1.5372,.508,0;.2883,-1.7591,0;2.3073,-3.978,0;2.4872,.8214,0;3.079,.0148,0;2.4945,-.7973,0;-1,-.0051,0;2.0032,-4.9306,0;.9613,-2.4987,0;1.6343,-3.2383,0;1.5417,-.4924,0;-.6888,-1.9721,0;3.2843,-3.765,0;.4272,1.2873,0;2.2818,1.2772,0;2.9191,1.0734,0;3.449,.3511,0;3.4521,-.3181,0;2.9286,-1.0454,0;2.2932,-1.255,0;-.9974,-.5051,0;-1.0025,.4949,0;-1.5,-.0077,0;2.4795,-5.0827,0;1.5269,-4.7786,0;1.8512,-5.407,0;1.3311,-2.1622,0;.5914,-2.8352,0;1.2644,-3.5748,0;2.0041,-2.9018,0;
Duplicates	ChEBI179205
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179205.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179205.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179205.sdf