CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183412_s0_t0 (98227)

Formula C₁₁H₁₆N₂O₃

MW 224.26

InChIKey CGLPKGVDOFMFCQ-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.44

logP 2.01

PSA 78.76

MR 63.7302

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.29362

PM7_Total_Energy_ev -2822.88015

PM7_Electronic_Energy_ev -18406.36618

PM7_Dipole_Debye 5.23703

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.966

PM7_LUMO_Energy_ev -0.382

PM7_COSMO_Area_square_ang 240.46

PM7_COSMO_Volue_cubic_ang 270.7

PM7_Electron_Affinity_ev 0.382

PM7_Ionization_Energy_ev 9.966

PM7_Energy_Gap_ev 9.584

PM7_Global_Hardness_ev 4.792

PM7_Global_Softness_ev 0.20868113522537562

PM7_Chemical_Potential_ev -5.174

PM7_Electronigativity_ev 5.174

PM7_Back_Donation_Energy_ev -1.198

PM7_Electrophilicity_ev 2.7932257929883137

OPENEYE_Name (5~{R},6~{R})-6-[(1~{R})-cyclohex-3-en-1-yl]-5-nitro-piperidin-2-one

SMILES C1=CCC(CC1)C2C(CCC(=O)N2)[N+](=O)[O-]

Canonical_SMILES O=C1CC[C@H]([C@H](N1)[C@@H]1CCC=CC1)[N](=O)O

InChI 1/C11H16N2O3/c14-10-7-6-9(13(15)16)11(12-10)8-4-2-1-3-5-8/h1-2,8-9,11H,3-7H2,(H,12,14)/f/h12H

InChI_3D 1S/C11H17N2O3/c14-10-7-6-9(13(15)16)11(12-10)8-4-2-1-3-5-8/h1-2,8-9,11H,3-7H2,(H,12,14)(H,15,16)/t8-,9+,11+/m0/s1

AuxInfo 1/1/N:1,2,4,5,7,8,6,9,11,3,10,12,13,15,14,16/E:(15,16)/F:m/E:m/CRV:13.5/rA:32cCCCCCCCCCCCNN+O-OOHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;s3;s4;s6;s5s7;s9;s8s10;s3s10;s11;s13;d3;d13;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;/rC:3.2195,4.1397,0;3.2165,3.1397,0;-.8675,1.5027,0;2.3578,4.6473,0;2.343,2.6422,0;-.8675,.4975,0;1.4844,4.1499,0;;1.4725,3.1448,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.4629,-1.1481,0;2.4473,-1.3237,0;-1.735,2.0001,0;.8186,-1.9129,0;3.6539,4.3871,0;3.6484,2.8878,0;2.0391,5.0325,0;2.6822,5.0278,0;2.6629,2.2579,0;2.0208,2.2598,0;-1.0376,.0273,0;-1.36,.5838,0;.9911,4.0679,0;1.3171,4.621,0;.321,-.3833,0;-.321,-.3833,0;.9808,3.2355,0;1.3597,1.4149,0;1.36,.5838,0;0,2.5104,0;

Duplicates ChEBI183412_s0_t0;ChEBI183412_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183412_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183412_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183412_s0_t0.sdf

Formula	C₁₁H₁₆N₂O₃
MW	224.26
InChIKey	CGLPKGVDOFMFCQ-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.44
logP	2.01
PSA	78.76
MR	63.7302
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.29362
PM7_Total_Energy_ev	-2822.88015
PM7_Electronic_Energy_ev	-18406.36618
PM7_Dipole_Debye	5.23703
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.966
PM7_LUMO_Energy_ev	-0.382
PM7_COSMO_Area_square_ang	240.46
PM7_COSMO_Volue_cubic_ang	270.7
PM7_Electron_Affinity_ev	0.382
PM7_Ionization_Energy_ev	9.966
PM7_Energy_Gap_ev	9.584
PM7_Global_Hardness_ev	4.792
PM7_Global_Softness_ev	0.20868113522537562
PM7_Chemical_Potential_ev	-5.174
PM7_Electronigativity_ev	5.174
PM7_Back_Donation_Energy_ev	-1.198
PM7_Electrophilicity_ev	2.7932257929883137
OPENEYE_Name	(5~{R},6~{R})-6-[(1~{R})-cyclohex-3-en-1-yl]-5-nitro-piperidin-2-one
SMILES	C1=CCC(CC1)C2C(CCC(=O)N2)[N+](=O)[O-]
Canonical_SMILES	O=C1CC[C@H]([C@H](N1)[C@@H]1CCC=CC1)[N](=O)O
InChI	1/C11H16N2O3/c14-10-7-6-9(13(15)16)11(12-10)8-4-2-1-3-5-8/h1-2,8-9,11H,3-7H2,(H,12,14)/f/h12H
InChI_3D	1S/C11H17N2O3/c14-10-7-6-9(13(15)16)11(12-10)8-4-2-1-3-5-8/h1-2,8-9,11H,3-7H2,(H,12,14)(H,15,16)/t8-,9+,11+/m0/s1
AuxInfo	1/1/N:1,2,4,5,7,8,6,9,11,3,10,12,13,15,14,16/E:(15,16)/F:m/E:m/CRV:13.5/rA:32cCCCCCCCCCCCNN+O-OOHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;s3;s4;s6;s5s7;s9;s8s10;s3s10;s11;s13;d3;d13;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;/rC:3.2195,4.1397,0;3.2165,3.1397,0;-.8675,1.5027,0;2.3578,4.6473,0;2.343,2.6422,0;-.8675,.4975,0;1.4844,4.1499,0;;1.4725,3.1448,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.4629,-1.1481,0;2.4473,-1.3237,0;-1.735,2.0001,0;.8186,-1.9129,0;3.6539,4.3871,0;3.6484,2.8878,0;2.0391,5.0325,0;2.6822,5.0278,0;2.6629,2.2579,0;2.0208,2.2598,0;-1.0376,.0273,0;-1.36,.5838,0;.9911,4.0679,0;1.3171,4.621,0;.321,-.3833,0;-.321,-.3833,0;.9808,3.2355,0;1.3597,1.4149,0;1.36,.5838,0;0,2.5104,0;
Duplicates	ChEBI183412_s0_t0;ChEBI183412_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183412_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183412_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183412_s0_t0.sdf