CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182600_s0 (97645)

Formula C₁₁H₁₈N₂O₂

MW 210.28

InChIKey ZDACRNZBFJOLTC-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 3

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 0.66

logP 0.7886

PSA 49.41

MR 64.6907

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.87173

PM7_Total_Energy_ev -2558.14392

PM7_Electronic_Energy_ev -17020.68884

PM7_Dipole_Debye 2.13029

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.479

PM7_LUMO_Energy_ev 0.657

PM7_COSMO_Area_square_ang 241.15

PM7_COSMO_Volue_cubic_ang 268.64

PM7_Electron_Affinity_ev -0.657

PM7_Ionization_Energy_ev 9.479

PM7_Energy_Gap_ev 10.136

PM7_Global_Hardness_ev 5.068

PM7_Global_Softness_ev 0.19731649565903708

PM7_Chemical_Potential_ev -4.411

PM7_Electronigativity_ev 4.411

PM7_Back_Donation_Energy_ev -1.267

PM7_Electrophilicity_ev 1.9195857340173639

OPENEYE_Name (3~{S},8~{a}~{R})-3-[(1~{R})-1-methylpropyl]-2,3,6,7,8,8~{a}-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

SMILES C1(=O)C2CCCN2C(=O)C(N1)C(C)CC

Canonical_SMILES CC[C@H]([C@@H]1NC(=O)[C@@H]2N(C1=O)CCC2)C

InChI 1/C11H18N2O2/c1-3-7(2)9-11(15)13-6-4-5-8(13)10(14)12-9/h7-9H,3-6H2,1-2H3,(H,12,14)/f/h12H

InChI_3D 1S/C11H18N2O2/c1-3-7(2)9-11(15)13-6-4-5-8(13)10(14)12-9/h7-9H,3-6H2,1-2H3,(H,12,14)/t7-,8-,9+/m1/s1

AuxInfo 1/1/N:8,9,10,3,4,5,11,6,7,1,2,12,13,14,15/F:m/rA:33cCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2;;;s8;s7s9s10;s1s7;s2s5s6;d1;d2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;/rC:.868,-1.5037,0;.868,.5079,0;3.2858,-.5036,0;2.6938,-1.3184,0;2.6938,.311,0;1.736,-1.0071,0;;-3.6918,-.6583,0;-1.8984,.6772,0;-2.7073,-.4828,0;-1.7228,-.3072,0;0,-1.0058,0;1.736,0,0;.8674,-2.5037,0;.868,1.5079,0;3.6573,-.169,0;3.6574,-.8382,0;3.1268,-1.5684,0;2.4904,-1.7752,0;2.4905,.7678,0;3.1268,.561,0;1.3035,-.7562,0;-.1728,.4692,0;-3.7795,-.1661,0;-3.604,-1.1506,0;-4.184,-.7461,0;-1.4061,.765,0;-1.9862,1.1695,0;-2.3906,.5895,0;-2.6195,-.975,0;-2.7951,.0094,0;-1.635,-.7995,0;-.4327,-1.2564,0;

Duplicates ChEBI182600_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182600_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182600_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182600_s0.sdf

Formula	C₁₁H₁₈N₂O₂
MW	210.28
InChIKey	ZDACRNZBFJOLTC-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	3
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	0.66
logP	0.7886
PSA	49.41
MR	64.6907
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.87173
PM7_Total_Energy_ev	-2558.14392
PM7_Electronic_Energy_ev	-17020.68884
PM7_Dipole_Debye	2.13029
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.479
PM7_LUMO_Energy_ev	0.657
PM7_COSMO_Area_square_ang	241.15
PM7_COSMO_Volue_cubic_ang	268.64
PM7_Electron_Affinity_ev	-0.657
PM7_Ionization_Energy_ev	9.479
PM7_Energy_Gap_ev	10.136
PM7_Global_Hardness_ev	5.068
PM7_Global_Softness_ev	0.19731649565903708
PM7_Chemical_Potential_ev	-4.411
PM7_Electronigativity_ev	4.411
PM7_Back_Donation_Energy_ev	-1.267
PM7_Electrophilicity_ev	1.9195857340173639
OPENEYE_Name	(3~{S},8~{a}~{R})-3-[(1~{R})-1-methylpropyl]-2,3,6,7,8,8~{a}-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILES	C1(=O)C2CCCN2C(=O)C(N1)C(C)CC
Canonical_SMILES	CC[C@H]([C@@H]1NC(=O)[C@@H]2N(C1=O)CCC2)C
InChI	1/C11H18N2O2/c1-3-7(2)9-11(15)13-6-4-5-8(13)10(14)12-9/h7-9H,3-6H2,1-2H3,(H,12,14)/f/h12H
InChI_3D	1S/C11H18N2O2/c1-3-7(2)9-11(15)13-6-4-5-8(13)10(14)12-9/h7-9H,3-6H2,1-2H3,(H,12,14)/t7-,8-,9+/m1/s1
AuxInfo	1/1/N:8,9,10,3,4,5,11,6,7,1,2,12,13,14,15/F:m/rA:33cCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2;;;s8;s7s9s10;s1s7;s2s5s6;d1;d2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;/rC:.868,-1.5037,0;.868,.5079,0;3.2858,-.5036,0;2.6938,-1.3184,0;2.6938,.311,0;1.736,-1.0071,0;;-3.6918,-.6583,0;-1.8984,.6772,0;-2.7073,-.4828,0;-1.7228,-.3072,0;0,-1.0058,0;1.736,0,0;.8674,-2.5037,0;.868,1.5079,0;3.6573,-.169,0;3.6574,-.8382,0;3.1268,-1.5684,0;2.4904,-1.7752,0;2.4905,.7678,0;3.1268,.561,0;1.3035,-.7562,0;-.1728,.4692,0;-3.7795,-.1661,0;-3.604,-1.1506,0;-4.184,-.7461,0;-1.4061,.765,0;-1.9862,1.1695,0;-2.3906,.5895,0;-2.6195,-.975,0;-2.7951,.0094,0;-1.635,-.7995,0;-.4327,-1.2564,0;
Duplicates	ChEBI182600_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182600_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182600_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182600_s0.sdf