CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181655_s0 (97118)

Formula C₉H₁₄N₂O₃

MW 198.22

InChIKey UBLWFFBGMBRBMC-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.11

logP -0.8767

PSA 69.64

MR 56.2385

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.1183

PM7_Total_Energy_ev -2553.44415

PM7_Electronic_Energy_ev -15530.48822

PM7_Dipole_Debye 3.12968

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.61

PM7_LUMO_Energy_ev 0.593

PM7_COSMO_Area_square_ang 213.78

PM7_COSMO_Volue_cubic_ang 235.04

PM7_Electron_Affinity_ev -0.593

PM7_Ionization_Energy_ev 9.61

PM7_Energy_Gap_ev 10.203

PM7_Global_Hardness_ev 5.1015

PM7_Global_Softness_ev 0.19602077820248948

PM7_Chemical_Potential_ev -4.5085

PM7_Electronigativity_ev 4.5085

PM7_Back_Donation_Energy_ev -1.275375

PM7_Electrophilicity_ev 1.9922152553170636

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

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

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

InChI 1/C9H14N2O3/c1-5(12)7-9(14)11-4-2-3-6(11)8(13)10-7/h5-7,12H,2-4H2,1H3,(H,10,13)/f/h10H

InChI_3D 1S/C9H14N2O3/c1-5(12)7-9(14)11-4-2-3-6(11)8(13)10-7/h5-7,12H,2-4H2,1H3,(H,10,13)/t5-,6+,7-/m0/s1

AuxInfo 1/1/N:8,3,4,5,9,6,7,1,2,10,11,14,12,13/F:m/rA:28cCCCCCCCCCNNOOOHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2;;s7s8;s1s7;s2s5s6;d1;d2;s9;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s8;s9;s10;s14;/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;;-2.7073,-.4828,0;-1.7228,-.3072,0;0,-1.0058,0;1.736,0,0;.8674,-2.5037,0;.868,1.5079,0;-1.8984,.6772,0;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;-2.7951,.0094,0;-2.6195,-.975,0;-3.1995,-.5706,0;-1.635,-.7995,0;-.4327,-1.2564,0;-1.516,.9994,0;

Duplicates ChEBI181655_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181655_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181655_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181655_s0.sdf

Formula	C₉H₁₄N₂O₃
MW	198.22
InChIKey	UBLWFFBGMBRBMC-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.11
logP	-0.8767
PSA	69.64
MR	56.2385
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.1183
PM7_Total_Energy_ev	-2553.44415
PM7_Electronic_Energy_ev	-15530.48822
PM7_Dipole_Debye	3.12968
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.61
PM7_LUMO_Energy_ev	0.593
PM7_COSMO_Area_square_ang	213.78
PM7_COSMO_Volue_cubic_ang	235.04
PM7_Electron_Affinity_ev	-0.593
PM7_Ionization_Energy_ev	9.61
PM7_Energy_Gap_ev	10.203
PM7_Global_Hardness_ev	5.1015
PM7_Global_Softness_ev	0.19602077820248948
PM7_Chemical_Potential_ev	-4.5085
PM7_Electronigativity_ev	4.5085
PM7_Back_Donation_Energy_ev	-1.275375
PM7_Electrophilicity_ev	1.9922152553170636
OPENEYE_Name	(3~{S},8~{a}~{R})-3-[(1~{S})-1-hydroxyethyl]-2,3,6,7,8,8~{a}-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILES	C1(=O)C2CCCN2C(=O)C(N1)C(C)O
Canonical_SMILES	C[C@@H]([C@@H]1NC(=O)[C@@H]2N(C1=O)CCC2)O
InChI	1/C9H14N2O3/c1-5(12)7-9(14)11-4-2-3-6(11)8(13)10-7/h5-7,12H,2-4H2,1H3,(H,10,13)/f/h10H
InChI_3D	1S/C9H14N2O3/c1-5(12)7-9(14)11-4-2-3-6(11)8(13)10-7/h5-7,12H,2-4H2,1H3,(H,10,13)/t5-,6+,7-/m0/s1
AuxInfo	1/1/N:8,3,4,5,9,6,7,1,2,10,11,14,12,13/F:m/rA:28cCCCCCCCCCNNOOOHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2;;s7s8;s1s7;s2s5s6;d1;d2;s9;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s8;s9;s10;s14;/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;;-2.7073,-.4828,0;-1.7228,-.3072,0;0,-1.0058,0;1.736,0,0;.8674,-2.5037,0;.868,1.5079,0;-1.8984,.6772,0;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;-2.7951,.0094,0;-2.6195,-.975,0;-3.1995,-.5706,0;-1.635,-.7995,0;-.4327,-1.2564,0;-1.516,.9994,0;
Duplicates	ChEBI181655_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181655_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181655_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181655_s0.sdf