CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13601_s0 (11369)

Formula C₆H₁₀N₂O₃

MW 158.16

InChIKey IHLAQQPQKRMGSS-IAUQMDSZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.99

logP -1.2969

PSA 83.63

MR 39.9222

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.10368

PM7_Total_Energy_ev -2131.08043

PM7_Electronic_Energy_ev -10742.8685

PM7_Dipole_Debye 3.75217

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.685

PM7_LUMO_Energy_ev 0.602

PM7_COSMO_Area_square_ang 179.89

PM7_COSMO_Volue_cubic_ang 182.9

PM7_Electron_Affinity_ev -0.602

PM7_Ionization_Energy_ev 9.685

PM7_Energy_Gap_ev 10.287

PM7_Global_Hardness_ev 5.1435

PM7_Global_Softness_ev 0.1944201419267036

PM7_Chemical_Potential_ev -4.5415

PM7_Electronigativity_ev 4.5415

PM7_Back_Donation_Energy_ev -1.285875

PM7_Electrophilicity_ev 2.0049793185574027

OPENEYE_Name 2-[(4~{S})-4-hydroxy-2-oxo-pyrrolidin-1-yl]acetamide

SMILES C1(=O)CC(CN1CC(=O)N)O

Canonical_SMILES NC(=O)CN1C[C@H](CC1=O)O

InChI 1/C6H10N2O3/c7-5(10)3-8-2-4(9)1-6(8)11/h4,9H,1-3H2,(H2,7,10)/f/h7H2

InChI_3D 1S/C6H10N2O3/c7-5(10)3-8-2-4(9)1-6(8)11/h4,9H,1-3H2,(H2,7,10)/t4-/m0/s1

AuxInfo 1/1/N:3,4,6,5,2,1,8,7,11,10,9/F:m/rA:21cCCCCCCNNOOOHHHHHHHHHH/rB:;s1;;s3s4;s2;s1s4s6;s2;d1;d2;s5;s3;s3;s4;s4;s5;s6;s6;s8;s8;s11;/rC:-.3065,.9518,0;.4977,3.5426,0;;1.3133,.9518,0;1.0015,0,0;.4993,2.5426,0;.5008,1.5426,0;-.369,4.0413,0;-1.2577,1.2604,0;1.363,4.0439,0;2.7127,-.3666,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;.9993,2.5434,0;-.0007,2.5418,0;-.8017,3.7906,0;-.3698,4.5413,0;2.8664,-.8424,0;

Duplicates DB13601_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13601_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13601_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13601_s0.sdf

Formula	C₆H₁₀N₂O₃
MW	158.16
InChIKey	IHLAQQPQKRMGSS-IAUQMDSZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.99
logP	-1.2969
PSA	83.63
MR	39.9222
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.10368
PM7_Total_Energy_ev	-2131.08043
PM7_Electronic_Energy_ev	-10742.8685
PM7_Dipole_Debye	3.75217
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.685
PM7_LUMO_Energy_ev	0.602
PM7_COSMO_Area_square_ang	179.89
PM7_COSMO_Volue_cubic_ang	182.9
PM7_Electron_Affinity_ev	-0.602
PM7_Ionization_Energy_ev	9.685
PM7_Energy_Gap_ev	10.287
PM7_Global_Hardness_ev	5.1435
PM7_Global_Softness_ev	0.1944201419267036
PM7_Chemical_Potential_ev	-4.5415
PM7_Electronigativity_ev	4.5415
PM7_Back_Donation_Energy_ev	-1.285875
PM7_Electrophilicity_ev	2.0049793185574027
OPENEYE_Name	2-[(4~{S})-4-hydroxy-2-oxo-pyrrolidin-1-yl]acetamide
SMILES	C1(=O)CC(CN1CC(=O)N)O
Canonical_SMILES	NC(=O)CN1C[C@H](CC1=O)O
InChI	1/C6H10N2O3/c7-5(10)3-8-2-4(9)1-6(8)11/h4,9H,1-3H2,(H2,7,10)/f/h7H2
InChI_3D	1S/C6H10N2O3/c7-5(10)3-8-2-4(9)1-6(8)11/h4,9H,1-3H2,(H2,7,10)/t4-/m0/s1
AuxInfo	1/1/N:3,4,6,5,2,1,8,7,11,10,9/F:m/rA:21cCCCCCCNNOOOHHHHHHHHHH/rB:;s1;;s3s4;s2;s1s4s6;s2;d1;d2;s5;s3;s3;s4;s4;s5;s6;s6;s8;s8;s11;/rC:-.3065,.9518,0;.4977,3.5426,0;;1.3133,.9518,0;1.0015,0,0;.4993,2.5426,0;.5008,1.5426,0;-.369,4.0413,0;-1.2577,1.2604,0;1.363,4.0439,0;2.7127,-.3666,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;.9993,2.5434,0;-.0007,2.5418,0;-.8017,3.7906,0;-.3698,4.5413,0;2.8664,-.8424,0;
Duplicates	DB13601_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13601_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13601_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13601_s0.sdf