CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12521 (10288)

Formula C₅H₉NO

MW 99.13

InChIKey SECXISVLQFMRJM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 7

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.22

logP 0.1765

PSA 20.31

MR 31.046

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.02865

PM7_Total_Energy_ev -1217.47188

PM7_Electronic_Energy_ev -5331.70395

PM7_Dipole_Debye 4.38

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.186

PM7_LUMO_Energy_ev 1.483

PM7_COSMO_Area_square_ang 138.3

PM7_COSMO_Volue_cubic_ang 129.37

PM7_Electron_Affinity_ev -1.483

PM7_Ionization_Energy_ev 9.186

PM7_Energy_Gap_ev 10.669

PM7_Global_Hardness_ev 5.3345

PM7_Global_Softness_ev 0.18745899334520574

PM7_Chemical_Potential_ev -3.8515

PM7_Electronigativity_ev 3.8515

PM7_Back_Donation_Energy_ev -1.333625

PM7_Electrophilicity_ev 1.390388251007592

OPENEYE_Name 1-methylpyrrolidin-2-one

SMILES C1(=O)CCCN1C

Canonical_SMILES O=C1CCCN1C

InChI 1/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3

InChI_3D 1S/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3

AuxInfo 1/0/N:5,3,2,4,1,6,7/rA:16nCCCCCNOHHHHHHHHH/rB:s1;s2;s3;;s1s4s5;d1;s2;s2;s3;s3;s4;s4;s5;s5;s5;/rC:-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;.4993,2.5426,0;.5008,1.5426,0;-1.2577,1.2604,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.5638,1.3845,0;1.7697,.7476,0;-.0007,2.5418,0;.9993,2.5434,0;.4985,3.0426,0;

Duplicates DB12521

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12521.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12521.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12521.sdf

Formula	C₅H₉NO
MW	99.13
InChIKey	SECXISVLQFMRJM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	7
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.22
logP	0.1765
PSA	20.31
MR	31.046
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.02865
PM7_Total_Energy_ev	-1217.47188
PM7_Electronic_Energy_ev	-5331.70395
PM7_Dipole_Debye	4.38
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.186
PM7_LUMO_Energy_ev	1.483
PM7_COSMO_Area_square_ang	138.3
PM7_COSMO_Volue_cubic_ang	129.37
PM7_Electron_Affinity_ev	-1.483
PM7_Ionization_Energy_ev	9.186
PM7_Energy_Gap_ev	10.669
PM7_Global_Hardness_ev	5.3345
PM7_Global_Softness_ev	0.18745899334520574
PM7_Chemical_Potential_ev	-3.8515
PM7_Electronigativity_ev	3.8515
PM7_Back_Donation_Energy_ev	-1.333625
PM7_Electrophilicity_ev	1.390388251007592
OPENEYE_Name	1-methylpyrrolidin-2-one
SMILES	C1(=O)CCCN1C
Canonical_SMILES	O=C1CCCN1C
InChI	1/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3
InChI_3D	1S/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3
AuxInfo	1/0/N:5,3,2,4,1,6,7/rA:16nCCCCCNOHHHHHHHHH/rB:s1;s2;s3;;s1s4s5;d1;s2;s2;s3;s3;s4;s4;s5;s5;s5;/rC:-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;.4993,2.5426,0;.5008,1.5426,0;-1.2577,1.2604,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.5638,1.3845,0;1.7697,.7476,0;-.0007,2.5418,0;.9993,2.5434,0;.4985,3.0426,0;
Duplicates	DB12521
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12521.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12521.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12521.sdf