CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03968 (4258)

Formula C₇H₁₃NO

MW 127.19

InChIKey YARDEGUIPATLSG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 22

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 0.71

logP 0.9551

PSA 20.31

MR 40.698

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.06897

PM7_Total_Energy_ev -1517.63043

PM7_Electronic_Energy_ev -8056.25472

PM7_Dipole_Debye 4.58792

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.165

PM7_LUMO_Energy_ev 1.527

PM7_COSMO_Area_square_ang 167.94

PM7_COSMO_Volue_cubic_ang 174.51

PM7_Electron_Affinity_ev -1.527

PM7_Ionization_Energy_ev 9.165

PM7_Energy_Gap_ev 10.692

PM7_Global_Hardness_ev 5.346

PM7_Global_Softness_ev 0.18705574261129818

PM7_Chemical_Potential_ev -3.819

PM7_Electronigativity_ev 3.819

PM7_Back_Donation_Energy_ev -1.3365

PM7_Electrophilicity_ev 1.36408164983165

OPENEYE_Name 1,5,5-trimethylpyrrolidin-2-one

SMILES C1(=O)CCC(N1C)(C)C

Canonical_SMILES O=C1CCC(N1C)(C)C

InChI 1/C7H13NO/c1-7(2)5-4-6(9)8(7)3/h4-5H2,1-3H3

InChI_3D 1S/C7H13NO/c1-7(2)5-4-6(9)8(7)3/h4-5H2,1-3H3

AuxInfo 1/0/N:5,6,7,2,3,1,4,8,9/E:(1,2)/rA:22nCCCCCCCNOHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s4;;s1s4s7;d1;s2;s2;s3;s3;s5;s5;s5;s6;s6;s6;s7;s7;s7;/rC:-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;1.8142,1.8173,0;2.9108,.2372,0;.4981,3.2926,0;.5008,1.5426,0;-1.2577,1.2604,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.3815,2.0678,0;2.247,1.5668,0;2.0647,2.25,0;2.7066,-.2192,0;3.1149,.6937,0;3.3672,.0331,0;-.0019,3.2918,0;.9981,3.2934,0;.4974,3.7926,0;

Duplicates DB03968

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03968.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03968.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03968.sdf

Formula	C₇H₁₃NO
MW	127.19
InChIKey	YARDEGUIPATLSG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	22
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	0.71
logP	0.9551
PSA	20.31
MR	40.698
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.06897
PM7_Total_Energy_ev	-1517.63043
PM7_Electronic_Energy_ev	-8056.25472
PM7_Dipole_Debye	4.58792
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.165
PM7_LUMO_Energy_ev	1.527
PM7_COSMO_Area_square_ang	167.94
PM7_COSMO_Volue_cubic_ang	174.51
PM7_Electron_Affinity_ev	-1.527
PM7_Ionization_Energy_ev	9.165
PM7_Energy_Gap_ev	10.692
PM7_Global_Hardness_ev	5.346
PM7_Global_Softness_ev	0.18705574261129818
PM7_Chemical_Potential_ev	-3.819
PM7_Electronigativity_ev	3.819
PM7_Back_Donation_Energy_ev	-1.3365
PM7_Electrophilicity_ev	1.36408164983165
OPENEYE_Name	1,5,5-trimethylpyrrolidin-2-one
SMILES	C1(=O)CCC(N1C)(C)C
Canonical_SMILES	O=C1CCC(N1C)(C)C
InChI	1/C7H13NO/c1-7(2)5-4-6(9)8(7)3/h4-5H2,1-3H3
InChI_3D	1S/C7H13NO/c1-7(2)5-4-6(9)8(7)3/h4-5H2,1-3H3
AuxInfo	1/0/N:5,6,7,2,3,1,4,8,9/E:(1,2)/rA:22nCCCCCCCNOHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s4;;s1s4s7;d1;s2;s2;s3;s3;s5;s5;s5;s6;s6;s6;s7;s7;s7;/rC:-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;1.8142,1.8173,0;2.9108,.2372,0;.4981,3.2926,0;.5008,1.5426,0;-1.2577,1.2604,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.3815,2.0678,0;2.247,1.5668,0;2.0647,2.25,0;2.7066,-.2192,0;3.1149,.6937,0;3.3672,.0331,0;-.0019,3.2918,0;.9981,3.2934,0;.4974,3.7926,0;
Duplicates	DB03968
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03968.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03968.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03968.sdf