CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04599 (4908)

Formula C₁₂H₁₃NO₃

MW 219.24

InChIKey ZXNRTKGTQJPIJK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.16

logP 1.3957

PSA 46.61

MR 62.4465

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.55934

PM7_Total_Energy_ev -2721.5007

PM7_Electronic_Energy_ev -16462.9323

PM7_Dipole_Debye 3.69593

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.168

PM7_LUMO_Energy_ev -0.218

PM7_COSMO_Area_square_ang 244.7

PM7_COSMO_Volue_cubic_ang 260.01

PM7_Electron_Affinity_ev 0.218

PM7_Ionization_Energy_ev 9.168

PM7_Energy_Gap_ev 8.95

PM7_Global_Hardness_ev 4.475

PM7_Global_Softness_ev 0.22346368715083798

PM7_Chemical_Potential_ev -4.693

PM7_Electronigativity_ev 4.693

PM7_Back_Donation_Energy_ev -1.11875

PM7_Electrophilicity_ev 2.4608099441340783

OPENEYE_Name 1-(4-methoxybenzoyl)pyrrolidin-2-one

SMILES c1cc(ccc1C(=O)N2C(=O)CCC2)OC

Canonical_SMILES COc1ccc(cc1)C(=O)N1CCCC1=O

InChI 1/C12H13NO3/c1-16-10-6-4-9(5-7-10)12(15)13-8-2-3-11(13)14/h4-7H,2-3,8H2,1H3

InChI_3D 1S/C12H13NO3/c1-16-10-6-4-9(5-7-10)12(15)13-8-2-3-11(13)14/h4-7H,2-3,8H2,1H3

AuxInfo 1/0/N:12,10,9,1,2,3,4,11,5,6,7,8,13,14,15,16/E:(4,5)(6,7)/rA:29nCCCCCCCCCCCCNOOOHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7;s9;s10;;s7s8s11;d7;d8;s6s12;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:-.3673,4.7913,0;-1.2325,3.2874,0;-1.2386,5.2926,0;-2.1038,3.7887,0;-.3687,3.7913,0;-2.1113,4.7938,0;-.3065,.9518,0;.4981,3.2926,0;;1.0015,0,0;1.3133,.9518,0;-2.9796,6.2925,0;.5008,1.5426,0;-1.2577,1.2604,0;1.3634,3.7939,0;-2.978,5.2925,0;.0657,5.0413,0;-1.231,2.7874,0;-1.2379,5.7926,0;-2.5357,3.5368,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.5638,1.3845,0;1.7697,.7476,0;-2.4796,6.2933,0;-3.4796,6.2917,0;-2.9803,6.7925,0;

Duplicates DB04599

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04599.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04599.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04599.sdf

Formula	C₁₂H₁₃NO₃
MW	219.24
InChIKey	ZXNRTKGTQJPIJK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.16
logP	1.3957
PSA	46.61
MR	62.4465
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.55934
PM7_Total_Energy_ev	-2721.5007
PM7_Electronic_Energy_ev	-16462.9323
PM7_Dipole_Debye	3.69593
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.168
PM7_LUMO_Energy_ev	-0.218
PM7_COSMO_Area_square_ang	244.7
PM7_COSMO_Volue_cubic_ang	260.01
PM7_Electron_Affinity_ev	0.218
PM7_Ionization_Energy_ev	9.168
PM7_Energy_Gap_ev	8.95
PM7_Global_Hardness_ev	4.475
PM7_Global_Softness_ev	0.22346368715083798
PM7_Chemical_Potential_ev	-4.693
PM7_Electronigativity_ev	4.693
PM7_Back_Donation_Energy_ev	-1.11875
PM7_Electrophilicity_ev	2.4608099441340783
OPENEYE_Name	1-(4-methoxybenzoyl)pyrrolidin-2-one
SMILES	c1cc(ccc1C(=O)N2C(=O)CCC2)OC
Canonical_SMILES	COc1ccc(cc1)C(=O)N1CCCC1=O
InChI	1/C12H13NO3/c1-16-10-6-4-9(5-7-10)12(15)13-8-2-3-11(13)14/h4-7H,2-3,8H2,1H3
InChI_3D	1S/C12H13NO3/c1-16-10-6-4-9(5-7-10)12(15)13-8-2-3-11(13)14/h4-7H,2-3,8H2,1H3
AuxInfo	1/0/N:12,10,9,1,2,3,4,11,5,6,7,8,13,14,15,16/E:(4,5)(6,7)/rA:29nCCCCCCCCCCCCNOOOHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7;s9;s10;;s7s8s11;d7;d8;s6s12;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:-.3673,4.7913,0;-1.2325,3.2874,0;-1.2386,5.2926,0;-2.1038,3.7887,0;-.3687,3.7913,0;-2.1113,4.7938,0;-.3065,.9518,0;.4981,3.2926,0;;1.0015,0,0;1.3133,.9518,0;-2.9796,6.2925,0;.5008,1.5426,0;-1.2577,1.2604,0;1.3634,3.7939,0;-2.978,5.2925,0;.0657,5.0413,0;-1.231,2.7874,0;-1.2379,5.7926,0;-2.5357,3.5368,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.5638,1.3845,0;1.7697,.7476,0;-2.4796,6.2933,0;-3.4796,6.2917,0;-2.9803,6.7925,0;
Duplicates	DB04599
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04599.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04599.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04599.sdf