CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07825 (7318)

Formula C₁₃H₁₃NO₄

MW 247.25

InChIKey SQGYWRZISBCKMW-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.27

logP 1.3917

PSA 74.68

MR 68.0573

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.14229

PM7_Total_Energy_ev -3140.14569

PM7_Electronic_Energy_ev -19354.7329

PM7_Dipole_Debye 7.00109

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.156

PM7_LUMO_Energy_ev -0.633

PM7_COSMO_Area_square_ang 264.95

PM7_COSMO_Volue_cubic_ang 284.46

PM7_Electron_Affinity_ev 0.633

PM7_Ionization_Energy_ev 9.156

PM7_Energy_Gap_ev 8.523

PM7_Global_Hardness_ev 4.2615

PM7_Global_Softness_ev 0.23465915757362432

PM7_Chemical_Potential_ev -4.8945

PM7_Electronigativity_ev 4.8945

PM7_Back_Donation_Energy_ev -1.065375

PM7_Electrophilicity_ev 2.810762671594509

OPENEYE_Name (3~{S})-1-(4-acetylphenyl)-5-oxo-pyrrolidine-3-carboxylic acid

SMILES c1cc(ccc1C(=O)C)N2C(=O)CC(C2)C(=O)O

Canonical_SMILES OC(=O)[C@@H]1CN(C(=O)C1)c1ccc(cc1)C(=O)C

InChI 1/C13H13NO4/c1-8(15)9-2-4-11(5-3-9)14-7-10(13(17)18)6-12(14)16/h2-5,10H,6-7H2,1H3,(H,17,18)/f/h17H

InChI_3D 1S/C13H13NO4/c1-8(15)9-2-4-11(5-3-9)14-7-10(13(17)18)6-12(14)16/h2-5,10H,6-7H2,1H3,(H,17,18)/t10-/m0/s1

AuxInfo 1/1/N:13,1,2,3,4,10,11,8,5,12,6,7,9,14,16,15,17,18/E:(2,3)(4,5)(17,18)/F:13,1,2,3,4,10,11,8,5,12,6,7,9,14,16,15,18,17/E:(2,3)(4,5)/rA:31cCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;;s7;;s9s10s11;s8;s6s7s11;d7;d8;d9;s9;s1;s2;s3;s4;s10;s10;s11;s11;s12;s13;s13;s13;s18;/rC:-.3705,4.0542,0;1.3645,4.0568,0;-.369,3.049,0;1.366,3.0516,0;.4962,4.553,0;.4993,2.5426,0;-.3065,.9518,0;.4947,5.553,0;2.7127,-.3666,0;;1.3133,.9518,0;1.0015,0,0;-.3721,6.0517,0;.5008,1.5426,0;-1.2577,1.2604,0;1.3599,6.0543,0;3.0202,-1.3182,0;3.383,.3755,0;-.8036,4.3041,0;1.7967,4.3081,0;-.8024,2.7996,0;1.8001,2.8036,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;-.6215,5.6183,0;-.1228,6.4851,0;-.8055,6.301,0;3.8719,.2707,0;

Duplicates DB07825

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07825.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07825.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07825.sdf

Formula	C₁₃H₁₃NO₄
MW	247.25
InChIKey	SQGYWRZISBCKMW-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.27
logP	1.3917
PSA	74.68
MR	68.0573
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.14229
PM7_Total_Energy_ev	-3140.14569
PM7_Electronic_Energy_ev	-19354.7329
PM7_Dipole_Debye	7.00109
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.156
PM7_LUMO_Energy_ev	-0.633
PM7_COSMO_Area_square_ang	264.95
PM7_COSMO_Volue_cubic_ang	284.46
PM7_Electron_Affinity_ev	0.633
PM7_Ionization_Energy_ev	9.156
PM7_Energy_Gap_ev	8.523
PM7_Global_Hardness_ev	4.2615
PM7_Global_Softness_ev	0.23465915757362432
PM7_Chemical_Potential_ev	-4.8945
PM7_Electronigativity_ev	4.8945
PM7_Back_Donation_Energy_ev	-1.065375
PM7_Electrophilicity_ev	2.810762671594509
OPENEYE_Name	(3~{S})-1-(4-acetylphenyl)-5-oxo-pyrrolidine-3-carboxylic acid
SMILES	c1cc(ccc1C(=O)C)N2C(=O)CC(C2)C(=O)O
Canonical_SMILES	OC(=O)[C@@H]1CN(C(=O)C1)c1ccc(cc1)C(=O)C
InChI	1/C13H13NO4/c1-8(15)9-2-4-11(5-3-9)14-7-10(13(17)18)6-12(14)16/h2-5,10H,6-7H2,1H3,(H,17,18)/f/h17H
InChI_3D	1S/C13H13NO4/c1-8(15)9-2-4-11(5-3-9)14-7-10(13(17)18)6-12(14)16/h2-5,10H,6-7H2,1H3,(H,17,18)/t10-/m0/s1
AuxInfo	1/1/N:13,1,2,3,4,10,11,8,5,12,6,7,9,14,16,15,17,18/E:(2,3)(4,5)(17,18)/F:13,1,2,3,4,10,11,8,5,12,6,7,9,14,16,15,18,17/E:(2,3)(4,5)/rA:31cCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;;s7;;s9s10s11;s8;s6s7s11;d7;d8;d9;s9;s1;s2;s3;s4;s10;s10;s11;s11;s12;s13;s13;s13;s18;/rC:-.3705,4.0542,0;1.3645,4.0568,0;-.369,3.049,0;1.366,3.0516,0;.4962,4.553,0;.4993,2.5426,0;-.3065,.9518,0;.4947,5.553,0;2.7127,-.3666,0;;1.3133,.9518,0;1.0015,0,0;-.3721,6.0517,0;.5008,1.5426,0;-1.2577,1.2604,0;1.3599,6.0543,0;3.0202,-1.3182,0;3.383,.3755,0;-.8036,4.3041,0;1.7967,4.3081,0;-.8024,2.7996,0;1.8001,2.8036,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;-.6215,5.6183,0;-.1228,6.4851,0;-.8055,6.301,0;3.8719,.2707,0;
Duplicates	DB07825
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07825.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07825.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07825.sdf