CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05814 (5575)

Formula C₁₂H₁₉NO₄

MW 241.29

InChIKey FOPALECPEUVCTL-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 6

Unbranched_Chain 2

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 0.62

logP 1.0052

PSA 74.68

MR 66.4068

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -184.42225

PM7_Total_Energy_ev -3098.80517

PM7_Electronic_Energy_ev -21083.04428

PM7_Dipole_Debye 3.03947

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.67

PM7_LUMO_Energy_ev 0.014

PM7_COSMO_Area_square_ang 257.98

PM7_COSMO_Volue_cubic_ang 304.72

PM7_Electron_Affinity_ev -0.014

PM7_Ionization_Energy_ev 9.67

PM7_Energy_Gap_ev 9.684

PM7_Global_Hardness_ev 4.842

PM7_Global_Softness_ev 0.20652622883106153

PM7_Chemical_Potential_ev -4.828

PM7_Electronigativity_ev 4.828

PM7_Back_Donation_Energy_ev -1.2105

PM7_Electrophilicity_ev 2.4070202395704254

OPENEYE_Name (2~{S})-1-(3,3-dimethyl-2-oxo-pentanoyl)pyrrolidine-2-carboxylic acid

SMILES C(=O)(C(=O)N1CCCC1C(=O)O)C(C)(C)CC

Canonical_SMILES CCC(C(=O)C(=O)N1CCC[C@H]1C(=O)O)(C)C

InChI 1/C12H19NO4/c1-4-12(2,3)9(14)10(15)13-7-5-6-8(13)11(16)17/h8H,4-7H2,1-3H3,(H,16,17)/f/h16H

InChI_3D 1S/C12H19NO4/c1-4-12(2,3)9(14)10(15)13-7-5-6-8(13)11(16)17/h8H,4-7H2,1-3H3,(H,16,17)/t8-/m0/s1

AuxInfo 1/1/N:8,9,10,11,4,5,6,7,1,2,3,12,13,14,15,16,17/E:(2,3)(16,17)/F:8,9,10,11,4,5,6,7,1,2,3,12,13,14,15,17,16/E:(2,3)/rA:36cCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:s1;;;s4;s4;s3s5;;;;s8;s1s9s10s11;s2s6s7;d1;d2;d3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s17;/rC:1.3645,3.0439,0;.4993,2.5426,0;2.9108,.2372,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.3599,6.0439,0;2.363,4.0454,0;.363,4.0424,0;1.3615,5.0439,0;1.363,4.0439,0;.5008,1.5426,0;2.2313,2.5452,0;-.3675,3.0413,0;3.0136,-.7575,0;3.7208,.8236,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.8599,6.0447,0;.8599,6.0432,0;1.3592,6.5439,0;2.3638,3.5455,0;2.3622,4.5454,0;2.863,4.0462,0;.3622,4.5424,0;.3638,3.5424,0;-.137,4.0416,0;.8615,5.0432,0;1.8615,5.0447,0;3.6694,1.321,0;

Duplicates DB05814

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05814.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05814.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05814.sdf

Formula	C₁₂H₁₉NO₄
MW	241.29
InChIKey	FOPALECPEUVCTL-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	6
Unbranched_Chain	2
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	0.62
logP	1.0052
PSA	74.68
MR	66.4068
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-184.42225
PM7_Total_Energy_ev	-3098.80517
PM7_Electronic_Energy_ev	-21083.04428
PM7_Dipole_Debye	3.03947
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.67
PM7_LUMO_Energy_ev	0.014
PM7_COSMO_Area_square_ang	257.98
PM7_COSMO_Volue_cubic_ang	304.72
PM7_Electron_Affinity_ev	-0.014
PM7_Ionization_Energy_ev	9.67
PM7_Energy_Gap_ev	9.684
PM7_Global_Hardness_ev	4.842
PM7_Global_Softness_ev	0.20652622883106153
PM7_Chemical_Potential_ev	-4.828
PM7_Electronigativity_ev	4.828
PM7_Back_Donation_Energy_ev	-1.2105
PM7_Electrophilicity_ev	2.4070202395704254
OPENEYE_Name	(2~{S})-1-(3,3-dimethyl-2-oxo-pentanoyl)pyrrolidine-2-carboxylic acid
SMILES	C(=O)(C(=O)N1CCCC1C(=O)O)C(C)(C)CC
Canonical_SMILES	CCC(C(=O)C(=O)N1CCC[C@H]1C(=O)O)(C)C
InChI	1/C12H19NO4/c1-4-12(2,3)9(14)10(15)13-7-5-6-8(13)11(16)17/h8H,4-7H2,1-3H3,(H,16,17)/f/h16H
InChI_3D	1S/C12H19NO4/c1-4-12(2,3)9(14)10(15)13-7-5-6-8(13)11(16)17/h8H,4-7H2,1-3H3,(H,16,17)/t8-/m0/s1
AuxInfo	1/1/N:8,9,10,11,4,5,6,7,1,2,3,12,13,14,15,16,17/E:(2,3)(16,17)/F:8,9,10,11,4,5,6,7,1,2,3,12,13,14,15,17,16/E:(2,3)/rA:36cCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:s1;;;s4;s4;s3s5;;;;s8;s1s9s10s11;s2s6s7;d1;d2;d3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s17;/rC:1.3645,3.0439,0;.4993,2.5426,0;2.9108,.2372,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.3599,6.0439,0;2.363,4.0454,0;.363,4.0424,0;1.3615,5.0439,0;1.363,4.0439,0;.5008,1.5426,0;2.2313,2.5452,0;-.3675,3.0413,0;3.0136,-.7575,0;3.7208,.8236,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.8599,6.0447,0;.8599,6.0432,0;1.3592,6.5439,0;2.3638,3.5455,0;2.3622,4.5454,0;2.863,4.0462,0;.3622,4.5424,0;.3638,3.5424,0;-.137,4.0416,0;.8615,5.0432,0;1.8615,5.0447,0;3.6694,1.321,0;
Duplicates	DB05814
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05814.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05814.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05814.sdf