CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03360 (3644)

Formula C₇H₁₁NO₃

MW 157.17

InChIKey GNMSLDIYJOSUSW-KZFATGLANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.71

logP 0.0198

PSA 57.61

MR 42.4318

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.63294

PM7_Total_Energy_ev -2081.25204

PM7_Electronic_Energy_ev -10804.49272

PM7_Dipole_Debye 4.80168

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.537

PM7_LUMO_Energy_ev 0.685

PM7_COSMO_Area_square_ang 182.68

PM7_COSMO_Volue_cubic_ang 189.32

PM7_Electron_Affinity_ev -0.685

PM7_Ionization_Energy_ev 9.537

PM7_Energy_Gap_ev 10.222

PM7_Global_Hardness_ev 5.111

PM7_Global_Softness_ev 0.19565642731363725

PM7_Chemical_Potential_ev -4.426

PM7_Electronigativity_ev 4.426

PM7_Back_Donation_Energy_ev -1.27775

PM7_Electrophilicity_ev 1.9164034435531208

OPENEYE_Name (2~{S})-1-acetylpyrrolidine-2-carboxylic acid

SMILES C(=O)(C1CCCN1C(=O)C)O

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

InChI 1/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/f/h10H

InChI_3D 1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m0/s1

AuxInfo 1/1/N:7,3,4,5,2,6,1,8,10,9,11/E:(10,11)/F:7,3,4,5,2,6,1,8,10,11,9/rA:22cCCCCCCCNOOOHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2;s2s5s6;d1;d2;s1;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;s11;/rC:2.9108,.2372,0;.4993,2.5426,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.3675,3.0413,0;.5008,1.5426,0;3.7208,.8236,0;1.3645,3.0439,0;3.0136,-.7575,0;.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;-.1182,3.4747,0;-.6169,2.6079,0;-.8009,3.2906,0;3.47,-.9616,0;

Duplicates DB03360

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03360.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03360.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03360.sdf

Formula	C₇H₁₁NO₃
MW	157.17
InChIKey	GNMSLDIYJOSUSW-KZFATGLANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.71
logP	0.0198
PSA	57.61
MR	42.4318
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.63294
PM7_Total_Energy_ev	-2081.25204
PM7_Electronic_Energy_ev	-10804.49272
PM7_Dipole_Debye	4.80168
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.537
PM7_LUMO_Energy_ev	0.685
PM7_COSMO_Area_square_ang	182.68
PM7_COSMO_Volue_cubic_ang	189.32
PM7_Electron_Affinity_ev	-0.685
PM7_Ionization_Energy_ev	9.537
PM7_Energy_Gap_ev	10.222
PM7_Global_Hardness_ev	5.111
PM7_Global_Softness_ev	0.19565642731363725
PM7_Chemical_Potential_ev	-4.426
PM7_Electronigativity_ev	4.426
PM7_Back_Donation_Energy_ev	-1.27775
PM7_Electrophilicity_ev	1.9164034435531208
OPENEYE_Name	(2~{S})-1-acetylpyrrolidine-2-carboxylic acid
SMILES	C(=O)(C1CCCN1C(=O)C)O
Canonical_SMILES	CC(=O)N1CCC[C@H]1C(=O)O
InChI	1/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/f/h10H
InChI_3D	1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m0/s1
AuxInfo	1/1/N:7,3,4,5,2,6,1,8,10,9,11/E:(10,11)/F:7,3,4,5,2,6,1,8,10,11,9/rA:22cCCCCCCCNOOOHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2;s2s5s6;d1;d2;s1;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;s11;/rC:2.9108,.2372,0;.4993,2.5426,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.3675,3.0413,0;.5008,1.5426,0;3.7208,.8236,0;1.3645,3.0439,0;3.0136,-.7575,0;.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;-.1182,3.4747,0;-.6169,2.6079,0;-.8009,3.2906,0;3.47,-.9616,0;
Duplicates	DB03360
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03360.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03360.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03360.sdf