CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07384 (6823)

Formula C₈H₁₃NO₃

MW 171.2

InChIKey JACZWLDAHFCGCC-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 25

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 -0.21

logP 0.4099

PSA 57.61

MR 47.2388

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.87227

PM7_Total_Energy_ev -2231.24163

PM7_Electronic_Energy_ev -12448.80115

PM7_Dipole_Debye 4.53703

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.457

PM7_LUMO_Energy_ev 0.358

PM7_COSMO_Area_square_ang 194.77

PM7_COSMO_Volue_cubic_ang 207.8

PM7_Electron_Affinity_ev -0.358

PM7_Ionization_Energy_ev 9.457

PM7_Energy_Gap_ev 9.815

PM7_Global_Hardness_ev 4.9075

PM7_Global_Softness_ev 0.20376974019358127

PM7_Chemical_Potential_ev -4.5495

PM7_Electronigativity_ev 4.5495

PM7_Back_Donation_Energy_ev -1.226875

PM7_Electrophilicity_ev 2.108807972491085

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

SMILES C(=O)(C1CCCCN1C(=O)C)O

Canonical_SMILES CC(=O)N1CCCC[C@H]1C(=O)O

InChI 1/C8H13NO3/c1-6(10)9-5-3-2-4-7(9)8(11)12/h7H,2-5H2,1H3,(H,11,12)/f/h11H

InChI_3D 1S/C8H13NO3/c1-6(10)9-5-3-2-4-7(9)8(11)12/h7H,2-5H2,1H3,(H,11,12)/t7-/m0/s1

AuxInfo 1/1/N:8,3,4,5,6,2,7,1,9,11,10,12/E:(11,12)/F:8,3,4,5,6,2,7,1,9,11,12,10/rA:25cCCCCCCCCNOOOHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s2;s2s6s7;d1;d2;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s12;/rC:2.5903,1.1954,0;0,3.7604,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.866,4.2604,0;0,2.0104,0;3.2346,1.9602,0;.866,4.2604,0;2.9305,.2551,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;-.616,4.6934,0;-1.116,3.8274,0;-1.299,4.5104,0;3.4227,.1673,0;

Duplicates DB07384

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07384.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07384.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07384.sdf

Formula	C₈H₁₃NO₃
MW	171.2
InChIKey	JACZWLDAHFCGCC-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	25
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	-0.21
logP	0.4099
PSA	57.61
MR	47.2388
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.87227
PM7_Total_Energy_ev	-2231.24163
PM7_Electronic_Energy_ev	-12448.80115
PM7_Dipole_Debye	4.53703
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.457
PM7_LUMO_Energy_ev	0.358
PM7_COSMO_Area_square_ang	194.77
PM7_COSMO_Volue_cubic_ang	207.8
PM7_Electron_Affinity_ev	-0.358
PM7_Ionization_Energy_ev	9.457
PM7_Energy_Gap_ev	9.815
PM7_Global_Hardness_ev	4.9075
PM7_Global_Softness_ev	0.20376974019358127
PM7_Chemical_Potential_ev	-4.5495
PM7_Electronigativity_ev	4.5495
PM7_Back_Donation_Energy_ev	-1.226875
PM7_Electrophilicity_ev	2.108807972491085
OPENEYE_Name	(2~{S})-1-acetylpiperidine-2-carboxylic acid
SMILES	C(=O)(C1CCCCN1C(=O)C)O
Canonical_SMILES	CC(=O)N1CCCC[C@H]1C(=O)O
InChI	1/C8H13NO3/c1-6(10)9-5-3-2-4-7(9)8(11)12/h7H,2-5H2,1H3,(H,11,12)/f/h11H
InChI_3D	1S/C8H13NO3/c1-6(10)9-5-3-2-4-7(9)8(11)12/h7H,2-5H2,1H3,(H,11,12)/t7-/m0/s1
AuxInfo	1/1/N:8,3,4,5,6,2,7,1,9,11,10,12/E:(11,12)/F:8,3,4,5,6,2,7,1,9,11,12,10/rA:25cCCCCCCCCNOOOHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s2;s2s6s7;d1;d2;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s12;/rC:2.5903,1.1954,0;0,3.7604,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.866,4.2604,0;0,2.0104,0;3.2346,1.9602,0;.866,4.2604,0;2.9305,.2551,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;-.616,4.6934,0;-1.116,3.8274,0;-1.299,4.5104,0;3.4227,.1673,0;
Duplicates	DB07384
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07384.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07384.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07384.sdf