CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02978_p7 (3264)

Formula C₆H₁₃NO₃

MW 147.17

InChIKey ZAYJDMWJYCTABM-QDQILVOLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -2.57

logP -1.3016

PSA 85.17

MR 37.8547

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.40105

PM7_Total_Energy_ev -1984.34153

PM7_Electronic_Energy_ev -10136.89633

PM7_Dipole_Debye 10.65866

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.723

PM7_LUMO_Energy_ev 0.254

PM7_COSMO_Area_square_ang 176.9

PM7_COSMO_Volue_cubic_ang 182.58

PM7_Electron_Affinity_ev -0.254

PM7_Ionization_Energy_ev 9.723

PM7_Energy_Gap_ev 9.977

PM7_Global_Hardness_ev 4.9885

PM7_Global_Softness_ev 0.20046106043900971

PM7_Chemical_Potential_ev -4.7345

PM7_Electronigativity_ev 4.7345

PM7_Back_Donation_Energy_ev -1.247125

PM7_Electrophilicity_ev 2.2467164728876416

OPENEYE_Name (2~{S},3~{S})-2-azaniumyl-3-hydroxy-4-methyl-pentanoate

SMILES C(=O)(C(C(C(C)C)O)[NH3+])[O-]

Canonical_SMILES CC([C@@H]([C@@H](C(=O)O)[NH3+])O)C

InChI 1/C6H13NO3/c1-3(2)5(8)4(7)6(9)10/h3-5,8H,7H2,1-2H3,(H,9,10)/f/h7H

InChI_3D 1S/C6H13NO3/c1-3(2)5(8)4(7)6(9)10/h3-5,8H,7H2,1-2H3,(H,9,10)/p+1/t4-,5-/m0/s1

AuxInfo 1/1/N:2,3,5,4,6,1,7,10,8,9/E:(1,2)(9,10)/F:m/E:m/rA:23cCCCCCCN+OO-OHHHHHHHHHHHHH/rB:;;s1;s2s3;s4s5;s4;d1;s1;s6;s2;s2;s2;s3;s3;s3;s4;s5;s6;s7;s7;s10;s7;/rC:;1.7321,-1,0;2.0981,-2.366,0;-.5,-.866,0;1.2321,-1.866,0;.366,-1.366,0;-1.366,-.366,0;1,0,0;-.5,.866,0;-.134,-2.2321,0;1.299,-.75,0;2.1651,-1.25,0;1.9821,-.567,0;2.3481,-1.933,0;1.8481,-2.799,0;2.5311,-2.616,0;-.75,-1.299,0;.9821,-2.299,0;.616,-.933,0;-1.616,-.799,0;-1.116,.067,0;-.634,-2.2321,0;-1.799,-.116,0;

Duplicates DB02978_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02978_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02978_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02978_p7.sdf

Formula	C₆H₁₃NO₃
MW	147.17
InChIKey	ZAYJDMWJYCTABM-QDQILVOLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-2.57
logP	-1.3016
PSA	85.17
MR	37.8547
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.40105
PM7_Total_Energy_ev	-1984.34153
PM7_Electronic_Energy_ev	-10136.89633
PM7_Dipole_Debye	10.65866
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.723
PM7_LUMO_Energy_ev	0.254
PM7_COSMO_Area_square_ang	176.9
PM7_COSMO_Volue_cubic_ang	182.58
PM7_Electron_Affinity_ev	-0.254
PM7_Ionization_Energy_ev	9.723
PM7_Energy_Gap_ev	9.977
PM7_Global_Hardness_ev	4.9885
PM7_Global_Softness_ev	0.20046106043900971
PM7_Chemical_Potential_ev	-4.7345
PM7_Electronigativity_ev	4.7345
PM7_Back_Donation_Energy_ev	-1.247125
PM7_Electrophilicity_ev	2.2467164728876416
OPENEYE_Name	(2~{S},3~{S})-2-azaniumyl-3-hydroxy-4-methyl-pentanoate
SMILES	C(=O)(C(C(C(C)C)O)[NH3+])[O-]
Canonical_SMILES	CC([C@@H]([C@@H](C(=O)O)[NH3+])O)C
InChI	1/C6H13NO3/c1-3(2)5(8)4(7)6(9)10/h3-5,8H,7H2,1-2H3,(H,9,10)/f/h7H
InChI_3D	1S/C6H13NO3/c1-3(2)5(8)4(7)6(9)10/h3-5,8H,7H2,1-2H3,(H,9,10)/p+1/t4-,5-/m0/s1
AuxInfo	1/1/N:2,3,5,4,6,1,7,10,8,9/E:(1,2)(9,10)/F:m/E:m/rA:23cCCCCCCN+OO-OHHHHHHHHHHHHH/rB:;;s1;s2s3;s4s5;s4;d1;s1;s6;s2;s2;s2;s3;s3;s3;s4;s5;s6;s7;s7;s10;s7;/rC:;1.7321,-1,0;2.0981,-2.366,0;-.5,-.866,0;1.2321,-1.866,0;.366,-1.366,0;-1.366,-.366,0;1,0,0;-.5,.866,0;-.134,-2.2321,0;1.299,-.75,0;2.1651,-1.25,0;1.9821,-.567,0;2.3481,-1.933,0;1.8481,-2.799,0;2.5311,-2.616,0;-.75,-1.299,0;.9821,-2.299,0;.616,-.933,0;-1.616,-.799,0;-1.116,.067,0;-.634,-2.2321,0;-1.799,-.116,0;
Duplicates	DB02978_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02978_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02978_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02978_p7.sdf