CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00583 (637)

Formula C₇H₁₅NO₃

MW 161.2

InChIKey PHIQHXFUZVPYII-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 26

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.3

logP -0.4718

PSA 57.53

MR 41.071

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.02495

PM7_Total_Energy_ev -2132.83741

PM7_Electronic_Energy_ev -11577.33629

PM7_Dipole_Debye 21.40806

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.824

PM7_LUMO_Energy_ev -1.356

PM7_COSMO_Area_square_ang 199.5

PM7_COSMO_Volue_cubic_ang 210.32

PM7_Electron_Affinity_ev 1.356

PM7_Ionization_Energy_ev 7.824

PM7_Energy_Gap_ev 6.468

PM7_Global_Hardness_ev 3.234

PM7_Global_Softness_ev 0.30921459492888065

PM7_Chemical_Potential_ev -4.59

PM7_Electronigativity_ev 4.59

PM7_Back_Donation_Energy_ev -0.8085

PM7_Electrophilicity_ev 3.257282003710575

OPENEYE_Name (3~{R})-3-hydroxy-4-(trimethylammonio)butanoate

SMILES C(=O)(CC(C[N+](C)(C)C)O)[O-]

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

InChI 1/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3

InChI_3D 1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m1/s1

AuxInfo 1/0/N:2,3,4,5,6,7,1,8,11,9,10/E:(1,2,3)(10,11)/CRV:8+1,10-1/rA:26cCCCCCCCN+O-OOHHHHHHHHHHHHHHH/rB:;;;s1;;s5s6;s2s3s4s6;s1;d1;s7;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s11;/rC:;2.9641,-2.866,0;2.5981,-1.5,0;1.5981,-3.2321,0;-.5,-.866,0;1.2321,-1.866,0;.366,-1.366,0;2.0981,-2.366,0;-.5,.866,0;1,0,0;-.134,-2.2321,0;2.7141,-3.299,0;3.2141,-2.433,0;3.3971,-3.116,0;3.0311,-1.75,0;2.1651,-1.25,0;2.8481,-1.067,0;1.1651,-2.9821,0;2.0311,-3.4821,0;1.3481,-3.6651,0;-.933,-.616,0;-.75,-1.299,0;.9821,-2.299,0;1.4821,-1.433,0;.616,-.933,0;-.634,-2.2321,0;

Duplicates DB00583

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00583.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00583.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00583.sdf

Formula	C₇H₁₅NO₃
MW	161.2
InChIKey	PHIQHXFUZVPYII-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	26
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.3
logP	-0.4718
PSA	57.53
MR	41.071
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.02495
PM7_Total_Energy_ev	-2132.83741
PM7_Electronic_Energy_ev	-11577.33629
PM7_Dipole_Debye	21.40806
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.824
PM7_LUMO_Energy_ev	-1.356
PM7_COSMO_Area_square_ang	199.5
PM7_COSMO_Volue_cubic_ang	210.32
PM7_Electron_Affinity_ev	1.356
PM7_Ionization_Energy_ev	7.824
PM7_Energy_Gap_ev	6.468
PM7_Global_Hardness_ev	3.234
PM7_Global_Softness_ev	0.30921459492888065
PM7_Chemical_Potential_ev	-4.59
PM7_Electronigativity_ev	4.59
PM7_Back_Donation_Energy_ev	-0.8085
PM7_Electrophilicity_ev	3.257282003710575
OPENEYE_Name	(3~{R})-3-hydroxy-4-(trimethylammonio)butanoate
SMILES	C(=O)(CC(C[N+](C)(C)C)O)[O-]
Canonical_SMILES	O[C@@H](C[N+](C)(C)C)CC(=O)O
InChI	1/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3
InChI_3D	1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m1/s1
AuxInfo	1/0/N:2,3,4,5,6,7,1,8,11,9,10/E:(1,2,3)(10,11)/CRV:8+1,10-1/rA:26cCCCCCCCN+O-OOHHHHHHHHHHHHHHH/rB:;;;s1;;s5s6;s2s3s4s6;s1;d1;s7;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s11;/rC:;2.9641,-2.866,0;2.5981,-1.5,0;1.5981,-3.2321,0;-.5,-.866,0;1.2321,-1.866,0;.366,-1.366,0;2.0981,-2.366,0;-.5,.866,0;1,0,0;-.134,-2.2321,0;2.7141,-3.299,0;3.2141,-2.433,0;3.3971,-3.116,0;3.0311,-1.75,0;2.1651,-1.25,0;2.8481,-1.067,0;1.1651,-2.9821,0;2.0311,-3.4821,0;1.3481,-3.6651,0;-.933,-.616,0;-.75,-1.299,0;.9821,-2.299,0;1.4821,-1.433,0;.616,-.933,0;-.634,-2.2321,0;
Duplicates	DB00583
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00583.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00583.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00583.sdf