CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08842 (8478)

Formula C₉H₁₇NO₄

MW 203.24

InChIKey RDHQFKQIGNGIED-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.06

logP 0.099

PSA 63.6

MR 50.8082

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.79585

PM7_Total_Energy_ev -2700.97031

PM7_Electronic_Energy_ev -16530.4818

PM7_Dipole_Debye 18.41228

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.685

PM7_LUMO_Energy_ev -1.222

PM7_COSMO_Area_square_ang 233.81

PM7_COSMO_Volue_cubic_ang 264.19

PM7_Electron_Affinity_ev 1.222

PM7_Ionization_Energy_ev 7.685

PM7_Energy_Gap_ev 6.463

PM7_Global_Hardness_ev 3.2315

PM7_Global_Softness_ev 0.3094538140182578

PM7_Chemical_Potential_ev -4.4535

PM7_Electronigativity_ev 4.4535

PM7_Back_Donation_Energy_ev -0.807875

PM7_Electrophilicity_ev 3.06880121460622

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

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

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

InChI 1/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3

InChI_3D 1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/p+1/t8-/m1/s1

AuxInfo 1/0/N:3,4,5,6,7,8,2,9,1,10,13,11,12,14/E:(2,3,4)(12,13)/CRV:10+1,12-1/rA:31cCCCCCCCCCN+O-OOOHHHHHHHHHHHHHHHHH/rB:;s2;;;;s1;;s7s8;s4s5s6s8;s1;d1;d2;s2s9;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;/rC:;-1.134,-2.2321,0;-1.634,-3.0981,0;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;-1.634,-1.366,0;-.134,-2.2321,0;-2.067,-2.8481,0;-1.201,-3.3481,0;-1.884,-3.5311,0;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;

Duplicates DB08842

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08842.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08842.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08842.sdf

Formula	C₉H₁₇NO₄
MW	203.24
InChIKey	RDHQFKQIGNGIED-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.06
logP	0.099
PSA	63.6
MR	50.8082
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.79585
PM7_Total_Energy_ev	-2700.97031
PM7_Electronic_Energy_ev	-16530.4818
PM7_Dipole_Debye	18.41228
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.685
PM7_LUMO_Energy_ev	-1.222
PM7_COSMO_Area_square_ang	233.81
PM7_COSMO_Volue_cubic_ang	264.19
PM7_Electron_Affinity_ev	1.222
PM7_Ionization_Energy_ev	7.685
PM7_Energy_Gap_ev	6.463
PM7_Global_Hardness_ev	3.2315
PM7_Global_Softness_ev	0.3094538140182578
PM7_Chemical_Potential_ev	-4.4535
PM7_Electronigativity_ev	4.4535
PM7_Back_Donation_Energy_ev	-0.807875
PM7_Electrophilicity_ev	3.06880121460622
OPENEYE_Name	(3~{R})-3-acetoxy-4-(trimethylammonio)butanoate
SMILES	C(=O)(CC(C[N+](C)(C)C)OC(=O)C)[O-]
Canonical_SMILES	OC(=O)C[C@H](C[N+](C)(C)C)OC(=O)C
InChI	1/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3
InChI_3D	1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/p+1/t8-/m1/s1
AuxInfo	1/0/N:3,4,5,6,7,8,2,9,1,10,13,11,12,14/E:(2,3,4)(12,13)/CRV:10+1,12-1/rA:31cCCCCCCCCCN+O-OOOHHHHHHHHHHHHHHHHH/rB:;s2;;;;s1;;s7s8;s4s5s6s8;s1;d1;d2;s2s9;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;/rC:;-1.134,-2.2321,0;-1.634,-3.0981,0;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;-1.634,-1.366,0;-.134,-2.2321,0;-2.067,-2.8481,0;-1.201,-3.3481,0;-1.884,-3.5311,0;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;
Duplicates	DB08842
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08842.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08842.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08842.sdf