CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3424_s0 (1247)

Formula C₇H₁₆NO₃

MW 162.21

InChIKey PHIQHXFUZVPYII-VZJTZMPONA-O

Entry_Date 2023-11-01

Net_Charge 1

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 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.67

logP -0.4718

PSA 57.53

MR 41.071

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.15815

PM7_Total_Energy_ev -2141.91675

PM7_Electronic_Energy_ev -11711.73054

PM7_Dipole_Debye 9.53288

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.422

PM7_LUMO_Energy_ev -4.263

PM7_COSMO_Area_square_ang 202.46

PM7_COSMO_Volue_cubic_ang 213.38

PM7_Electron_Affinity_ev 4.263

PM7_Ionization_Energy_ev 14.422

PM7_Energy_Gap_ev 10.159

PM7_Global_Hardness_ev 5.0795

PM7_Global_Softness_ev 0.1968697706467172

PM7_Chemical_Potential_ev -9.3425

PM7_Electronigativity_ev 9.3425

PM7_Back_Donation_Energy_ev -1.269875

PM7_Electrophilicity_ev 8.591623806477015

OPENEYE_Name [(2~{R})-3-carboxy-2-hydroxy-propyl]-trimethyl-ammonium

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/p+1/fC7H16NO3/h10H/q+1

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 1/1/N:2,3,4,5,6,7,1,8,11,9,10/E:(1,2,3)(10,11)/F:2,3,4,5,6,7,1,8,11,10,9/E:(1,2,3)/CRV:8+1,11-1/rA:27cCCCCCCCN+OOOHHHHHHHHHHHHHHHH/rB:;;;s1;;s5s6;s2s3s4s6;d1;s1;s7;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s10;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;1,0,0;-.5,.866,0;-.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;-.25,1.299,0;-.634,-2.2321,0;

Duplicates ChEBI3424_s0;ChEBI39547;ChEBI51453

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3424_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3424_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3424_s0.sdf

Formula	C₇H₁₆NO₃
MW	162.21
InChIKey	PHIQHXFUZVPYII-VZJTZMPONA-O
Entry_Date	2023-11-01
Net_Charge	1
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	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.67
logP	-0.4718
PSA	57.53
MR	41.071
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.15815
PM7_Total_Energy_ev	-2141.91675
PM7_Electronic_Energy_ev	-11711.73054
PM7_Dipole_Debye	9.53288
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.422
PM7_LUMO_Energy_ev	-4.263
PM7_COSMO_Area_square_ang	202.46
PM7_COSMO_Volue_cubic_ang	213.38
PM7_Electron_Affinity_ev	4.263
PM7_Ionization_Energy_ev	14.422
PM7_Energy_Gap_ev	10.159
PM7_Global_Hardness_ev	5.0795
PM7_Global_Softness_ev	0.1968697706467172
PM7_Chemical_Potential_ev	-9.3425
PM7_Electronigativity_ev	9.3425
PM7_Back_Donation_Energy_ev	-1.269875
PM7_Electrophilicity_ev	8.591623806477015
OPENEYE_Name	[(2~{R})-3-carboxy-2-hydroxy-propyl]-trimethyl-ammonium
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/p+1/fC7H16NO3/h10H/q+1
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	1/1/N:2,3,4,5,6,7,1,8,11,9,10/E:(1,2,3)(10,11)/F:2,3,4,5,6,7,1,8,11,10,9/E:(1,2,3)/CRV:8+1,11-1/rA:27cCCCCCCCN+OOOHHHHHHHHHHHHHHHH/rB:;;;s1;;s5s6;s2s3s4s6;d1;s1;s7;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s10;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;1,0,0;-.5,.866,0;-.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;-.25,1.299,0;-.634,-2.2321,0;
Duplicates	ChEBI3424_s0;ChEBI39547;ChEBI51453
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3424_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3424_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3424_s0.sdf