CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6804_s0 (3068)

Formula C₈H₁₈NO₂

MW 160.24

InChIKey NZWOPGCLSHLLPA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 29

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.83

logP 0.6442

PSA 26.3

MR 44.2294

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.77399

PM7_Total_Energy_ev -1996.44043

PM7_Electronic_Energy_ev -11830.36967

PM7_Dipole_Debye 7.69472

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.301

PM7_LUMO_Energy_ev -4.18

PM7_COSMO_Area_square_ang 209.35

PM7_COSMO_Volue_cubic_ang 227.93

PM7_Electron_Affinity_ev 4.18

PM7_Ionization_Energy_ev 14.301

PM7_Energy_Gap_ev 10.121

PM7_Global_Hardness_ev 5.0605

PM7_Global_Softness_ev 0.19760893192372295

PM7_Chemical_Potential_ev -9.2405

PM7_Electronigativity_ev 9.2405

PM7_Back_Donation_Energy_ev -1.265125

PM7_Electrophilicity_ev 8.43660115107203

OPENEYE_Name [(2~{R})-2-acetoxypropyl]-trimethyl-ammonium

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

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

InChI 1/C8H18NO2/c1-7(11-8(2)10)6-9(3,4)5/h7H,6H2,1-5H3/q+1

InChI_3D 1S/C8H18NO2/c1-7(11-8(2)10)6-9(3,4)5/h7H,6H2,1-5H3/q+1/t7-/m1/s1

AuxInfo 1/0/N:3,2,4,5,6,7,8,1,9,10,11/E:(3,4,5)/CRV:9+1/rA:29cCCCCCCCCN+OOHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;s3s7;s4s5s6s7;d1;s1s8;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;/rC:;-.5,-.866,0;-2.5,.866,0;-1.5,3.866,0;-.5,2.866,0;-2.5,2.866,0;-1.5,1.866,0;-1.5,.866,0;-1.5,2.866,0;1,0,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-2.5,1.366,0;-3,.866,0;-2.5,.366,0;-1,3.866,0;-2,3.866,0;-1.5,4.366,0;-.5,3.366,0;-.5,2.366,0;0,2.866,0;-2.5,2.366,0;-2.5,3.366,0;-3,2.866,0;-2,1.866,0;-1,1.866,0;-1.5,.366,0;

Duplicates ChEBI6804_s0;ChEBI50142_m1_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6804_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6804_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6804_s0.sdf

Formula	C₈H₁₈NO₂
MW	160.24
InChIKey	NZWOPGCLSHLLPA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	29
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.83
logP	0.6442
PSA	26.3
MR	44.2294
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.77399
PM7_Total_Energy_ev	-1996.44043
PM7_Electronic_Energy_ev	-11830.36967
PM7_Dipole_Debye	7.69472
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.301
PM7_LUMO_Energy_ev	-4.18
PM7_COSMO_Area_square_ang	209.35
PM7_COSMO_Volue_cubic_ang	227.93
PM7_Electron_Affinity_ev	4.18
PM7_Ionization_Energy_ev	14.301
PM7_Energy_Gap_ev	10.121
PM7_Global_Hardness_ev	5.0605
PM7_Global_Softness_ev	0.19760893192372295
PM7_Chemical_Potential_ev	-9.2405
PM7_Electronigativity_ev	9.2405
PM7_Back_Donation_Energy_ev	-1.265125
PM7_Electrophilicity_ev	8.43660115107203
OPENEYE_Name	[(2~{R})-2-acetoxypropyl]-trimethyl-ammonium
SMILES	C(=O)(C)OC(C)C[N+](C)(C)C
Canonical_SMILES	C[C@H](C[N+](C)(C)C)OC(=O)C
InChI	1/C8H18NO2/c1-7(11-8(2)10)6-9(3,4)5/h7H,6H2,1-5H3/q+1
InChI_3D	1S/C8H18NO2/c1-7(11-8(2)10)6-9(3,4)5/h7H,6H2,1-5H3/q+1/t7-/m1/s1
AuxInfo	1/0/N:3,2,4,5,6,7,8,1,9,10,11/E:(3,4,5)/CRV:9+1/rA:29cCCCCCCCCN+OOHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;s3s7;s4s5s6s7;d1;s1s8;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;/rC:;-.5,-.866,0;-2.5,.866,0;-1.5,3.866,0;-.5,2.866,0;-2.5,2.866,0;-1.5,1.866,0;-1.5,.866,0;-1.5,2.866,0;1,0,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-2.5,1.366,0;-3,.866,0;-2.5,.366,0;-1,3.866,0;-2,3.866,0;-1.5,4.366,0;-.5,3.366,0;-.5,2.366,0;0,2.866,0;-2.5,2.366,0;-2.5,3.366,0;-3,2.866,0;-2,1.866,0;-1,1.866,0;-1.5,.366,0;
Duplicates	ChEBI6804_s0;ChEBI50142_m1_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6804_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6804_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6804_s0.sdf