CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3385_m1 (1220)

Formula C₆H₁₅N₂O₂

MW 147.2

InChIKey VPJXQGSRWJZDOB-BMIYAZGDNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 25

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.51

logP 0.4882

PSA 52.32

MR 37.7118

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.91675

PM7_Total_Energy_ev -1896.11111

PM7_Electronic_Energy_ev -9924.22184

PM7_Dipole_Debye 9.7673

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -13.35

PM7_LUMO_Energy_ev -4.508

PM7_COSMO_Area_square_ang 194.92

PM7_COSMO_Volue_cubic_ang 196.89

PM7_Electron_Affinity_ev 4.508

PM7_Ionization_Energy_ev 13.35

PM7_Energy_Gap_ev 8.842

PM7_Global_Hardness_ev 4.421

PM7_Global_Softness_ev 0.2261931689662972

PM7_Chemical_Potential_ev -8.929

PM7_Electronigativity_ev 8.929

PM7_Back_Donation_Energy_ev -1.10525

PM7_Electrophilicity_ev 9.016856028047952

OPENEYE_Name 2-carbamoyloxyethyl(trimethyl)ammonium

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

Canonical_SMILES NC(=O)OCC[N+](C)(C)C

InChI 1/C6H14N2O2/c1-8(2,3)4-5-10-6(7)9/h4-5H2,1-3H3,(H-,7,9)/p+1/fC6H15N2O2/h7H2/q+1

InChI_3D 1S/C6H14N2O2/c1-8(2,3)4-5-10-6(7)9/h4-5H2,1-3H3,(H-,7,9)/p+1

AuxInfo 1/5/N:2,3,4,5,6,1,7,8,9,10/E:(1,2,3)/F:m/E:m/CRV:8+1,9-1/rA:25nCCCCCCNN+OOHHHHHHHHHHHHHHH/rB:;;;;s5;s1;s2s3s4s5;d1;s1s6;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;-4.5,.866,0;-3.5,-.134,0;-3.5,1.866,0;-2.5,.866,0;-1.5,.866,0;-.5,-.866,0;-3.5,.866,0;1,0,0;-.5,.866,0;-4.5,1.366,0;-4.5,.366,0;-5,.866,0;-4,-.134,0;-3,-.134,0;-3.5,-.634,0;-3,1.866,0;-4,1.866,0;-3.5,2.366,0;-2.5,1.366,0;-2.5,.366,0;-1.5,.366,0;-1.5,1.366,0;-.25,-1.299,0;-1,-.866,0;

Duplicates ChEBI3385_m1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3385_m1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3385_m1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3385_m1.sdf

Formula	C₆H₁₅N₂O₂
MW	147.2
InChIKey	VPJXQGSRWJZDOB-BMIYAZGDNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	25
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.51
logP	0.4882
PSA	52.32
MR	37.7118
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.91675
PM7_Total_Energy_ev	-1896.11111
PM7_Electronic_Energy_ev	-9924.22184
PM7_Dipole_Debye	9.7673
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-13.35
PM7_LUMO_Energy_ev	-4.508
PM7_COSMO_Area_square_ang	194.92
PM7_COSMO_Volue_cubic_ang	196.89
PM7_Electron_Affinity_ev	4.508
PM7_Ionization_Energy_ev	13.35
PM7_Energy_Gap_ev	8.842
PM7_Global_Hardness_ev	4.421
PM7_Global_Softness_ev	0.2261931689662972
PM7_Chemical_Potential_ev	-8.929
PM7_Electronigativity_ev	8.929
PM7_Back_Donation_Energy_ev	-1.10525
PM7_Electrophilicity_ev	9.016856028047952
OPENEYE_Name	2-carbamoyloxyethyl(trimethyl)ammonium
SMILES	C(=O)(N)OCC[N+](C)(C)C
Canonical_SMILES	NC(=O)OCC[N+](C)(C)C
InChI	1/C6H14N2O2/c1-8(2,3)4-5-10-6(7)9/h4-5H2,1-3H3,(H-,7,9)/p+1/fC6H15N2O2/h7H2/q+1
InChI_3D	1S/C6H14N2O2/c1-8(2,3)4-5-10-6(7)9/h4-5H2,1-3H3,(H-,7,9)/p+1
AuxInfo	1/5/N:2,3,4,5,6,1,7,8,9,10/E:(1,2,3)/F:m/E:m/CRV:8+1,9-1/rA:25nCCCCCCNN+OOHHHHHHHHHHHHHHH/rB:;;;;s5;s1;s2s3s4s5;d1;s1s6;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;-4.5,.866,0;-3.5,-.134,0;-3.5,1.866,0;-2.5,.866,0;-1.5,.866,0;-.5,-.866,0;-3.5,.866,0;1,0,0;-.5,.866,0;-4.5,1.366,0;-4.5,.366,0;-5,.866,0;-4,-.134,0;-3,-.134,0;-3.5,-.634,0;-3,1.866,0;-4,1.866,0;-3.5,2.366,0;-2.5,1.366,0;-2.5,.366,0;-1.5,.366,0;-1.5,1.366,0;-.25,-1.299,0;-1,-.866,0;
Duplicates	ChEBI3385_m1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3385_m1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3385_m1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3385_m1.sdf