CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI991_p7 (236)

Formula C₄H₁₂NO₂

MW 106.14

InChIKey UXFQFBNBSPQBJW-QHSDOWSYNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 19

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.57

logP -2.0284

PSA 68.1

MR 27.6687

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 49.97786

PM7_Total_Energy_ev -1423.70807

PM7_Electronic_Energy_ev -6457.73969

PM7_Dipole_Debye 5.60325

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.75

PM7_LUMO_Energy_ev -3.914

PM7_COSMO_Area_square_ang 145.28

PM7_COSMO_Volue_cubic_ang 142.3

PM7_Electron_Affinity_ev 3.914

PM7_Ionization_Energy_ev 14.75

PM7_Energy_Gap_ev 10.836

PM7_Global_Hardness_ev 5.418

PM7_Global_Softness_ev 0.18456995201181248

PM7_Chemical_Potential_ev -9.332

PM7_Electronigativity_ev 9.332

PM7_Back_Donation_Energy_ev -1.3545

PM7_Electrophilicity_ev 8.036750092284976

OPENEYE_Name [2-hydroxy-1-(hydroxymethyl)-1-methyl-ethyl]ammonium

SMILES CC(CO)(CO)[NH3+]

Canonical_SMILES OCC(CO)([NH3+])C

InChI 1/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3/p+1/fC4H12NO2/h5H/q+1

InChI_3D 1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,7/E:(2,3)(6,7)/F:m/E:m/rA:19nCCCCN+OOHHHHHHHHHHHH/rB:;;s1s2s3;s4;s2;s3;s1;s1;s1;s2;s2;s3;s3;s5;s5;s6;s7;s5;/rC:;1,1,0;0,2,0;0,1,0;-1,1,0;2,1,0;0,3,0;.5,0,0;0,-.5,0;-.5,0,0;1,.5,0;1,1.5,0;.5,2,0;-.5,2,0;-1,1.5,0;-1,.5,0;2.25,.567,0;.433,3.25,0;-1.5,1,0;

Duplicates ChEBI991_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI991_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI991_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI991_p7.sdf

Formula	C₄H₁₂NO₂
MW	106.14
InChIKey	UXFQFBNBSPQBJW-QHSDOWSYNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	19
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.57
logP	-2.0284
PSA	68.1
MR	27.6687
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	49.97786
PM7_Total_Energy_ev	-1423.70807
PM7_Electronic_Energy_ev	-6457.73969
PM7_Dipole_Debye	5.60325
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.75
PM7_LUMO_Energy_ev	-3.914
PM7_COSMO_Area_square_ang	145.28
PM7_COSMO_Volue_cubic_ang	142.3
PM7_Electron_Affinity_ev	3.914
PM7_Ionization_Energy_ev	14.75
PM7_Energy_Gap_ev	10.836
PM7_Global_Hardness_ev	5.418
PM7_Global_Softness_ev	0.18456995201181248
PM7_Chemical_Potential_ev	-9.332
PM7_Electronigativity_ev	9.332
PM7_Back_Donation_Energy_ev	-1.3545
PM7_Electrophilicity_ev	8.036750092284976
OPENEYE_Name	[2-hydroxy-1-(hydroxymethyl)-1-methyl-ethyl]ammonium
SMILES	CC(CO)(CO)[NH3+]
Canonical_SMILES	OCC(CO)([NH3+])C
InChI	1/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3/p+1/fC4H12NO2/h5H/q+1
InChI_3D	1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7/E:(2,3)(6,7)/F:m/E:m/rA:19nCCCCN+OOHHHHHHHHHHHH/rB:;;s1s2s3;s4;s2;s3;s1;s1;s1;s2;s2;s3;s3;s5;s5;s6;s7;s5;/rC:;1,1,0;0,2,0;0,1,0;-1,1,0;2,1,0;0,3,0;.5,0,0;0,-.5,0;-.5,0,0;1,.5,0;1,1.5,0;.5,2,0;-.5,2,0;-1,1.5,0;-1,.5,0;2.25,.567,0;.433,3.25,0;-1.5,1,0;
Duplicates	ChEBI991_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI991_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI991_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI991_p7.sdf