CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1456_p7 (347)

Formula C₃H₁₀NO₂

MW 92.12

InChIKey KQIGMPWTAHJUMN-AVGARMAVNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 16

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

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 -2.08

logP -2.4185

PSA 68.1

MR 22.8237

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.07455

PM7_Total_Energy_ev -1273.65382

PM7_Electronic_Energy_ev -5116.44319

PM7_Dipole_Debye 8.27935

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.606

PM7_LUMO_Energy_ev -4.165

PM7_COSMO_Area_square_ang 131.33

PM7_COSMO_Volue_cubic_ang 118.77

PM7_Electron_Affinity_ev 4.165

PM7_Ionization_Energy_ev 14.606

PM7_Energy_Gap_ev 10.441

PM7_Global_Hardness_ev 5.2205

PM7_Global_Softness_ev 0.19155253328225266

PM7_Chemical_Potential_ev -9.3855

PM7_Electronigativity_ev 9.3855

PM7_Back_Donation_Energy_ev -1.305125

PM7_Electrophilicity_ev 8.436702447083613

OPENEYE_Name [(2~{S})-2,3-dihydroxypropyl]ammonium

SMILES C(C(CO)O)[NH3+]

Canonical_SMILES OC[C@H](C[NH3+])O

InChI 1/C3H9NO2/c4-1-3(6)2-5/h3,5-6H,1-2,4H2/p+1/fC3H10NO2/h4H/q+1

InChI_3D 1S/C3H9NO2/c4-1-3(6)2-5/h3,5-6H,1-2,4H2/p+1/t3-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6/F:m/rA:16cCCCN+OOHHHHHHHHHH/rB:;s1s2;s1;s2;s3;s1;s1;s2;s2;s3;s4;s4;s5;s6;s4;/rC:;-2,0,0;-1,0,0;1,0,0;-3,0,0;-1,-1,0;0,-.5,0;0,.5,0;-2,-.5,0;-2,.5,0;-1,.5,0;1,.5,0;1.5,0,0;-3.25,-.433,0;-.567,-1.25,0;1,-.5,0;

Duplicates ChEBI1456_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1456_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1456_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1456_p7.sdf

Formula	C₃H₁₀NO₂
MW	92.12
InChIKey	KQIGMPWTAHJUMN-AVGARMAVNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	16
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
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	-2.08
logP	-2.4185
PSA	68.1
MR	22.8237
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.07455
PM7_Total_Energy_ev	-1273.65382
PM7_Electronic_Energy_ev	-5116.44319
PM7_Dipole_Debye	8.27935
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.606
PM7_LUMO_Energy_ev	-4.165
PM7_COSMO_Area_square_ang	131.33
PM7_COSMO_Volue_cubic_ang	118.77
PM7_Electron_Affinity_ev	4.165
PM7_Ionization_Energy_ev	14.606
PM7_Energy_Gap_ev	10.441
PM7_Global_Hardness_ev	5.2205
PM7_Global_Softness_ev	0.19155253328225266
PM7_Chemical_Potential_ev	-9.3855
PM7_Electronigativity_ev	9.3855
PM7_Back_Donation_Energy_ev	-1.305125
PM7_Electrophilicity_ev	8.436702447083613
OPENEYE_Name	[(2~{S})-2,3-dihydroxypropyl]ammonium
SMILES	C(C(CO)O)[NH3+]
Canonical_SMILES	OC[C@H](C[NH3+])O
InChI	1/C3H9NO2/c4-1-3(6)2-5/h3,5-6H,1-2,4H2/p+1/fC3H10NO2/h4H/q+1
InChI_3D	1S/C3H9NO2/c4-1-3(6)2-5/h3,5-6H,1-2,4H2/p+1/t3-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6/F:m/rA:16cCCCN+OOHHHHHHHHHH/rB:;s1s2;s1;s2;s3;s1;s1;s2;s2;s3;s4;s4;s5;s6;s4;/rC:;-2,0,0;-1,0,0;1,0,0;-3,0,0;-1,-1,0;0,-.5,0;0,.5,0;-2,-.5,0;-2,.5,0;-1,.5,0;1,.5,0;1.5,0,0;-3.25,-.433,0;-.567,-1.25,0;1,-.5,0;
Duplicates	ChEBI1456_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1456_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1456_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1456_p7.sdf