CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI991_p0 (235)

Formula C₄H₁₁NO₂

MW 105.14

InChIKey UXFQFBNBSPQBJW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.57

logP -0.6113

PSA 66.48

MR 26.411

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.4424

PM7_Total_Energy_ev -1416.656

PM7_Electronic_Energy_ev -6215.15422

PM7_Dipole_Debye 1.55028

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.788

PM7_LUMO_Energy_ev 2.507

PM7_COSMO_Area_square_ang 144.15

PM7_COSMO_Volue_cubic_ang 140.9

PM7_Electron_Affinity_ev -2.507

PM7_Ionization_Energy_ev 9.788

PM7_Energy_Gap_ev 12.295

PM7_Global_Hardness_ev 6.1475

PM7_Global_Softness_ev 0.16266775111834078

PM7_Chemical_Potential_ev -3.6405

PM7_Electronigativity_ev 3.6405

PM7_Back_Donation_Energy_ev -1.536875

PM7_Electrophilicity_ev 1.0779373932492884

OPENEYE_Name 2-amino-2-methyl-propane-1,3-diol

SMILES CC(CO)(CO)N

Canonical_SMILES OCC(CO)(N)C

InChI 1/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3

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

AuxInfo 1/0/N:1,2,3,4,5,6,7/E:(2,3)(6,7)/rA:18nCCCCNOOHHHHHHHHHHH/rB:;;s1s2s3;s4;s2;s3;s1;s1;s1;s2;s2;s3;s3;s5;s5;s6;s7;/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;1,1.5,0;1,.5,0;-.5,2,0;.5,2,0;-1.25,1.433,0;-1.25,.567,0;2.25,1.433,0;-.433,3.25,0;

Duplicates ChEBI991_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI991_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI991_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI991_p0.sdf

Formula	C₄H₁₁NO₂
MW	105.14
InChIKey	UXFQFBNBSPQBJW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.57
logP	-0.6113
PSA	66.48
MR	26.411
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.4424
PM7_Total_Energy_ev	-1416.656
PM7_Electronic_Energy_ev	-6215.15422
PM7_Dipole_Debye	1.55028
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.788
PM7_LUMO_Energy_ev	2.507
PM7_COSMO_Area_square_ang	144.15
PM7_COSMO_Volue_cubic_ang	140.9
PM7_Electron_Affinity_ev	-2.507
PM7_Ionization_Energy_ev	9.788
PM7_Energy_Gap_ev	12.295
PM7_Global_Hardness_ev	6.1475
PM7_Global_Softness_ev	0.16266775111834078
PM7_Chemical_Potential_ev	-3.6405
PM7_Electronigativity_ev	3.6405
PM7_Back_Donation_Energy_ev	-1.536875
PM7_Electrophilicity_ev	1.0779373932492884
OPENEYE_Name	2-amino-2-methyl-propane-1,3-diol
SMILES	CC(CO)(CO)N
Canonical_SMILES	OCC(CO)(N)C
InChI	1/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3
InChI_3D	1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3
AuxInfo	1/0/N:1,2,3,4,5,6,7/E:(2,3)(6,7)/rA:18nCCCCNOOHHHHHHHHHHH/rB:;;s1s2s3;s4;s2;s3;s1;s1;s1;s2;s2;s3;s3;s5;s5;s6;s7;/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;1,1.5,0;1,.5,0;-.5,2,0;.5,2,0;-1.25,1.433,0;-1.25,.567,0;2.25,1.433,0;-.433,3.25,0;
Duplicates	ChEBI991_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI991_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI991_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI991_p0.sdf