CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00429_m2_p0 (432)

Formula C₄H₁₁NO₃

MW 121.14

InChIKey LENZDBCJOHFCAS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -2.63

logP -1.6389

PSA 86.71

MR 27.5728

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.5361

PM7_Total_Energy_ev -1711.79036

PM7_Electronic_Energy_ev -7691.54321

PM7_Dipole_Debye 1.80387

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.794

PM7_LUMO_Energy_ev 2.344

PM7_COSMO_Area_square_ang 152.72

PM7_COSMO_Volue_cubic_ang 151.08

PM7_Electron_Affinity_ev -2.344

PM7_Ionization_Energy_ev 9.794

PM7_Energy_Gap_ev 12.138

PM7_Global_Hardness_ev 6.069

PM7_Global_Softness_ev 0.16477179106936893

PM7_Chemical_Potential_ev -3.725

PM7_Electronigativity_ev 3.725

PM7_Back_Donation_Energy_ev -1.51725

PM7_Electrophilicity_ev 1.143155791728456

OPENEYE_Name 2-amino-2-(hydroxymethyl)propane-1,3-diol

SMILES C(C(CO)(CO)N)O

Canonical_SMILES OCC(CO)(CO)N

InChI 1/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2

InChI_3D 1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8/E:(1,2,3)(6,7,8)/rA:19nCCCCNOOOHHHHHHHHHHH/rB:;;s1s2s3;s4;s1;s2;s3;s1;s1;s2;s2;s3;s3;s5;s5;s6;s7;s8;/rC:;-1,-1,0;-1,1,0;-1,0,0;-2,0,0;1,0,0;-1,-2,0;-1,2,0;0,-.5,0;0,.5,0;-.5,-1,0;-1.5,-1,0;-1.5,1,0;-.5,1,0;-2.25,-.433,0;-2.25,.433,0;1.25,.433,0;-.567,-2.25,0;-1.433,2.25,0;

Duplicates DB00429_m2_p0;DB01160_m2_p0;DB03754_p0;DB06253_m2_p0;DB13650_m2_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00429_m2_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00429_m2_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00429_m2_p0.sdf

Formula	C₄H₁₁NO₃
MW	121.14
InChIKey	LENZDBCJOHFCAS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-2.63
logP	-1.6389
PSA	86.71
MR	27.5728
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.5361
PM7_Total_Energy_ev	-1711.79036
PM7_Electronic_Energy_ev	-7691.54321
PM7_Dipole_Debye	1.80387
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.794
PM7_LUMO_Energy_ev	2.344
PM7_COSMO_Area_square_ang	152.72
PM7_COSMO_Volue_cubic_ang	151.08
PM7_Electron_Affinity_ev	-2.344
PM7_Ionization_Energy_ev	9.794
PM7_Energy_Gap_ev	12.138
PM7_Global_Hardness_ev	6.069
PM7_Global_Softness_ev	0.16477179106936893
PM7_Chemical_Potential_ev	-3.725
PM7_Electronigativity_ev	3.725
PM7_Back_Donation_Energy_ev	-1.51725
PM7_Electrophilicity_ev	1.143155791728456
OPENEYE_Name	2-amino-2-(hydroxymethyl)propane-1,3-diol
SMILES	C(C(CO)(CO)N)O
Canonical_SMILES	OCC(CO)(CO)N
InChI	1/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2
InChI_3D	1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8/E:(1,2,3)(6,7,8)/rA:19nCCCCNOOOHHHHHHHHHHH/rB:;;s1s2s3;s4;s1;s2;s3;s1;s1;s2;s2;s3;s3;s5;s5;s6;s7;s8;/rC:;-1,-1,0;-1,1,0;-1,0,0;-2,0,0;1,0,0;-1,-2,0;-1,2,0;0,-.5,0;0,.5,0;-.5,-1,0;-1.5,-1,0;-1.5,1,0;-.5,1,0;-2.25,-.433,0;-2.25,.433,0;1.25,.433,0;-.567,-2.25,0;-1.433,2.25,0;
Duplicates	DB00429_m2_p0;DB01160_m2_p0;DB03754_p0;DB06253_m2_p0;DB13650_m2_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00429_m2_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00429_m2_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00429_m2_p0.sdf