CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03570 (3848)

Formula C₄H₁₂NO₃

MW 122.14

InChIKey DRDCQJADRSJFFD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 20

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.64

logP -1.7176

PSA 60.69

MR 27.2018

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.01134

PM7_Total_Energy_ev -1717.96557

PM7_Electronic_Energy_ev -8066.67145

PM7_Dipole_Debye 2.00969

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -15.491

PM7_LUMO_Energy_ev -4.475

PM7_COSMO_Area_square_ang 152.91

PM7_COSMO_Volue_cubic_ang 153.01

PM7_Electron_Affinity_ev 4.475

PM7_Ionization_Energy_ev 15.491

PM7_Energy_Gap_ev 11.016

PM7_Global_Hardness_ev 5.508

PM7_Global_Softness_ev 0.18155410312273057

PM7_Chemical_Potential_ev -9.983

PM7_Electronigativity_ev 9.983

PM7_Back_Donation_Energy_ev -1.377

PM7_Electrophilicity_ev 9.046867193173565

OPENEYE_Name tris(hydroxymethyl)-methyl-ammonium

SMILES C[N+](CO)(CO)CO

Canonical_SMILES OC[N+](CO)(CO)C

InChI 1/C4H12NO3/c1-5(2-6,3-7)4-8/h6-8H,2-4H2,1H3/q+1

InChI_3D 1S/C4H12NO3/c1-5(2-6,3-7)4-8/h6-8H,2-4H2,1H3/q+1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8/E:(2,3,4)(6,7,8)/CRV:5+1/rA:20nCCCCN+OOOHHHHHHHHHHHH/rB:;;;s1s2s3s4;s2;s3;s4;s1;s1;s1;s2;s2;s3;s3;s4;s4;s6;s7;s8;/rC:;-1,1,0;1,1,0;0,2,0;0,1,0;-2,1,0;2,1,0;0,3,0;.5,0,0;0,-.5,0;-.5,0,0;-1,.5,0;-1,1.5,0;1,1.5,0;1,.5,0;-.5,2,0;.5,2,0;-2.25,.567,0;2.25,1.433,0;-.433,3.25,0;

Duplicates DB03570

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03570.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03570.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03570.sdf

Formula	C₄H₁₂NO₃
MW	122.14
InChIKey	DRDCQJADRSJFFD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	20
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.64
logP	-1.7176
PSA	60.69
MR	27.2018
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.01134
PM7_Total_Energy_ev	-1717.96557
PM7_Electronic_Energy_ev	-8066.67145
PM7_Dipole_Debye	2.00969
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-15.491
PM7_LUMO_Energy_ev	-4.475
PM7_COSMO_Area_square_ang	152.91
PM7_COSMO_Volue_cubic_ang	153.01
PM7_Electron_Affinity_ev	4.475
PM7_Ionization_Energy_ev	15.491
PM7_Energy_Gap_ev	11.016
PM7_Global_Hardness_ev	5.508
PM7_Global_Softness_ev	0.18155410312273057
PM7_Chemical_Potential_ev	-9.983
PM7_Electronigativity_ev	9.983
PM7_Back_Donation_Energy_ev	-1.377
PM7_Electrophilicity_ev	9.046867193173565
OPENEYE_Name	tris(hydroxymethyl)-methyl-ammonium
SMILES	C[N+](CO)(CO)CO
Canonical_SMILES	OC[N+](CO)(CO)C
InChI	1/C4H12NO3/c1-5(2-6,3-7)4-8/h6-8H,2-4H2,1H3/q+1
InChI_3D	1S/C4H12NO3/c1-5(2-6,3-7)4-8/h6-8H,2-4H2,1H3/q+1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8/E:(2,3,4)(6,7,8)/CRV:5+1/rA:20nCCCCN+OOOHHHHHHHHHHHH/rB:;;;s1s2s3s4;s2;s3;s4;s1;s1;s1;s2;s2;s3;s3;s4;s4;s6;s7;s8;/rC:;-1,1,0;1,1,0;0,2,0;0,1,0;-2,1,0;2,1,0;0,3,0;.5,0,0;0,-.5,0;-.5,0,0;-1,.5,0;-1,1.5,0;1,1.5,0;1,.5,0;-.5,2,0;.5,2,0;-2.25,.567,0;2.25,1.433,0;-.433,3.25,0;
Duplicates	DB03570
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03570.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03570.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03570.sdf