CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04237_p0 (4550)

Formula C₇H₁₇NO₃

MW 163.22

InChIKey GKODZWOPPOTFGA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 9

Unbranched_Chain 3

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 -1.49

logP -0.4686

PSA 86.71

MR 41.9938

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.29005

PM7_Total_Energy_ev -2161.60837

PM7_Electronic_Energy_ev -11827.418

PM7_Dipole_Debye 1.69252

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.873

PM7_LUMO_Energy_ev 2.414

PM7_COSMO_Area_square_ang 206.04

PM7_COSMO_Volue_cubic_ang 218.1

PM7_Electron_Affinity_ev -2.414

PM7_Ionization_Energy_ev 9.873

PM7_Energy_Gap_ev 12.287

PM7_Global_Hardness_ev 6.1435

PM7_Global_Softness_ev 0.1627736632212908

PM7_Chemical_Potential_ev -3.7295

PM7_Electronigativity_ev 3.7295

PM7_Back_Donation_Energy_ev -1.535875

PM7_Electrophilicity_ev 1.1320232969805486

OPENEYE_Name 3-amino-3-(2-hydroxyethyl)pentane-1,5-diol

SMILES C(CO)C(CCO)(CCO)N

Canonical_SMILES OCCC(CCO)(CCO)N

InChI 1/C7H17NO3/c8-7(1-4-9,2-5-10)3-6-11/h9-11H,1-6,8H2

InChI_3D 1S/C7H17NO3/c8-7(1-4-9,2-5-10)3-6-11/h9-11H,1-6,8H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11/E:(1,2,3)(4,5,6)(9,10,11)/rA:28nCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s1s2s3;s7;s4;s5;s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s10;s11;/rC:;-1,-1,0;-1,1,0;1,0,0;-1,-2,0;-1,2,0;-1,0,0;-2,0,0;2,0,0;-1,-3,0;-1,3,0;0,-.5,0;0,.5,0;-1.5,-1,0;-.5,-1,0;-.5,1,0;-1.5,1,0;1,.5,0;1,-.5,0;-.5,-2,0;-1.5,-2,0;-1.5,2,0;-.5,2,0;-2.25,-.433,0;-2.25,.433,0;2.25,.433,0;-.567,-3.25,0;-1.433,3.25,0;

Duplicates DB04237_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04237_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04237_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04237_p0.sdf

Formula	C₇H₁₇NO₃
MW	163.22
InChIKey	GKODZWOPPOTFGA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	9
Unbranched_Chain	3
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	-1.49
logP	-0.4686
PSA	86.71
MR	41.9938
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.29005
PM7_Total_Energy_ev	-2161.60837
PM7_Electronic_Energy_ev	-11827.418
PM7_Dipole_Debye	1.69252
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.873
PM7_LUMO_Energy_ev	2.414
PM7_COSMO_Area_square_ang	206.04
PM7_COSMO_Volue_cubic_ang	218.1
PM7_Electron_Affinity_ev	-2.414
PM7_Ionization_Energy_ev	9.873
PM7_Energy_Gap_ev	12.287
PM7_Global_Hardness_ev	6.1435
PM7_Global_Softness_ev	0.1627736632212908
PM7_Chemical_Potential_ev	-3.7295
PM7_Electronigativity_ev	3.7295
PM7_Back_Donation_Energy_ev	-1.535875
PM7_Electrophilicity_ev	1.1320232969805486
OPENEYE_Name	3-amino-3-(2-hydroxyethyl)pentane-1,5-diol
SMILES	C(CO)C(CCO)(CCO)N
Canonical_SMILES	OCCC(CCO)(CCO)N
InChI	1/C7H17NO3/c8-7(1-4-9,2-5-10)3-6-11/h9-11H,1-6,8H2
InChI_3D	1S/C7H17NO3/c8-7(1-4-9,2-5-10)3-6-11/h9-11H,1-6,8H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11/E:(1,2,3)(4,5,6)(9,10,11)/rA:28nCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s1s2s3;s7;s4;s5;s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s10;s11;/rC:;-1,-1,0;-1,1,0;1,0,0;-1,-2,0;-1,2,0;-1,0,0;-2,0,0;2,0,0;-1,-3,0;-1,3,0;0,-.5,0;0,.5,0;-1.5,-1,0;-.5,-1,0;-.5,1,0;-1.5,1,0;1,.5,0;1,-.5,0;-.5,-2,0;-1.5,-2,0;-1.5,2,0;-.5,2,0;-2.25,-.433,0;-2.25,.433,0;2.25,.433,0;-.567,-3.25,0;-1.433,3.25,0;
Duplicates	DB04237_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04237_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04237_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04237_p0.sdf