CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02576 (2854)

Formula C₃H₁₀NO

MW 76.12

InChIKey HXKKHQJGJAFBHI-QAZAINFMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 15

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 14

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.91

logP -1.3909

PSA 47.87

MR 21.6619

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 92.23229

PM7_Total_Energy_ev -978.64044

PM7_Electronic_Energy_ev -3903.93173

PM7_Dipole_Debye 4.92988

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.575

PM7_LUMO_Energy_ev -4.029

PM7_COSMO_Area_square_ang 120.21

PM7_COSMO_Volue_cubic_ang 107.96

PM7_Electron_Affinity_ev 4.029

PM7_Ionization_Energy_ev 15.575

PM7_Energy_Gap_ev 11.546

PM7_Global_Hardness_ev 5.773

PM7_Global_Softness_ev 0.17322016282695304

PM7_Chemical_Potential_ev -9.802

PM7_Electronigativity_ev 9.802

PM7_Back_Donation_Energy_ev -1.44325

PM7_Electrophilicity_ev 8.321427680582019

OPENEYE_Name [(2~{S})-2-hydroxypropyl]ammonium

SMILES CC(C[NH3+])O

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

InChI 1/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3/p+1/fC3H10NO/h4H/q+1

InChI_3D 1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3/p+1/t3-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5/F:m/rA:15cCCCN+OHHHHHHHHHH/rB:;s1s2;s2;s3;s1;s1;s1;s2;s2;s3;s4;s4;s4;s5;/rC:;0,2,0;0,1,0;0,3,0;-1,1,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,2,0;.5,2,0;.5,1,0;-.5,3,0;0,3.5,0;.5,3,0;-1.25,.567,0;

Duplicates DB02576

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02576.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02576.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02576.sdf

Formula	C₃H₁₀NO
MW	76.12
InChIKey	HXKKHQJGJAFBHI-QAZAINFMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	15
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	14
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.91
logP	-1.3909
PSA	47.87
MR	21.6619
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	92.23229
PM7_Total_Energy_ev	-978.64044
PM7_Electronic_Energy_ev	-3903.93173
PM7_Dipole_Debye	4.92988
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.575
PM7_LUMO_Energy_ev	-4.029
PM7_COSMO_Area_square_ang	120.21
PM7_COSMO_Volue_cubic_ang	107.96
PM7_Electron_Affinity_ev	4.029
PM7_Ionization_Energy_ev	15.575
PM7_Energy_Gap_ev	11.546
PM7_Global_Hardness_ev	5.773
PM7_Global_Softness_ev	0.17322016282695304
PM7_Chemical_Potential_ev	-9.802
PM7_Electronigativity_ev	9.802
PM7_Back_Donation_Energy_ev	-1.44325
PM7_Electrophilicity_ev	8.321427680582019
OPENEYE_Name	[(2~{S})-2-hydroxypropyl]ammonium
SMILES	CC(C[NH3+])O
Canonical_SMILES	C[C@@H](C[NH3+])O
InChI	1/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3/p+1/fC3H10NO/h4H/q+1
InChI_3D	1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3/p+1/t3-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5/F:m/rA:15cCCCN+OHHHHHHHHHH/rB:;s1s2;s2;s3;s1;s1;s1;s2;s2;s3;s4;s4;s4;s5;/rC:;0,2,0;0,1,0;0,3,0;-1,1,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,2,0;.5,2,0;.5,1,0;-.5,3,0;0,3.5,0;.5,3,0;-1.25,.567,0;
Duplicates	DB02576
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02576.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02576.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02576.sdf