CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01724_p7 (1957)

Formula C₄H₁₂NO₂

MW 106.14

InChIKey MUVQIIBPDFTEKM-QHSDOWSYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 19

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.43

logP -2.03

PSA 68.1

MR 27.6307

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 49.49059

PM7_Total_Energy_ev -1423.72886

PM7_Electronic_Energy_ev -6400.69056

PM7_Dipole_Debye 5.95096

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.811

PM7_LUMO_Energy_ev -4.039

PM7_COSMO_Area_square_ang 147.62

PM7_COSMO_Volue_cubic_ang 141.44

PM7_Electron_Affinity_ev 4.039

PM7_Ionization_Energy_ev 14.811

PM7_Energy_Gap_ev 10.772

PM7_Global_Hardness_ev 5.386

PM7_Global_Softness_ev 0.18566654288897141

PM7_Chemical_Potential_ev -9.425

PM7_Electronigativity_ev 9.425

PM7_Back_Donation_Energy_ev -1.3465

PM7_Electrophilicity_ev 8.246437523208318

OPENEYE_Name [(1~{R},2~{R})-2-hydroxy-1-(hydroxymethyl)propyl]ammonium

SMILES CC(C(CO)[NH3+])O

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

InChI 1/C4H11NO2/c1-3(7)4(5)2-6/h3-4,6-7H,2,5H2,1H3/p+1/fC4H12NO2/h5H/q+1

InChI_3D 1S/C4H11NO2/c1-3(7)4(5)2-6/h3-4,6-7H,2,5H2,1H3/p+1/t3-,4-/m1/s1

AuxInfo 1/1/N:1,2,4,3,5,6,7/F:m/rA:19cCCCCN+OOHHHHHHHHHHHH/rB:;s2;s1s3;s3;s2;s4;s1;s1;s1;s2;s2;s3;s4;s5;s5;s6;s7;s5;/rC:;0,3,0;0,2,0;0,1,0;1,2,0;0,4,0;-1,1,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,3,0;.5,3,0;-.5,2,0;.5,1,0;1,1.5,0;1,2.5,0;-.433,4.25,0;-1.25,.567,0;1.5,2,0;

Duplicates DB01724_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01724_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01724_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01724_p7.sdf

Formula	C₄H₁₂NO₂
MW	106.14
InChIKey	MUVQIIBPDFTEKM-QHSDOWSYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	19
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.43
logP	-2.03
PSA	68.1
MR	27.6307
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	49.49059
PM7_Total_Energy_ev	-1423.72886
PM7_Electronic_Energy_ev	-6400.69056
PM7_Dipole_Debye	5.95096
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.811
PM7_LUMO_Energy_ev	-4.039
PM7_COSMO_Area_square_ang	147.62
PM7_COSMO_Volue_cubic_ang	141.44
PM7_Electron_Affinity_ev	4.039
PM7_Ionization_Energy_ev	14.811
PM7_Energy_Gap_ev	10.772
PM7_Global_Hardness_ev	5.386
PM7_Global_Softness_ev	0.18566654288897141
PM7_Chemical_Potential_ev	-9.425
PM7_Electronigativity_ev	9.425
PM7_Back_Donation_Energy_ev	-1.3465
PM7_Electrophilicity_ev	8.246437523208318
OPENEYE_Name	[(1~{R},2~{R})-2-hydroxy-1-(hydroxymethyl)propyl]ammonium
SMILES	CC(C(CO)[NH3+])O
Canonical_SMILES	OC[C@H]([C@H](O)C)[NH3+]
InChI	1/C4H11NO2/c1-3(7)4(5)2-6/h3-4,6-7H,2,5H2,1H3/p+1/fC4H12NO2/h5H/q+1
InChI_3D	1S/C4H11NO2/c1-3(7)4(5)2-6/h3-4,6-7H,2,5H2,1H3/p+1/t3-,4-/m1/s1
AuxInfo	1/1/N:1,2,4,3,5,6,7/F:m/rA:19cCCCCN+OOHHHHHHHHHHHH/rB:;s2;s1s3;s3;s2;s4;s1;s1;s1;s2;s2;s3;s4;s5;s5;s6;s7;s5;/rC:;0,3,0;0,2,0;0,1,0;1,2,0;0,4,0;-1,1,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,3,0;.5,3,0;-.5,2,0;.5,1,0;1,1.5,0;1,2.5,0;-.433,4.25,0;-1.25,.567,0;1.5,2,0;
Duplicates	DB01724_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01724_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01724_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01724_p7.sdf