CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13352_p7 (11096)

Formula C₄H₁₂NO

MW 90.14

InChIKey UEEJHVSXFDXPFK-SUZLEYFDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 18

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.56

logP -1.8768

PSA 24.67

MR 26.6575

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 103.31804

PM7_Total_Energy_ev -1127.92156

PM7_Electronic_Energy_ev -4903.6929

PM7_Dipole_Debye 5.34829

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.678

PM7_LUMO_Energy_ev -4.487

PM7_COSMO_Area_square_ang 142.7

PM7_COSMO_Volue_cubic_ang 133.81

PM7_Electron_Affinity_ev 4.487

PM7_Ionization_Energy_ev 14.678

PM7_Energy_Gap_ev 10.191

PM7_Global_Hardness_ev 5.0955

PM7_Global_Softness_ev 0.19625159454420568

PM7_Chemical_Potential_ev -9.5825

PM7_Electronigativity_ev 9.5825

PM7_Back_Donation_Energy_ev -1.273875

PM7_Electrophilicity_ev 9.010333259738985

OPENEYE_Name 2-hydroxyethyl(dimethyl)ammonium

SMILES C[NH+](C)CCO

Canonical_SMILES OCC[NH+](C)C

InChI 1/C4H11NO/c1-5(2)3-4-6/h6H,3-4H2,1-2H3/p+1/fC4H12NO/h5H/q+1

InChI_3D 1S/C4H11NO/c1-5(2)3-4-6/h6H,3-4H2,1-2H3/p+1

AuxInfo 1/1/N:1,2,3,4,5,6/E:(1,2)/F:m/E:m/rA:18nCCCCN+OHHHHHHHHHHHH/rB:;;s3;s1s2s3;s4;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s6;s5;/rC:;1,1,0;0,2,0;0,3,0;0,1,0;0,4,0;.5,0,0;0,-.5,0;-.5,0,0;1,.5,0;1,1.5,0;1.5,1,0;.5,2,0;-.5,2,0;-.5,3,0;.5,3,0;-.433,4.25,0;-.5,1,0;

Duplicates DB13352_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13352_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13352_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13352_p7.sdf

Formula	C₄H₁₂NO
MW	90.14
InChIKey	UEEJHVSXFDXPFK-SUZLEYFDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	18
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.56
logP	-1.8768
PSA	24.67
MR	26.6575
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	103.31804
PM7_Total_Energy_ev	-1127.92156
PM7_Electronic_Energy_ev	-4903.6929
PM7_Dipole_Debye	5.34829
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.678
PM7_LUMO_Energy_ev	-4.487
PM7_COSMO_Area_square_ang	142.7
PM7_COSMO_Volue_cubic_ang	133.81
PM7_Electron_Affinity_ev	4.487
PM7_Ionization_Energy_ev	14.678
PM7_Energy_Gap_ev	10.191
PM7_Global_Hardness_ev	5.0955
PM7_Global_Softness_ev	0.19625159454420568
PM7_Chemical_Potential_ev	-9.5825
PM7_Electronigativity_ev	9.5825
PM7_Back_Donation_Energy_ev	-1.273875
PM7_Electrophilicity_ev	9.010333259738985
OPENEYE_Name	2-hydroxyethyl(dimethyl)ammonium
SMILES	C[NH+](C)CCO
Canonical_SMILES	OCC[NH+](C)C
InChI	1/C4H11NO/c1-5(2)3-4-6/h6H,3-4H2,1-2H3/p+1/fC4H12NO/h5H/q+1
InChI_3D	1S/C4H11NO/c1-5(2)3-4-6/h6H,3-4H2,1-2H3/p+1
AuxInfo	1/1/N:1,2,3,4,5,6/E:(1,2)/F:m/E:m/rA:18nCCCCN+OHHHHHHHHHHHH/rB:;;s3;s1s2s3;s4;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s6;s5;/rC:;1,1,0;0,2,0;0,3,0;0,1,0;0,4,0;.5,0,0;0,-.5,0;-.5,0,0;1,.5,0;1,1.5,0;1.5,1,0;.5,2,0;-.5,2,0;-.5,3,0;.5,3,0;-.433,4.25,0;-.5,1,0;
Duplicates	DB13352_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13352_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13352_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13352_p7.sdf