CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13568_m2_p7 (11332)

Formula C₄H₁₂NO₂

MW 106.14

InChIKey ZBCBWPMODOFKDW-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 6

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.94

logP -2.4656

PSA 57.07

MR 27.725

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 66.12609

PM7_Total_Energy_ev -1423.04092

PM7_Electronic_Energy_ev -5988.20046

PM7_Dipole_Debye 4.88048

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -14.789

PM7_LUMO_Energy_ev -4.518

PM7_COSMO_Area_square_ang 158

PM7_COSMO_Volue_cubic_ang 143.94

PM7_Electron_Affinity_ev 4.518

PM7_Ionization_Energy_ev 14.789

PM7_Energy_Gap_ev 10.271

PM7_Global_Hardness_ev 5.1355

PM7_Global_Softness_ev 0.19472300652322072

PM7_Chemical_Potential_ev -9.6535

PM7_Electronigativity_ev 9.6535

PM7_Back_Donation_Energy_ev -1.283875

PM7_Electrophilicity_ev 9.073124549703047

OPENEYE_Name bis(2-hydroxyethyl)ammonium

SMILES C(CO)[NH2+]CCO

Canonical_SMILES OCC[NH2+]CCO

InChI 1/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2/p+1/fC4H12NO2/h5H/q+1

InChI_3D 1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,7/E:(1,2)(3,4)(6,7)/F:m/E:m/rA:19nCCCCN+OOHHHHHHHHHHHH/rB:;s1;s2;s1s2;s3;s4;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s5;/rC:;-2,0,0;1,0,0;-3,0,0;-1,0,0;2,0,0;-4,0,0;0,-.5,0;0,.5,0;-2,.5,0;-2,-.5,0;1,.5,0;1,-.5,0;-3,-.5,0;-3,.5,0;-1,-.5,0;2.25,.433,0;-4.25,-.433,0;-1,.5,0;

Duplicates DB13568_m2_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13568_m2_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13568_m2_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13568_m2_p7.sdf

Formula	C₄H₁₂NO₂
MW	106.14
InChIKey	ZBCBWPMODOFKDW-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	6
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.94
logP	-2.4656
PSA	57.07
MR	27.725
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	66.12609
PM7_Total_Energy_ev	-1423.04092
PM7_Electronic_Energy_ev	-5988.20046
PM7_Dipole_Debye	4.88048
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-14.789
PM7_LUMO_Energy_ev	-4.518
PM7_COSMO_Area_square_ang	158
PM7_COSMO_Volue_cubic_ang	143.94
PM7_Electron_Affinity_ev	4.518
PM7_Ionization_Energy_ev	14.789
PM7_Energy_Gap_ev	10.271
PM7_Global_Hardness_ev	5.1355
PM7_Global_Softness_ev	0.19472300652322072
PM7_Chemical_Potential_ev	-9.6535
PM7_Electronigativity_ev	9.6535
PM7_Back_Donation_Energy_ev	-1.283875
PM7_Electrophilicity_ev	9.073124549703047
OPENEYE_Name	bis(2-hydroxyethyl)ammonium
SMILES	C(CO)[NH2+]CCO
Canonical_SMILES	OCC[NH2+]CCO
InChI	1/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2/p+1/fC4H12NO2/h5H/q+1
InChI_3D	1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7/E:(1,2)(3,4)(6,7)/F:m/E:m/rA:19nCCCCN+OOHHHHHHHHHHHH/rB:;s1;s2;s1s2;s3;s4;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s5;/rC:;-2,0,0;1,0,0;-3,0,0;-1,0,0;2,0,0;-4,0,0;0,-.5,0;0,.5,0;-2,.5,0;-2,-.5,0;1,.5,0;1,-.5,0;-3,-.5,0;-3,.5,0;-1,-.5,0;2.25,.433,0;-4.25,-.433,0;-1,.5,0;
Duplicates	DB13568_m2_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13568_m2_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13568_m2_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13568_m2_p7.sdf