CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04237_p7 (4551)

Formula C₇H₁₈NO₃

MW 164.22

InChIKey GKODZWOPPOTFGA-LHZGJDQXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 29

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.83

logP -1.8857

PSA 88.33

MR 43.2515

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.36073

PM7_Total_Energy_ev -2168.47998

PM7_Electronic_Energy_ev -12144.87347

PM7_Dipole_Debye 6.42141

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -14.061

PM7_LUMO_Energy_ev -3.879

PM7_COSMO_Area_square_ang 206.97

PM7_COSMO_Volue_cubic_ang 219.66

PM7_Electron_Affinity_ev 3.879

PM7_Ionization_Energy_ev 14.061

PM7_Energy_Gap_ev 10.182

PM7_Global_Hardness_ev 5.091

PM7_Global_Softness_ev 0.19642506383814576

PM7_Chemical_Potential_ev -8.97

PM7_Electronigativity_ev 8.97

PM7_Back_Donation_Energy_ev -1.27275

PM7_Electrophilicity_ev 7.9022687094873305

OPENEYE_Name [3-hydroxy-1,1-bis(2-hydroxyethyl)propyl]ammonium

SMILES C(CO)C(CCO)(CCO)[NH3+]

Canonical_SMILES OCCC(CCO)(CCO)[NH3+]

InChI 1/C7H17NO3/c8-7(1-4-9,2-5-10)3-6-11/h9-11H,1-6,8H2/p+1/fC7H18NO3/h8H/q+1

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

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11/E:(1,2,3)(4,5,6)(9,10,11)/F:m/E:m/rA:29nCCCCCCCN+OOOHHHHHHHHHHHHHHHHHH/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;s8;/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;-1.5,1,0;-.5,1,0;1,.5,0;1,-.5,0;-.5,-2,0;-1.5,-2,0;-1.5,2,0;-.5,2,0;-2,.5,0;-2,-.5,0;2.25,.433,0;-.567,-3.25,0;-1.433,3.25,0;-2.5,0,0;

Duplicates DB04237_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04237_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04237_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04237_p7.sdf

Formula	C₇H₁₈NO₃
MW	164.22
InChIKey	GKODZWOPPOTFGA-LHZGJDQXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	29
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.83
logP	-1.8857
PSA	88.33
MR	43.2515
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.36073
PM7_Total_Energy_ev	-2168.47998
PM7_Electronic_Energy_ev	-12144.87347
PM7_Dipole_Debye	6.42141
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-14.061
PM7_LUMO_Energy_ev	-3.879
PM7_COSMO_Area_square_ang	206.97
PM7_COSMO_Volue_cubic_ang	219.66
PM7_Electron_Affinity_ev	3.879
PM7_Ionization_Energy_ev	14.061
PM7_Energy_Gap_ev	10.182
PM7_Global_Hardness_ev	5.091
PM7_Global_Softness_ev	0.19642506383814576
PM7_Chemical_Potential_ev	-8.97
PM7_Electronigativity_ev	8.97
PM7_Back_Donation_Energy_ev	-1.27275
PM7_Electrophilicity_ev	7.9022687094873305
OPENEYE_Name	[3-hydroxy-1,1-bis(2-hydroxyethyl)propyl]ammonium
SMILES	C(CO)C(CCO)(CCO)[NH3+]
Canonical_SMILES	OCCC(CCO)(CCO)[NH3+]
InChI	1/C7H17NO3/c8-7(1-4-9,2-5-10)3-6-11/h9-11H,1-6,8H2/p+1/fC7H18NO3/h8H/q+1
InChI_3D	1S/C7H17NO3/c8-7(1-4-9,2-5-10)3-6-11/h9-11H,1-6,8H2/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11/E:(1,2,3)(4,5,6)(9,10,11)/F:m/E:m/rA:29nCCCCCCCN+OOOHHHHHHHHHHHHHHHHHH/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;s8;/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;-1.5,1,0;-.5,1,0;1,.5,0;1,-.5,0;-.5,-2,0;-1.5,-2,0;-1.5,2,0;-.5,2,0;-2,.5,0;-2,-.5,0;2.25,.433,0;-.567,-3.25,0;-1.433,3.25,0;-2.5,0,0;
Duplicates	DB04237_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04237_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04237_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04237_p7.sdf