CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09415_p7 (8993)

Formula C₇H₁₈NO₅

MW 196.22

InChIKey MBBZMMPHUWSWHV-ANFRCAKXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 31

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 30

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 6

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP -2.82

logP -4.3845

PSA 117.76

MR 45.6314

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.18056

PM7_Total_Energy_ev -2759.33319

PM7_Electronic_Energy_ev -16130.52349

PM7_Dipole_Debye 10.45022

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.73

PM7_LUMO_Energy_ev -3.686

PM7_COSMO_Area_square_ang 219.56

PM7_COSMO_Volue_cubic_ang 236.73

PM7_Electron_Affinity_ev 3.686

PM7_Ionization_Energy_ev 13.73

PM7_Energy_Gap_ev 10.044

PM7_Global_Hardness_ev 5.022

PM7_Global_Softness_ev 0.19912385503783353

PM7_Chemical_Potential_ev -8.708

PM7_Electronigativity_ev 8.708

PM7_Back_Donation_Energy_ev -1.2555

PM7_Electrophilicity_ev 7.549707686180804

OPENEYE_Name methyl-[(2~{S},3~{R},4~{R},5~{R})-2,3,4,5,6-pentahydroxyhexyl]ammonium

SMILES C[NH2+]CC(C(C(C(CO)O)O)O)O

Canonical_SMILES C[NH2+]C[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O

InChI 1/C7H17NO5/c1-8-2-4(10)6(12)7(13)5(11)3-9/h4-13H,2-3H2,1H3/p+1/fC7H18NO5/h8H/q+1

InChI_3D 1S/C7H17NO5/c1-8-2-4(10)6(12)7(13)5(11)3-9/h4-13H,2-3H2,1H3/p+1/t4-,5+,6+,7+/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13/F:m/rA:31cCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4;s5s6;s1s2;s3;s4;s5;s6;s7;s1;s1;s1;s2;s2;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s8;/rC:;0,2,0;0,7,0;0,3,0;0,6,0;0,4,0;0,5,0;0,1,0;0,8,0;-1,3,0;1,6,0;1,4,0;-1,5,0;.5,0,0;0,-.5,0;-.5,0,0;.5,2,0;-.5,2,0;-.5,7,0;.5,7,0;.5,3,0;-.5,6,0;-.5,4,0;.5,5,0;-.5,1,0;-.433,8.25,0;-1.25,2.567,0;1.25,6.433,0;1.25,3.567,0;-1.25,5.433,0;.5,1,0;

Duplicates DB09415_p7;DB13732_m1_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09415_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09415_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09415_p7.sdf

Formula	C₇H₁₈NO₅
MW	196.22
InChIKey	MBBZMMPHUWSWHV-ANFRCAKXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	31
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	30
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	6
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	-2.82
logP	-4.3845
PSA	117.76
MR	45.6314
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.18056
PM7_Total_Energy_ev	-2759.33319
PM7_Electronic_Energy_ev	-16130.52349
PM7_Dipole_Debye	10.45022
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.73
PM7_LUMO_Energy_ev	-3.686
PM7_COSMO_Area_square_ang	219.56
PM7_COSMO_Volue_cubic_ang	236.73
PM7_Electron_Affinity_ev	3.686
PM7_Ionization_Energy_ev	13.73
PM7_Energy_Gap_ev	10.044
PM7_Global_Hardness_ev	5.022
PM7_Global_Softness_ev	0.19912385503783353
PM7_Chemical_Potential_ev	-8.708
PM7_Electronigativity_ev	8.708
PM7_Back_Donation_Energy_ev	-1.2555
PM7_Electrophilicity_ev	7.549707686180804
OPENEYE_Name	methyl-[(2~{S},3~{R},4~{R},5~{R})-2,3,4,5,6-pentahydroxyhexyl]ammonium
SMILES	C[NH2+]CC(C(C(C(CO)O)O)O)O
Canonical_SMILES	C[NH2+]C[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O
InChI	1/C7H17NO5/c1-8-2-4(10)6(12)7(13)5(11)3-9/h4-13H,2-3H2,1H3/p+1/fC7H18NO5/h8H/q+1
InChI_3D	1S/C7H17NO5/c1-8-2-4(10)6(12)7(13)5(11)3-9/h4-13H,2-3H2,1H3/p+1/t4-,5+,6+,7+/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13/F:m/rA:31cCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4;s5s6;s1s2;s3;s4;s5;s6;s7;s1;s1;s1;s2;s2;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s8;/rC:;0,2,0;0,7,0;0,3,0;0,6,0;0,4,0;0,5,0;0,1,0;0,8,0;-1,3,0;1,6,0;1,4,0;-1,5,0;.5,0,0;0,-.5,0;-.5,0,0;.5,2,0;-.5,2,0;-.5,7,0;.5,7,0;.5,3,0;-.5,6,0;-.5,4,0;.5,5,0;-.5,1,0;-.433,8.25,0;-1.25,2.567,0;1.25,6.433,0;1.25,3.567,0;-1.25,5.433,0;.5,1,0;
Duplicates	DB09415_p7;DB13732_m1_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09415_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09415_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09415_p7.sdf