CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09415_p0 (8992)

Formula C₇H₁₇NO₅

MW 195.22

InChIKey MBBZMMPHUWSWHV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 6

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP -2.82

logP -2.9674

PSA 113.18

MR 44.3737

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -229.77812

PM7_Total_Energy_ev -2752.15712

PM7_Electronic_Energy_ev -15765.65468

PM7_Dipole_Debye 3.64413

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.522

PM7_LUMO_Energy_ev 1.846

PM7_COSMO_Area_square_ang 222.17

PM7_COSMO_Volue_cubic_ang 239.76

PM7_Electron_Affinity_ev -1.846

PM7_Ionization_Energy_ev 9.522

PM7_Energy_Gap_ev 11.368

PM7_Global_Hardness_ev 5.684

PM7_Global_Softness_ev 0.17593244194229415

PM7_Chemical_Potential_ev -3.838

PM7_Electronigativity_ev 3.838

PM7_Back_Donation_Energy_ev -1.421

PM7_Electrophilicity_ev 1.2957638986629134

OPENEYE_Name (2~{R},3~{R},4~{R},5~{S})-6-(methylamino)hexane-1,2,3,4,5-pentol

SMILES CNCC(C(C(C(CO)O)O)O)O

Canonical_SMILES CNC[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

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

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13/rA:30cCCCCCCCNOOOOOHHHHHHHHHHHHHHHHH/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;/rC:;-.866,1.5,0;-5.1962,4,0;-1.7321,2,0;-4.3301,3.5,0;-2.5981,2.5,0;-3.4641,3,0;0,1,0;-6.0622,4.5,0;-2.2321,1.134,0;-3.8301,4.366,0;-2.0981,3.366,0;-3.9641,2.134,0;.5,0,0;0,-.5,0;-.5,0,0;-.616,1.933,0;-1.116,1.067,0;-5.4462,3.567,0;-4.9462,4.433,0;-1.4821,2.433,0;-4.5801,3.067,0;-2.8481,2.067,0;-3.2141,3.433,0;.433,1.25,0;-6.4952,4.25,0;-1.9821,.701,0;-4.0801,4.799,0;-1.5981,3.366,0;-4.4641,2.134,0;

Duplicates DB09415_p0;DB13732_m1_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09415_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09415_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09415_p0.sdf

Formula	C₇H₁₇NO₅
MW	195.22
InChIKey	MBBZMMPHUWSWHV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	6
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	-2.82
logP	-2.9674
PSA	113.18
MR	44.3737
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-229.77812
PM7_Total_Energy_ev	-2752.15712
PM7_Electronic_Energy_ev	-15765.65468
PM7_Dipole_Debye	3.64413
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.522
PM7_LUMO_Energy_ev	1.846
PM7_COSMO_Area_square_ang	222.17
PM7_COSMO_Volue_cubic_ang	239.76
PM7_Electron_Affinity_ev	-1.846
PM7_Ionization_Energy_ev	9.522
PM7_Energy_Gap_ev	11.368
PM7_Global_Hardness_ev	5.684
PM7_Global_Softness_ev	0.17593244194229415
PM7_Chemical_Potential_ev	-3.838
PM7_Electronigativity_ev	3.838
PM7_Back_Donation_Energy_ev	-1.421
PM7_Electrophilicity_ev	1.2957638986629134
OPENEYE_Name	(2~{R},3~{R},4~{R},5~{S})-6-(methylamino)hexane-1,2,3,4,5-pentol
SMILES	CNCC(C(C(C(CO)O)O)O)O
Canonical_SMILES	CNC[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
InChI_3D	1S/C7H17NO5/c1-8-2-4(10)6(12)7(13)5(11)3-9/h4-13H,2-3H2,1H3/t4-,5+,6+,7+/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13/rA:30cCCCCCCCNOOOOOHHHHHHHHHHHHHHHHH/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;/rC:;-.866,1.5,0;-5.1962,4,0;-1.7321,2,0;-4.3301,3.5,0;-2.5981,2.5,0;-3.4641,3,0;0,1,0;-6.0622,4.5,0;-2.2321,1.134,0;-3.8301,4.366,0;-2.0981,3.366,0;-3.9641,2.134,0;.5,0,0;0,-.5,0;-.5,0,0;-.616,1.933,0;-1.116,1.067,0;-5.4462,3.567,0;-4.9462,4.433,0;-1.4821,2.433,0;-4.5801,3.067,0;-2.8481,2.067,0;-3.2141,3.433,0;.433,1.25,0;-6.4952,4.25,0;-1.9821,.701,0;-4.0801,4.799,0;-1.5981,3.366,0;-4.4641,2.134,0;
Duplicates	DB09415_p0;DB13732_m1_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09415_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09415_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09415_p0.sdf