CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189331_s0_p0 (103577)

Formula C₁₃H₂₉NO₅

MW 279.38

InChIKey QRUSGPITLBJESN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 19

Number_Rings 0

Number_Bonds 47

Rotat_Bonds 17

Unbranched_Chain 9

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 0.05

logP -0.6268

PSA 113.18

MR 73.2157

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -257.2457

PM7_Total_Energy_ev -3651.82223

PM7_Electronic_Energy_ev -24680.75956

PM7_Dipole_Debye 3.88719

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.018

PM7_LUMO_Energy_ev 1.803

PM7_COSMO_Area_square_ang 342.41

PM7_COSMO_Volue_cubic_ang 366.8

PM7_Electron_Affinity_ev -1.803

PM7_Ionization_Energy_ev 9.018

PM7_Energy_Gap_ev 10.821

PM7_Global_Hardness_ev 5.4105

PM7_Global_Softness_ev 0.1848258016819148

PM7_Chemical_Potential_ev -3.6075

PM7_Electronigativity_ev 3.6075

PM7_Back_Donation_Energy_ev -1.352625

PM7_Electrophilicity_ev 1.2026666897698919

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

SMILES CCCCCCCNCC(C(C(C(CO)O)O)O)O

Canonical_SMILES CCCCCCCNC[C@@H]([C@@H]([C@H]([C@H](CO)O)O)O)O

InChI 1/C13H29NO5/c1-2-3-4-5-6-7-14-8-10(16)12(18)13(19)11(17)9-15/h10-19H,2-9H2,1H3

InChI_3D 1S/C13H29NO5/c1-2-3-4-5-6-7-14-8-10(16)12(18)13(19)11(17)9-15/h10-19H,2-9H2,1H3/t10-,11-,12-,13-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19/rA:48cCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;;;s8;s9;s10;s11s12;s7s8;s9;s10;s11;s12;s13;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;0,1,0;0,2,0;0,3,0;0,4,0;0,5,0;0,6,0;-.866,7.5,0;-5.1961,10,0;-1.732,8,0;-4.3301,9.5,0;-2.5981,8.5,0;-3.4641,9,0;0,7,0;-6.0622,10.5,0;-2.232,7.134,0;-3.8301,10.366,0;-2.0981,9.366,0;-3.9641,8.134,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;-.5,3,0;.5,3,0;-.5,4,0;.5,4,0;-.5,5,0;.5,5,0;-.5,6,0;.5,6,0;-.616,7.933,0;-1.116,7.067,0;-5.4461,9.567,0;-4.9461,10.433,0;-1.482,8.433,0;-4.5801,9.067,0;-2.8481,8.067,0;-3.2141,9.433,0;.433,7.25,0;-6.4952,10.25,0;-1.982,6.701,0;-4.0801,10.799,0;-1.5981,9.366,0;-4.4641,8.134,0;

Duplicates ChEBI189331_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189331_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189331_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189331_s0_p0.sdf

Formula	C₁₃H₂₉NO₅
MW	279.38
InChIKey	QRUSGPITLBJESN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	19
Number_Rings	0
Number_Bonds	47
Rotat_Bonds	17
Unbranched_Chain	9
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	0.05
logP	-0.6268
PSA	113.18
MR	73.2157
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-257.2457
PM7_Total_Energy_ev	-3651.82223
PM7_Electronic_Energy_ev	-24680.75956
PM7_Dipole_Debye	3.88719
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.018
PM7_LUMO_Energy_ev	1.803
PM7_COSMO_Area_square_ang	342.41
PM7_COSMO_Volue_cubic_ang	366.8
PM7_Electron_Affinity_ev	-1.803
PM7_Ionization_Energy_ev	9.018
PM7_Energy_Gap_ev	10.821
PM7_Global_Hardness_ev	5.4105
PM7_Global_Softness_ev	0.1848258016819148
PM7_Chemical_Potential_ev	-3.6075
PM7_Electronigativity_ev	3.6075
PM7_Back_Donation_Energy_ev	-1.352625
PM7_Electrophilicity_ev	1.2026666897698919
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{S})-6-(heptylamino)hexane-1,2,3,4,5-pentol
SMILES	CCCCCCCNCC(C(C(C(CO)O)O)O)O
Canonical_SMILES	CCCCCCCNC[C@@H]([C@@H]([C@H]([C@H](CO)O)O)O)O
InChI	1/C13H29NO5/c1-2-3-4-5-6-7-14-8-10(16)12(18)13(19)11(17)9-15/h10-19H,2-9H2,1H3
InChI_3D	1S/C13H29NO5/c1-2-3-4-5-6-7-14-8-10(16)12(18)13(19)11(17)9-15/h10-19H,2-9H2,1H3/t10-,11-,12-,13-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19/rA:48cCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;;;s8;s9;s10;s11s12;s7s8;s9;s10;s11;s12;s13;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;0,1,0;0,2,0;0,3,0;0,4,0;0,5,0;0,6,0;-.866,7.5,0;-5.1961,10,0;-1.732,8,0;-4.3301,9.5,0;-2.5981,8.5,0;-3.4641,9,0;0,7,0;-6.0622,10.5,0;-2.232,7.134,0;-3.8301,10.366,0;-2.0981,9.366,0;-3.9641,8.134,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;-.5,3,0;.5,3,0;-.5,4,0;.5,4,0;-.5,5,0;.5,5,0;-.5,6,0;.5,6,0;-.616,7.933,0;-1.116,7.067,0;-5.4461,9.567,0;-4.9461,10.433,0;-1.482,8.433,0;-4.5801,9.067,0;-2.8481,8.067,0;-3.2141,9.433,0;.433,7.25,0;-6.4952,10.25,0;-1.982,6.701,0;-4.0801,10.799,0;-1.5981,9.366,0;-4.4641,8.134,0;
Duplicates	ChEBI189331_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189331_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189331_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189331_s0_p0.sdf