CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189355_s0_p0 (103598)

Formula C₁₄H₃₁NO₄

MW 277.4

InChIKey BIKKFTDEDRZNBL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 19

Number_Rings 0

Number_Bonds 49

Rotat_Bonds 17

Unbranched_Chain 11

Chiral_Centers 3

ONatoms 5

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.68

logP 0.7925

PSA 92.95

MR 76.8609

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -222.94132

PM7_Total_Energy_ev -3506.5859

PM7_Electronic_Energy_ev -24113.75542

PM7_Dipole_Debye 3.36577

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.624

PM7_LUMO_Energy_ev 1.971

PM7_COSMO_Area_square_ang 359.6

PM7_COSMO_Volue_cubic_ang 378.77

PM7_Electron_Affinity_ev -1.971

PM7_Ionization_Energy_ev 9.624

PM7_Energy_Gap_ev 11.595

PM7_Global_Hardness_ev 5.7975

PM7_Global_Softness_ev 0.172488141440276

PM7_Chemical_Potential_ev -3.8265

PM7_Electronigativity_ev 3.8265

PM7_Back_Donation_Energy_ev -1.449375

PM7_Electrophilicity_ev 1.2627945019404916

OPENEYE_Name (2~{S},3~{R},4~{R})-5-(nonylamino)pentane-1,2,3,4-tetrol

SMILES CCCCCCCCCNCC(C(C(CO)O)O)O

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

InChI 1/C14H31NO4/c1-2-3-4-5-6-7-8-9-15-10-12(17)14(19)13(18)11-16/h12-19H,2-11H2,1H3

InChI_3D 1S/C14H31NO4/c1-2-3-4-5-6-7-8-9-15-10-12(17)14(19)13(18)11-16/h12-19H,2-11H2,1H3/t12-,13+,14-/m1/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:50cCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;s8;;;s10;s11;s12s13;s9s10;s11;s12;s13;s14;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;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;0,7,0;0,8,0;-.866,9.5,0;-4.3301,11.5,0;-1.732,10,0;-3.4641,11,0;-2.5981,10.5,0;0,9,0;-5.1961,12,0;-2.232,9.134,0;-3.9641,10.134,0;-2.0981,11.366,0;.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;-.5,7,0;.5,7,0;-.5,8,0;.5,8,0;-.616,9.933,0;-1.116,9.067,0;-4.0801,11.933,0;-4.5801,11.067,0;-1.482,10.433,0;-3.2141,11.433,0;-2.8481,10.067,0;.433,9.25,0;-5.1961,12.5,0;-1.982,8.701,0;-4.4641,10.134,0;-1.5981,11.366,0;

Duplicates ChEBI189355_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189355_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189355_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189355_s0_p0.sdf

Formula	C₁₄H₃₁NO₄
MW	277.4
InChIKey	BIKKFTDEDRZNBL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	19
Number_Rings	0
Number_Bonds	49
Rotat_Bonds	17
Unbranched_Chain	11
Chiral_Centers	3
ONatoms	5
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.68
logP	0.7925
PSA	92.95
MR	76.8609
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-222.94132
PM7_Total_Energy_ev	-3506.5859
PM7_Electronic_Energy_ev	-24113.75542
PM7_Dipole_Debye	3.36577
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.624
PM7_LUMO_Energy_ev	1.971
PM7_COSMO_Area_square_ang	359.6
PM7_COSMO_Volue_cubic_ang	378.77
PM7_Electron_Affinity_ev	-1.971
PM7_Ionization_Energy_ev	9.624
PM7_Energy_Gap_ev	11.595
PM7_Global_Hardness_ev	5.7975
PM7_Global_Softness_ev	0.172488141440276
PM7_Chemical_Potential_ev	-3.8265
PM7_Electronigativity_ev	3.8265
PM7_Back_Donation_Energy_ev	-1.449375
PM7_Electrophilicity_ev	1.2627945019404916
OPENEYE_Name	(2~{S},3~{R},4~{R})-5-(nonylamino)pentane-1,2,3,4-tetrol
SMILES	CCCCCCCCCNCC(C(C(CO)O)O)O
Canonical_SMILES	CCCCCCCCCNC[C@H]([C@H]([C@H](CO)O)O)O
InChI	1/C14H31NO4/c1-2-3-4-5-6-7-8-9-15-10-12(17)14(19)13(18)11-16/h12-19H,2-11H2,1H3
InChI_3D	1S/C14H31NO4/c1-2-3-4-5-6-7-8-9-15-10-12(17)14(19)13(18)11-16/h12-19H,2-11H2,1H3/t12-,13+,14-/m1/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:50cCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;s8;;;s10;s11;s12s13;s9s10;s11;s12;s13;s14;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;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;0,7,0;0,8,0;-.866,9.5,0;-4.3301,11.5,0;-1.732,10,0;-3.4641,11,0;-2.5981,10.5,0;0,9,0;-5.1961,12,0;-2.232,9.134,0;-3.9641,10.134,0;-2.0981,11.366,0;.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;-.5,7,0;.5,7,0;-.5,8,0;.5,8,0;-.616,9.933,0;-1.116,9.067,0;-4.0801,11.933,0;-4.5801,11.067,0;-1.482,10.433,0;-3.2141,11.433,0;-2.8481,10.067,0;.433,9.25,0;-5.1961,12.5,0;-1.982,8.701,0;-4.4641,10.134,0;-1.5981,11.366,0;
Duplicates	ChEBI189355_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189355_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189355_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189355_s0_p0.sdf