CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7268_t0 (3263)

Formula C₈H₁₇NO₅

MW 207.23

InChIKey CTNBESGEKMCKRZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 30

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 6

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.2

logP -2.487

PSA 113.51

MR 50.064

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -214.16387

PM7_Total_Energy_ev -2874.59567

PM7_Electronic_Energy_ev -16483.97795

PM7_Dipole_Debye 2.1919

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.583

PM7_LUMO_Energy_ev 0.13

PM7_COSMO_Area_square_ang 244.21

PM7_COSMO_Volue_cubic_ang 252.97

PM7_Electron_Affinity_ev -0.13

PM7_Ionization_Energy_ev 10.583

PM7_Energy_Gap_ev 10.713

PM7_Global_Hardness_ev 5.3565

PM7_Global_Softness_ev 0.18668906935498927

PM7_Chemical_Potential_ev -5.2265

PM7_Electronigativity_ev 5.2265

PM7_Back_Donation_Energy_ev -1.339125

PM7_Electrophilicity_ev 2.5498275226360496

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

SMILES C(=NCC)C(C(C(C(CO)O)O)O)O

Canonical_SMILES CC/N=C/[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O

InChI 1/C8H17NO5/c1-2-9-3-5(11)7(13)8(14)6(12)4-10/h3,5-8,10-14H,2,4H2,1H3

InChI_3D 1S/C8H17NO5/c1-2-9-3-5(11)7(13)8(14)6(12)4-10/h3,5-8,10-14H,2,4H2,1H3/b9-3+/t5-,6+,7+,8+/m0/s1

AuxInfo 1/0/N:2,3,1,4,5,6,7,8,9,10,11,12,13,14/rA:31cCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHH/rB:;s2;;s1;s4;s5;s6s7;w1s3;s4;s5;s6;s7;s8;s1;s2;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s10;s11;s12;s13;s14;/rC:;.5,2.5981,0;0,1.7321,0;-2.5,-4.3301,0;-.5,-.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;-.5,.866,0;-3,-5.1962,0;.366,-1.366,0;-2.866,-2.9641,0;-1.866,-1.2321,0;-.634,-3.0981,0;.5,0,0;.067,2.8481,0;.933,2.3481,0;.75,3.0311,0;.433,1.4821,0;-.433,1.9821,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-.933,-.616,0;-1.567,-3.7141,0;-.567,-1.9821,0;-1.933,-2.3481,0;-2.75,-5.6292,0;.799,-1.116,0;-3.299,-3.2141,0;-1.866,-.7321,0;-.634,-3.5981,0;

Duplicates ChEBI7268_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7268_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7268_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7268_t0.sdf

Formula	C₈H₁₇NO₅
MW	207.23
InChIKey	CTNBESGEKMCKRZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	30
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	6
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.2
logP	-2.487
PSA	113.51
MR	50.064
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-214.16387
PM7_Total_Energy_ev	-2874.59567
PM7_Electronic_Energy_ev	-16483.97795
PM7_Dipole_Debye	2.1919
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.583
PM7_LUMO_Energy_ev	0.13
PM7_COSMO_Area_square_ang	244.21
PM7_COSMO_Volue_cubic_ang	252.97
PM7_Electron_Affinity_ev	-0.13
PM7_Ionization_Energy_ev	10.583
PM7_Energy_Gap_ev	10.713
PM7_Global_Hardness_ev	5.3565
PM7_Global_Softness_ev	0.18668906935498927
PM7_Chemical_Potential_ev	-5.2265
PM7_Electronigativity_ev	5.2265
PM7_Back_Donation_Energy_ev	-1.339125
PM7_Electrophilicity_ev	2.5498275226360496
OPENEYE_Name	(2~{R},3~{R},4~{R},5~{S},6~{E})-6-ethyliminohexane-1,2,3,4,5-pentol
SMILES	C(=NCC)C(C(C(C(CO)O)O)O)O
Canonical_SMILES	CC/N=C/[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O
InChI	1/C8H17NO5/c1-2-9-3-5(11)7(13)8(14)6(12)4-10/h3,5-8,10-14H,2,4H2,1H3
InChI_3D	1S/C8H17NO5/c1-2-9-3-5(11)7(13)8(14)6(12)4-10/h3,5-8,10-14H,2,4H2,1H3/b9-3+/t5-,6+,7+,8+/m0/s1
AuxInfo	1/0/N:2,3,1,4,5,6,7,8,9,10,11,12,13,14/rA:31cCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHH/rB:;s2;;s1;s4;s5;s6s7;w1s3;s4;s5;s6;s7;s8;s1;s2;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s10;s11;s12;s13;s14;/rC:;.5,2.5981,0;0,1.7321,0;-2.5,-4.3301,0;-.5,-.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;-.5,.866,0;-3,-5.1962,0;.366,-1.366,0;-2.866,-2.9641,0;-1.866,-1.2321,0;-.634,-3.0981,0;.5,0,0;.067,2.8481,0;.933,2.3481,0;.75,3.0311,0;.433,1.4821,0;-.433,1.9821,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-.933,-.616,0;-1.567,-3.7141,0;-.567,-1.9821,0;-1.933,-2.3481,0;-2.75,-5.6292,0;.799,-1.116,0;-3.299,-3.2141,0;-1.866,-.7321,0;-.634,-3.5981,0;
Duplicates	ChEBI7268_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7268_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7268_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7268_t0.sdf