CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183484_s0_p7 (98298)

Formula C₁₁H₁₈N₃O₅

MW 272.28

InChIKey UISCZCOBXZDXOU-NJZFYPHRNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 19

Number_Rings 0

Number_Bonds 36

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 8

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP -2.98

logP -4.13194

PSA 153.17

MR 63.9777

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.03819

PM7_Total_Energy_ev -3620.08909

PM7_Electronic_Energy_ev -23727.92701

PM7_Dipole_Debye 8.14826

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.46

PM7_LUMO_Energy_ev -6.035

PM7_COSMO_Area_square_ang 303.92

PM7_COSMO_Volue_cubic_ang 332.25

PM7_Electron_Affinity_ev 6.035

PM7_Ionization_Energy_ev 13.46

PM7_Energy_Gap_ev 7.425

PM7_Global_Hardness_ev 3.7125

PM7_Global_Softness_ev 0.26936026936026936

PM7_Chemical_Potential_ev -9.7475

PM7_Electronigativity_ev 9.7475

PM7_Back_Donation_Energy_ev -0.928125

PM7_Electrophilicity_ev 12.796465488215489

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

SMILES C(#N)C(=C[NH+](C)CC(C(C(C(CO)O)O)O)O)C#N

Canonical_SMILES OC[C@@H]([C@@H]([C@@H]([C@H](C[NH+](C=C(C#N)C#N)C)O)O)O)O

InChI 1/C11H17N3O5/c1-14(4-7(2-12)3-13)5-8(16)10(18)11(19)9(17)6-15/h4,8-11,15-19H,5-6H2,1H3/p+1/fC11H18N3O5/h14H/q+1

InChI_3D 1S/C11H17N3O5/c1-14(4-7(2-12)3-13)5-8(16)10(18)11(19)9(17)6-15/h4,8-11,15-19H,5-6H2,1H3/p+1/t8-,9-,10+,11-/m0/s1

AuxInfo 1/1/N:5,1,2,3,6,7,4,8,9,10,11,12,13,14,15,16,17,18,19/E:(2,3)(12,13)/F:m/E:m/rA:37cCCCCCCCCCCCNNN+OOOOOHHHHHHHHHHHHHHHHHH/rB:;;s1s2d3;;;;s6;s7;s8;s9s10;t1;t2;s3s5s6;s7;s8;s9;s10;s11;s3;s5;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s15;s16;s17;s18;s19;s14;/rC:;1.5,.866,0;1.5,-.866,0;1,0,0;2.5,-1.866,0;3.5,-.866,0;8.5,-.866,0;4.5,-.866,0;7.5,-.866,0;5.5,-.866,0;6.5,-.866,0;-1,0,0;2,1.7321,0;2.5,-.866,0;9.5,-.866,0;4.5,.134,0;7.5,-1.866,0;5.5,-1.866,0;6.5,.134,0;1.25,-1.299,0;3,-1.866,0;2,-1.866,0;2.5,-2.366,0;3.5,-1.366,0;3.5,-.366,0;8.5,-.366,0;8.5,-1.366,0;4.5,-1.366,0;7.5,-.366,0;5.5,-.366,0;6.5,-1.366,0;9.75,-.433,0;4.067,.384,0;7.933,-2.116,0;5.067,-2.116,0;6.933,.384,0;2.5,-.366,0;

Duplicates ChEBI183484_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183484_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183484_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183484_s0_p7.sdf

Formula	C₁₁H₁₈N₃O₅
MW	272.28
InChIKey	UISCZCOBXZDXOU-NJZFYPHRNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	19
Number_Rings	0
Number_Bonds	36
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	8
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	-2.98
logP	-4.13194
PSA	153.17
MR	63.9777
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.03819
PM7_Total_Energy_ev	-3620.08909
PM7_Electronic_Energy_ev	-23727.92701
PM7_Dipole_Debye	8.14826
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.46
PM7_LUMO_Energy_ev	-6.035
PM7_COSMO_Area_square_ang	303.92
PM7_COSMO_Volue_cubic_ang	332.25
PM7_Electron_Affinity_ev	6.035
PM7_Ionization_Energy_ev	13.46
PM7_Energy_Gap_ev	7.425
PM7_Global_Hardness_ev	3.7125
PM7_Global_Softness_ev	0.26936026936026936
PM7_Chemical_Potential_ev	-9.7475
PM7_Electronigativity_ev	9.7475
PM7_Back_Donation_Energy_ev	-0.928125
PM7_Electrophilicity_ev	12.796465488215489
OPENEYE_Name	(~{S})-2,2-dicyanovinyl-methyl-[(2~{S},3~{R},4~{S},5~{S})-2,3,4,5,6-pentahydroxyhexyl]ammonium
SMILES	C(#N)C(=C[NH+](C)CC(C(C(C(CO)O)O)O)O)C#N
Canonical_SMILES	OC[C@@H]([C@@H]([C@@H]([C@H](C[NH+](C=C(C#N)C#N)C)O)O)O)O
InChI	1/C11H17N3O5/c1-14(4-7(2-12)3-13)5-8(16)10(18)11(19)9(17)6-15/h4,8-11,15-19H,5-6H2,1H3/p+1/fC11H18N3O5/h14H/q+1
InChI_3D	1S/C11H17N3O5/c1-14(4-7(2-12)3-13)5-8(16)10(18)11(19)9(17)6-15/h4,8-11,15-19H,5-6H2,1H3/p+1/t8-,9-,10+,11-/m0/s1
AuxInfo	1/1/N:5,1,2,3,6,7,4,8,9,10,11,12,13,14,15,16,17,18,19/E:(2,3)(12,13)/F:m/E:m/rA:37cCCCCCCCCCCCNNN+OOOOOHHHHHHHHHHHHHHHHHH/rB:;;s1s2d3;;;;s6;s7;s8;s9s10;t1;t2;s3s5s6;s7;s8;s9;s10;s11;s3;s5;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s15;s16;s17;s18;s19;s14;/rC:;1.5,.866,0;1.5,-.866,0;1,0,0;2.5,-1.866,0;3.5,-.866,0;8.5,-.866,0;4.5,-.866,0;7.5,-.866,0;5.5,-.866,0;6.5,-.866,0;-1,0,0;2,1.7321,0;2.5,-.866,0;9.5,-.866,0;4.5,.134,0;7.5,-1.866,0;5.5,-1.866,0;6.5,.134,0;1.25,-1.299,0;3,-1.866,0;2,-1.866,0;2.5,-2.366,0;3.5,-1.366,0;3.5,-.366,0;8.5,-.366,0;8.5,-1.366,0;4.5,-1.366,0;7.5,-.366,0;5.5,-.366,0;6.5,-1.366,0;9.75,-.433,0;4.067,.384,0;7.933,-2.116,0;5.067,-2.116,0;6.933,.384,0;2.5,-.366,0;
Duplicates	ChEBI183484_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183484_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183484_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183484_s0_p7.sdf