CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183484_s0_p0 (98297)

Formula C₁₁H₁₇N₃O₅

MW 271.27

InChIKey UISCZCOBXZDXOU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 19

Number_Rings 0

Number_Bonds 35

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 8

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.98

logP -2.71484

PSA 151.97

MR 62.72

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -151.60813

PM7_Total_Energy_ev -3614.25301

PM7_Electronic_Energy_ev -23052.26811

PM7_Dipole_Debye 7.44502

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.605

PM7_LUMO_Energy_ev -0.952

PM7_COSMO_Area_square_ang 302.08

PM7_COSMO_Volue_cubic_ang 330.52

PM7_Electron_Affinity_ev 0.952

PM7_Ionization_Energy_ev 9.605

PM7_Energy_Gap_ev 8.653

PM7_Global_Hardness_ev 4.3265

PM7_Global_Softness_ev 0.23113371085172774

PM7_Chemical_Potential_ev -5.2785

PM7_Electronigativity_ev 5.2785

PM7_Back_Donation_Energy_ev -1.081625

PM7_Electrophilicity_ev 3.219988703339882

OPENEYE_Name 2-[[methyl-[(2~{S},3~{R},4~{S},5~{S})-2,3,4,5,6-pentahydroxyhexyl]amino]methylene]propanedinitrile

SMILES C(#N)C(=CN(C)CC(C(C(C(CO)O)O)O)O)C#N

Canonical_SMILES OC[C@@H]([C@@H]([C@@H]([C@H](CN(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

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/t8-,9-,10+,11-/m0/s1

AuxInfo 1/0/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)/rA:36cCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHH/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;/rC:;1.5,.866,0;1.5,-.866,0;1,0,0;1.5,-2.5981,0;0,-1.7321,0;-5,-1.7321,0;-1,-1.7321,0;-4,-1.7321,0;-2,-1.7321,0;-3,-1.7321,0;-1,0,0;2,1.7321,0;1,-1.7321,0;-6,-1.7321,0;-1,-2.7321,0;-4,-.7321,0;-2,-.7321,0;-3,-2.7321,0;2,-.866,0;1.933,-2.3481,0;1.067,-2.8481,0;1.75,-3.0311,0;0,-1.2321,0;0,-2.2321,0;-5,-2.2321,0;-5,-1.2321,0;-1,-1.2321,0;-4,-2.2321,0;-2,-2.2321,0;-3,-1.2321,0;-6.25,-2.1651,0;-.567,-2.9821,0;-4.433,-.4821,0;-2.433,-.4821,0;-3.433,-2.9821,0;

Duplicates ChEBI183484_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183484_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183484_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183484_s0_p0.sdf

Formula	C₁₁H₁₇N₃O₅
MW	271.27
InChIKey	UISCZCOBXZDXOU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	19
Number_Rings	0
Number_Bonds	35
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	8
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.98
logP	-2.71484
PSA	151.97
MR	62.72
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-151.60813
PM7_Total_Energy_ev	-3614.25301
PM7_Electronic_Energy_ev	-23052.26811
PM7_Dipole_Debye	7.44502
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.605
PM7_LUMO_Energy_ev	-0.952
PM7_COSMO_Area_square_ang	302.08
PM7_COSMO_Volue_cubic_ang	330.52
PM7_Electron_Affinity_ev	0.952
PM7_Ionization_Energy_ev	9.605
PM7_Energy_Gap_ev	8.653
PM7_Global_Hardness_ev	4.3265
PM7_Global_Softness_ev	0.23113371085172774
PM7_Chemical_Potential_ev	-5.2785
PM7_Electronigativity_ev	5.2785
PM7_Back_Donation_Energy_ev	-1.081625
PM7_Electrophilicity_ev	3.219988703339882
OPENEYE_Name	2-[[methyl-[(2~{S},3~{R},4~{S},5~{S})-2,3,4,5,6-pentahydroxyhexyl]amino]methylene]propanedinitrile
SMILES	C(#N)C(=CN(C)CC(C(C(C(CO)O)O)O)O)C#N
Canonical_SMILES	OC[C@@H]([C@@H]([C@@H]([C@H](CN(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
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/t8-,9-,10+,11-/m0/s1
AuxInfo	1/0/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)/rA:36cCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHH/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;/rC:;1.5,.866,0;1.5,-.866,0;1,0,0;1.5,-2.5981,0;0,-1.7321,0;-5,-1.7321,0;-1,-1.7321,0;-4,-1.7321,0;-2,-1.7321,0;-3,-1.7321,0;-1,0,0;2,1.7321,0;1,-1.7321,0;-6,-1.7321,0;-1,-2.7321,0;-4,-.7321,0;-2,-.7321,0;-3,-2.7321,0;2,-.866,0;1.933,-2.3481,0;1.067,-2.8481,0;1.75,-3.0311,0;0,-1.2321,0;0,-2.2321,0;-5,-2.2321,0;-5,-1.2321,0;-1,-1.2321,0;-4,-2.2321,0;-2,-2.2321,0;-3,-1.2321,0;-6.25,-2.1651,0;-.567,-2.9821,0;-4.433,-.4821,0;-2.433,-.4821,0;-3.433,-2.9821,0;
Duplicates	ChEBI183484_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183484_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183484_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183484_s0_p0.sdf