CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31262_m1_s0_p7 (9253)

Formula C₁₀H₁₆N₃O₅

MW 258.25

InChIKey BNQDCRGUHNALGH-AEKWQKSZNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 34

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 8

HB_Donor 7

HB_Acceptor 5

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP -1.84

logP -1.6912

PSA 149.69

MR 62.8283

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.00816

PM7_Total_Energy_ev -3471.78582

PM7_Electronic_Energy_ev -21417.47565

PM7_Dipole_Debye 22.23943

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.101

PM7_LUMO_Energy_ev -4.299

PM7_COSMO_Area_square_ang 276.52

PM7_COSMO_Volue_cubic_ang 295.8

PM7_Electron_Affinity_ev 4.299

PM7_Ionization_Energy_ev 11.101

PM7_Energy_Gap_ev 6.802

PM7_Global_Hardness_ev 3.401

PM7_Global_Softness_ev 0.2940311673037342

PM7_Chemical_Potential_ev -7.7

PM7_Electronigativity_ev 7.7

PM7_Back_Donation_Energy_ev -0.85025

PM7_Electrophilicity_ev 8.7165539547192

OPENEYE_Name [(1~{R})-1-(hydroxymethyl)-2-oxo-2-[2-[(2,3,4-trihydroxyphenyl)methyl]hydrazino]ethyl]ammonium

SMILES c1cc(c(c(c1CNNC(=O)C(CO)[NH3+])O)O)O

Canonical_SMILES OC[C@H](C(=O)NNCc1ccc(c(c1O)O)O)[NH3+]

InChI 1/C10H15N3O5/c11-6(4-14)10(18)13-12-3-5-1-2-7(15)9(17)8(5)16/h1-2,6,12,14-17H,3-4,11H2,(H,13,18)/p+1/fC10H16N3O5/h11,13H/q+1

InChI_3D 1S/C10H15N3O5/c11-6(4-14)10(18)13-12-3-5-1-2-7(15)9(17)8(5)16/h1-2,6,12,14-17H,3-4,11H2,(H,13,18)/p+1/t6-/m1/s1

AuxInfo 1/1/N:1,2,8,9,3,10,4,5,6,7,11,13,12,18,15,16,17,14/F:m/rA:34cCCCCCCCCCCN+NNOOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s3;;s7s9;s10;s7;s8s12;d7;s4;s5;s6;s9;s1;s2;s8;s8;s9;s9;s10;s11;s11;s12;s13;s15;s16;s17;s18;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.4619,-2.0063,0;1.7328,-.0038,0;4.4605,-3.0077,0;3.4605,-3.0063,0;2.4605,-3.0048,0;2.5966,-1.505,0;2.5981,-.505,0;4.3287,-1.5075,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;5.4605,-3.0092,0;0,-.5,0;-1.3001,.2469,0;1.9834,.4289,0;1.4822,-.4364,0;4.4612,-2.5077,0;4.4598,-3.5077,0;3.4598,-3.5063,0;2.4598,-3.5048,0;2.4612,-2.5048,0;2.1633,-1.7544,0;3.0315,-.2556,0;-2.1673,1.7489,0;1.7365,2.5001,0;-.433,3.2604,0;5.7111,-2.5765,0;1.9605,-3.0041,0;

Duplicates ChEBI31262_m1_s0_p7;ChEBI64187_s0_p7;ChEBI64190_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31262_m1_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31262_m1_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31262_m1_s0_p7.sdf

Formula	C₁₀H₁₆N₃O₅
MW	258.25
InChIKey	BNQDCRGUHNALGH-AEKWQKSZNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	34
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	8
HB_Donor	7
HB_Acceptor	5
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	-1.84
logP	-1.6912
PSA	149.69
MR	62.8283
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.00816
PM7_Total_Energy_ev	-3471.78582
PM7_Electronic_Energy_ev	-21417.47565
PM7_Dipole_Debye	22.23943
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.101
PM7_LUMO_Energy_ev	-4.299
PM7_COSMO_Area_square_ang	276.52
PM7_COSMO_Volue_cubic_ang	295.8
PM7_Electron_Affinity_ev	4.299
PM7_Ionization_Energy_ev	11.101
PM7_Energy_Gap_ev	6.802
PM7_Global_Hardness_ev	3.401
PM7_Global_Softness_ev	0.2940311673037342
PM7_Chemical_Potential_ev	-7.7
PM7_Electronigativity_ev	7.7
PM7_Back_Donation_Energy_ev	-0.85025
PM7_Electrophilicity_ev	8.7165539547192
OPENEYE_Name	[(1~{R})-1-(hydroxymethyl)-2-oxo-2-[2-[(2,3,4-trihydroxyphenyl)methyl]hydrazino]ethyl]ammonium
SMILES	c1cc(c(c(c1CNNC(=O)C(CO)[NH3+])O)O)O
Canonical_SMILES	OC[C@H](C(=O)NNCc1ccc(c(c1O)O)O)[NH3+]
InChI	1/C10H15N3O5/c11-6(4-14)10(18)13-12-3-5-1-2-7(15)9(17)8(5)16/h1-2,6,12,14-17H,3-4,11H2,(H,13,18)/p+1/fC10H16N3O5/h11,13H/q+1
InChI_3D	1S/C10H15N3O5/c11-6(4-14)10(18)13-12-3-5-1-2-7(15)9(17)8(5)16/h1-2,6,12,14-17H,3-4,11H2,(H,13,18)/p+1/t6-/m1/s1
AuxInfo	1/1/N:1,2,8,9,3,10,4,5,6,7,11,13,12,18,15,16,17,14/F:m/rA:34cCCCCCCCCCCN+NNOOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s3;;s7s9;s10;s7;s8s12;d7;s4;s5;s6;s9;s1;s2;s8;s8;s9;s9;s10;s11;s11;s12;s13;s15;s16;s17;s18;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.4619,-2.0063,0;1.7328,-.0038,0;4.4605,-3.0077,0;3.4605,-3.0063,0;2.4605,-3.0048,0;2.5966,-1.505,0;2.5981,-.505,0;4.3287,-1.5075,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;5.4605,-3.0092,0;0,-.5,0;-1.3001,.2469,0;1.9834,.4289,0;1.4822,-.4364,0;4.4612,-2.5077,0;4.4598,-3.5077,0;3.4598,-3.5063,0;2.4598,-3.5048,0;2.4612,-2.5048,0;2.1633,-1.7544,0;3.0315,-.2556,0;-2.1673,1.7489,0;1.7365,2.5001,0;-.433,3.2604,0;5.7111,-2.5765,0;1.9605,-3.0041,0;
Duplicates	ChEBI31262_m1_s0_p7;ChEBI64187_s0_p7;ChEBI64190_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31262_m1_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31262_m1_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31262_m1_s0_p7.sdf