CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15917_s0 (5270)

Formula C₁₂H₁₅NO₇

MW 285.25

InChIKey CRXJVFIHZPTDKA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 8

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -3.24

logP -2.3553

PSA 131.33

MR 64.6455

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -220.76456

PM7_Total_Energy_ev -3927.46742

PM7_Electronic_Energy_ev -26498.02171

PM7_Dipole_Debye 19.34307

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.47

PM7_LUMO_Energy_ev -1.79

PM7_COSMO_Area_square_ang 275.13

PM7_COSMO_Volue_cubic_ang 309.53

PM7_Electron_Affinity_ev 1.79

PM7_Ionization_Energy_ev 8.47

PM7_Energy_Gap_ev 6.68

PM7_Global_Hardness_ev 3.34

PM7_Global_Softness_ev 0.2994011976047904

PM7_Chemical_Potential_ev -5.13

PM7_Electronigativity_ev 5.13

PM7_Back_Donation_Energy_ev -0.835

PM7_Electrophilicity_ev 3.9396556886227545

OPENEYE_Name 1-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]pyridin-1-ium-3-carboxylate

SMILES c1cc(c[n+](c1)C2C(C(C(C(O2)CO)O)O)O)C(=O)[O-]

Canonical_SMILES OC[C@H]1O[C@H]([n+]2cccc(c2)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C12H15NO7/c14-5-7-8(15)9(16)10(17)11(20-7)13-3-1-2-6(4-13)12(18)19/h1-4,7-11,14-17H,5H2

InChI_3D 1S/C12H15NO7/c14-5-7-8(15)9(16)10(17)11(20-7)13-3-1-2-6(4-13)12(18)19/h1-4,7-11,14-17H,5H2/p+1/t7-,8-,9+,10-,11+/m1/s1

AuxInfo 1/0/N:1,2,3,4,12,5,10,8,7,9,11,6,13,20,18,17,19,14,15,16/E:(18,19)/CRV:13+1,18-1/rA:35cCCCCCCCCCCCCN+O-OOOOOOHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;s5;;s7;s7;s8;s9;s10;d3s4s11;s6;d6;s10s11;s7;s8;s9;s12;s1;s2;s3;s4;s7;s8;s9;s10;s11;s12;s12;s17;s18;s19;s20;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;.2945,4.7204,0;1.2805,4.5534,0;-.3475,3.9536,0;1.628,3.6102,0;0,3.0104,0;2.7634,2.2785,0;0,2.0104,0;2.5995,.495,0;1.7313,-1.0038,0;.9895,2.8339,0;-1.2236,5.5909,0;1.2702,6.3034,0;-1.8605,3.0741,0;3.4122,1.5176,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4632,5.191,0;1.7725,4.6427,0;-.6697,4.336,0;2.0595,3.8628,0;-.4922,2.9226,0;3.1439,2.6029,0;2.3829,1.9541,0;-1.2251,6.0908,0;1.7018,6.5559,0;-2.2942,3.3228,0;3.9039,1.6083,0;

Duplicates ChEBI15917_s0;ChEBI49125

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15917_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15917_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15917_s0.sdf

Formula	C₁₂H₁₅NO₇
MW	285.25
InChIKey	CRXJVFIHZPTDKA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	8
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-3.24
logP	-2.3553
PSA	131.33
MR	64.6455
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-220.76456
PM7_Total_Energy_ev	-3927.46742
PM7_Electronic_Energy_ev	-26498.02171
PM7_Dipole_Debye	19.34307
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.47
PM7_LUMO_Energy_ev	-1.79
PM7_COSMO_Area_square_ang	275.13
PM7_COSMO_Volue_cubic_ang	309.53
PM7_Electron_Affinity_ev	1.79
PM7_Ionization_Energy_ev	8.47
PM7_Energy_Gap_ev	6.68
PM7_Global_Hardness_ev	3.34
PM7_Global_Softness_ev	0.2994011976047904
PM7_Chemical_Potential_ev	-5.13
PM7_Electronigativity_ev	5.13
PM7_Back_Donation_Energy_ev	-0.835
PM7_Electrophilicity_ev	3.9396556886227545
OPENEYE_Name	1-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]pyridin-1-ium-3-carboxylate
SMILES	c1cc(c[n+](c1)C2C(C(C(C(O2)CO)O)O)O)C(=O)[O-]
Canonical_SMILES	OC[C@H]1O[C@H]([n+]2cccc(c2)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C12H15NO7/c14-5-7-8(15)9(16)10(17)11(20-7)13-3-1-2-6(4-13)12(18)19/h1-4,7-11,14-17H,5H2
InChI_3D	1S/C12H15NO7/c14-5-7-8(15)9(16)10(17)11(20-7)13-3-1-2-6(4-13)12(18)19/h1-4,7-11,14-17H,5H2/p+1/t7-,8-,9+,10-,11+/m1/s1
AuxInfo	1/0/N:1,2,3,4,12,5,10,8,7,9,11,6,13,20,18,17,19,14,15,16/E:(18,19)/CRV:13+1,18-1/rA:35cCCCCCCCCCCCCN+O-OOOOOOHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;s5;;s7;s7;s8;s9;s10;d3s4s11;s6;d6;s10s11;s7;s8;s9;s12;s1;s2;s3;s4;s7;s8;s9;s10;s11;s12;s12;s17;s18;s19;s20;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;.2945,4.7204,0;1.2805,4.5534,0;-.3475,3.9536,0;1.628,3.6102,0;0,3.0104,0;2.7634,2.2785,0;0,2.0104,0;2.5995,.495,0;1.7313,-1.0038,0;.9895,2.8339,0;-1.2236,5.5909,0;1.2702,6.3034,0;-1.8605,3.0741,0;3.4122,1.5176,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4632,5.191,0;1.7725,4.6427,0;-.6697,4.336,0;2.0595,3.8628,0;-.4922,2.9226,0;3.1439,2.6029,0;2.3829,1.9541,0;-1.2251,6.0908,0;1.7018,6.5559,0;-2.2942,3.3228,0;3.9039,1.6083,0;
Duplicates	ChEBI15917_s0;ChEBI49125
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15917_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15917_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15917_s0.sdf