CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189310_s0_t0 (103557)

Formula C₁₄H₁₉NO₈

MW 329.31

InChIKey ZHWALHODFDATBI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 9

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.67

logP -0.3657

PSA 149.04

MR 77.1607

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -241.33167

PM7_Total_Energy_ev -4521.4036

PM7_Electronic_Energy_ev -31927.62267

PM7_Dipole_Debye 5.35809

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.344

PM7_LUMO_Energy_ev -1.264

PM7_COSMO_Area_square_ang 324.35

PM7_COSMO_Volue_cubic_ang 368.77

PM7_Electron_Affinity_ev 1.264

PM7_Ionization_Energy_ev 10.344

PM7_Energy_Gap_ev 9.08

PM7_Global_Hardness_ev 4.54

PM7_Global_Softness_ev 0.22026431718061673

PM7_Chemical_Potential_ev -5.804

PM7_Electronigativity_ev 5.804

PM7_Back_Donation_Energy_ev -1.135

PM7_Electrophilicity_ev 3.709957709251101

OPENEYE_Name (2~{R},3~{S},4~{S},5~{S},6~{R})-2-(hydroxymethyl)-6-[(2-methyl-5-nitro-phenyl)methoxy]tetrahydropyran-3,4,5-triol

SMILES c1cc(cc(c1C)COC2C(C(C(C(O2)CO)O)O)O)[N+](=O)[O-]

Canonical_SMILES OC[C@H]1O[C@@H](OCc2cc(ccc2C)[N](=O)O)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C14H19NO8/c1-7-2-3-9(15(20)21)4-8(7)6-22-14-13(19)12(18)11(17)10(5-16)23-14/h2-4,10-14,16-19H,5-6H2,1H3

InChI_3D 1S/C14H20NO8/c1-7-2-3-9(15(20)21)4-8(7)6-22-14-13(19)12(18)11(17)10(5-16)23-14/h2-4,10-14,16-19H,5-6H2,1H3,(H,20,21)/t10-,11-,12+,13+,14-/m1/s1

AuxInfo 1/0/N:12,1,2,3,14,13,4,5,6,10,8,7,9,11,15,22,20,19,21,16,17,23,18/E:(20,21)/CRV:15.5/rA:42cCCCCCCCCCCCCCCN+O-OOOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s7;s7;s8;s9;s4;s5;s10;s6;s15;d15;s10s11;s7;s8;s9;s14;s11s13;s1;s2;s3;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s14;s14;s19;s20;s21;s22;/rC:1.6076,6.0271,0;2.598,6.1992,0;2.895,4.4898,0;1.266,5.0872,0;1.9046,4.3177,0;3.2467,5.4314,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.2807,4.916,0;1.5589,3.3794,0;-1.4725,3.1448,0;4.2319,5.6026,0;4.5763,6.5415,0;4.8728,4.835,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;1.2132,2.441,0;1.2866,6.4105,0;2.7688,6.6691,0;3.2143,4.1051,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;.3663,4.4234,0;.1951,5.4087,0;-.2119,4.8304,0;2.0281,3.2065,0;1.0898,3.5522,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;

Duplicates ChEBI189310_s0_t0;ChEBI189310_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189310_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189310_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189310_s0_t0.sdf

Formula	C₁₄H₁₉NO₈
MW	329.31
InChIKey	ZHWALHODFDATBI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	9
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.67
logP	-0.3657
PSA	149.04
MR	77.1607
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-241.33167
PM7_Total_Energy_ev	-4521.4036
PM7_Electronic_Energy_ev	-31927.62267
PM7_Dipole_Debye	5.35809
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.344
PM7_LUMO_Energy_ev	-1.264
PM7_COSMO_Area_square_ang	324.35
PM7_COSMO_Volue_cubic_ang	368.77
PM7_Electron_Affinity_ev	1.264
PM7_Ionization_Energy_ev	10.344
PM7_Energy_Gap_ev	9.08
PM7_Global_Hardness_ev	4.54
PM7_Global_Softness_ev	0.22026431718061673
PM7_Chemical_Potential_ev	-5.804
PM7_Electronigativity_ev	5.804
PM7_Back_Donation_Energy_ev	-1.135
PM7_Electrophilicity_ev	3.709957709251101
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{S},6~{R})-2-(hydroxymethyl)-6-[(2-methyl-5-nitro-phenyl)methoxy]tetrahydropyran-3,4,5-triol
SMILES	c1cc(cc(c1C)COC2C(C(C(C(O2)CO)O)O)O)[N+](=O)[O-]
Canonical_SMILES	OC[C@H]1O[C@@H](OCc2cc(ccc2C)[N](=O)O)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C14H19NO8/c1-7-2-3-9(15(20)21)4-8(7)6-22-14-13(19)12(18)11(17)10(5-16)23-14/h2-4,10-14,16-19H,5-6H2,1H3
InChI_3D	1S/C14H20NO8/c1-7-2-3-9(15(20)21)4-8(7)6-22-14-13(19)12(18)11(17)10(5-16)23-14/h2-4,10-14,16-19H,5-6H2,1H3,(H,20,21)/t10-,11-,12+,13+,14-/m1/s1
AuxInfo	1/0/N:12,1,2,3,14,13,4,5,6,10,8,7,9,11,15,22,20,19,21,16,17,23,18/E:(20,21)/CRV:15.5/rA:42cCCCCCCCCCCCCCCN+O-OOOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s7;s7;s8;s9;s4;s5;s10;s6;s15;d15;s10s11;s7;s8;s9;s14;s11s13;s1;s2;s3;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s14;s14;s19;s20;s21;s22;/rC:1.6076,6.0271,0;2.598,6.1992,0;2.895,4.4898,0;1.266,5.0872,0;1.9046,4.3177,0;3.2467,5.4314,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.2807,4.916,0;1.5589,3.3794,0;-1.4725,3.1448,0;4.2319,5.6026,0;4.5763,6.5415,0;4.8728,4.835,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;1.2132,2.441,0;1.2866,6.4105,0;2.7688,6.6691,0;3.2143,4.1051,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;.3663,4.4234,0;.1951,5.4087,0;-.2119,4.8304,0;2.0281,3.2065,0;1.0898,3.5522,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;
Duplicates	ChEBI189310_s0_t0;ChEBI189310_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189310_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189310_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189310_s0_t0.sdf