CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183025_s0 (97910)

Formula C₁₆H₁₉NO₈

MW 353.33

InChIKey NIVXKMKLZUXGSY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 9

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.06

logP -0.65582

PSA 149.47

MR 81.2694

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -286.20424

PM7_Total_Energy_ev -4769.44981

PM7_Electronic_Energy_ev -36326.20357

PM7_Dipole_Debye 2.28366

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.49

PM7_LUMO_Energy_ev -0.563

PM7_COSMO_Area_square_ang 337.73

PM7_COSMO_Volue_cubic_ang 410.21

PM7_Electron_Affinity_ev 0.563

PM7_Ionization_Energy_ev 9.49

PM7_Energy_Gap_ev 8.927

PM7_Global_Hardness_ev 4.4635

PM7_Global_Softness_ev 0.2240394309398454

PM7_Chemical_Potential_ev -5.0265

PM7_Electronigativity_ev 5.0265

PM7_Back_Donation_Energy_ev -1.115875

PM7_Electrophilicity_ev 2.830256777192786

OPENEYE_Name [(2~{R},3~{S},4~{S},5~{S},6~{R})-6-[(~{S})-cyano-(3-hydroxyphenyl)methoxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl acetate

SMILES C(#N)C(c1cccc(c1)O)OC2C(C(C(C(O2)COC(=O)C)O)O)O

Canonical_SMILES N#C[C@H](c1cccc(c1)O)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@@H]1O)O)O

InChI 1/C16H19NO8/c1-8(18)23-7-12-13(20)14(21)15(22)16(25-12)24-11(6-17)9-3-2-4-10(19)5-9/h2-5,11-16,19-22H,7H2,1H3

InChI_3D 1S/C16H19NO8/c1-8(18)23-7-12-13(20)14(21)15(22)16(25-12)24-11(6-17)9-3-2-4-10(19)5-9/h2-5,11-16,19-22H,7H2,1H3/t11-,12-,13-,14+,15+,16-/m1/s1

AuxInfo 1/0/N:14,2,3,4,5,1,15,8,6,7,16,12,10,9,11,13,17,18,20,22,21,23,24,25,19/rA:44cCCCCCCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s3d5;d4s5;;;s9;s9;s10;s11;s8;s12;s1s6;t1;d8;s12s13;s7;s9;s10;s11;s8s15;s13s16;s2;s3;s4;s5;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s16;s20;s21;s22;s23;/rC:.6206,3.7251,0;3.2397,5.4258,0;2.8899,4.4889,0;2.5977,6.1993,0;1.2627,5.0912,0;1.9046,4.3177,0;1.606,6.0359,0;-2.8037,4.2529,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.1494,5.1912,0;-1.4725,3.1448,0;1.5589,3.3794,0;-.3178,4.0708,0;-3.4435,3.4843,0;0,2.0104,0;.9673,6.8054,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;1.2132,2.441,0;3.7327,5.5092,0;3.2092,4.1042,0;2.7727,6.6677,0;.7701,5.0056,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-3.6186,5.0184,0;-3.3223,5.6604,0;-2.6802,5.3641,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.0281,3.2065,0;1.1408,7.2743,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;

Duplicates ChEBI183025_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183025_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183025_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183025_s0.sdf

Formula	C₁₆H₁₉NO₈
MW	353.33
InChIKey	NIVXKMKLZUXGSY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	9
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.06
logP	-0.65582
PSA	149.47
MR	81.2694
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-286.20424
PM7_Total_Energy_ev	-4769.44981
PM7_Electronic_Energy_ev	-36326.20357
PM7_Dipole_Debye	2.28366
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.49
PM7_LUMO_Energy_ev	-0.563
PM7_COSMO_Area_square_ang	337.73
PM7_COSMO_Volue_cubic_ang	410.21
PM7_Electron_Affinity_ev	0.563
PM7_Ionization_Energy_ev	9.49
PM7_Energy_Gap_ev	8.927
PM7_Global_Hardness_ev	4.4635
PM7_Global_Softness_ev	0.2240394309398454
PM7_Chemical_Potential_ev	-5.0265
PM7_Electronigativity_ev	5.0265
PM7_Back_Donation_Energy_ev	-1.115875
PM7_Electrophilicity_ev	2.830256777192786
OPENEYE_Name	[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-[(~{S})-cyano-(3-hydroxyphenyl)methoxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl acetate
SMILES	C(#N)C(c1cccc(c1)O)OC2C(C(C(C(O2)COC(=O)C)O)O)O
Canonical_SMILES	N#C[C@H](c1cccc(c1)O)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@@H]1O)O)O
InChI	1/C16H19NO8/c1-8(18)23-7-12-13(20)14(21)15(22)16(25-12)24-11(6-17)9-3-2-4-10(19)5-9/h2-5,11-16,19-22H,7H2,1H3
InChI_3D	1S/C16H19NO8/c1-8(18)23-7-12-13(20)14(21)15(22)16(25-12)24-11(6-17)9-3-2-4-10(19)5-9/h2-5,11-16,19-22H,7H2,1H3/t11-,12-,13-,14+,15+,16-/m1/s1
AuxInfo	1/0/N:14,2,3,4,5,1,15,8,6,7,16,12,10,9,11,13,17,18,20,22,21,23,24,25,19/rA:44cCCCCCCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s3d5;d4s5;;;s9;s9;s10;s11;s8;s12;s1s6;t1;d8;s12s13;s7;s9;s10;s11;s8s15;s13s16;s2;s3;s4;s5;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s16;s20;s21;s22;s23;/rC:.6206,3.7251,0;3.2397,5.4258,0;2.8899,4.4889,0;2.5977,6.1993,0;1.2627,5.0912,0;1.9046,4.3177,0;1.606,6.0359,0;-2.8037,4.2529,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.1494,5.1912,0;-1.4725,3.1448,0;1.5589,3.3794,0;-.3178,4.0708,0;-3.4435,3.4843,0;0,2.0104,0;.9673,6.8054,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;1.2132,2.441,0;3.7327,5.5092,0;3.2092,4.1042,0;2.7727,6.6677,0;.7701,5.0056,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-3.6186,5.0184,0;-3.3223,5.6604,0;-2.6802,5.3641,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.0281,3.2065,0;1.1408,7.2743,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;
Duplicates	ChEBI183025_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183025_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183025_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183025_s0.sdf