CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181511_s0 (97037)

Formula C₁₆H₂₇NO₁₀

MW 393.39

InChIKey PMWFORPJUWEXBG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 55

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 11

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -2.32

logP -3.18402

PSA 182.09

MR 85.8958

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -400.45177

PM7_Total_Energy_ev -5468.0757

PM7_Electronic_Energy_ev -43575.62199

PM7_Dipole_Debye 3.64005

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.339

PM7_LUMO_Energy_ev 0.486

PM7_COSMO_Area_square_ang 395.01

PM7_COSMO_Volue_cubic_ang 457.97

PM7_Electron_Affinity_ev -0.486

PM7_Ionization_Energy_ev 10.339

PM7_Energy_Gap_ev 10.825

PM7_Global_Hardness_ev 5.4125

PM7_Global_Softness_ev 0.18475750577367206

PM7_Chemical_Potential_ev -4.9265

PM7_Electronigativity_ev 4.9265

PM7_Back_Donation_Energy_ev -1.353125

PM7_Electrophilicity_ev 2.242069491916859

OPENEYE_Name (2~{S})-2-[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-[[(2~{R},3~{R},4~{R})-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxymethyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-3-methyl-butanenitrile

SMILES C(#N)C(C(C)C)OC1C(C(C(C(O1)COC2C(C(CO2)(CO)O)O)O)O)O

Canonical_SMILES N#C[C@H](C(C)C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@]([C@H]2O)(O)CO)[C@H]([C@@H]([C@H]1O)O)O

InChI 1/C16H27NO10/c1-7(2)8(3-17)26-14-12(21)11(20)10(19)9(27-14)4-24-15-13(22)16(23,5-18)6-25-15/h7-15,18-23H,4-6H2,1-2H3

InChI_3D 1S/C16H27NO10/c1-7(2)8(3-17)26-14-12(21)11(20)10(19)9(27-14)4-24-15-13(22)16(23,5-18)6-25-15/h7-15,18-23H,4-6H2,1-2H3/t8-,9-,10-,11+,12-,13+,14-,15-,16-/m1/s1

AuxInfo 1/0/N:11,12,1,13,14,2,16,15,7,4,3,5,6,8,9,10,17,25,21,20,22,23,24,26,18,27,19/E:(1,2)/rA:54cCCCCCCCCCCCCCCCCNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s4;s5;s6;s2s6;;;s7;s10;s1;s11s12s15;t1;s2s9;s7s8;s3;s4;s5;s6;s10;s14;s9s13;s8s15;s2;s2;s3;s4;s5;s6;s7;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;s20;s21;s22;s23;s24;s25;/rC:.6206,3.7251,0;-6.8703,1.1004,0;;-.8675,.4975,0;.8675,.4975,0;-5.3673,1.7101,0;-.8675,1.5027,0;.8675,1.5027,0;-5.2976,.7126,0;-6.3397,1.9499,0;2.843,3.972,0;3.4356,2.688,0;-2.5903,1.1954,0;-7.9133,2.7155,0;1.5589,3.3794,0;2.4973,3.0337,0;-.3178,4.0708,0;-6.2229,.3322,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-5.1267,3.4434,0;-5.9993,2.8902,0;-8.8125,3.153,0;-3.5748,1.0198,0;1.2132,2.441,0;-7.2171,.7402,0;-7.2645,1.4079,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-4.8676,1.693,0;-1.0404,1.9719,0;1.3597,1.4149,0;-5.1579,.2325,0;3.3122,3.7991,0;2.3738,4.1449,0;3.0158,4.4412,0;3.6085,3.1571,0;3.2628,2.2188,0;3.9048,2.5151,0;-2.5025,.7032,0;-2.6781,1.6877,0;-8.132,2.2659,0;-7.6945,3.1651,0;1.7318,3.8486,0;2.3244,2.5645,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-4.6634,3.6315,0;-6.3214,3.2726,0;-9.2267,2.873,0;

Duplicates ChEBI181511_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181511_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181511_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181511_s0.sdf

Formula	C₁₆H₂₇NO₁₀
MW	393.39
InChIKey	PMWFORPJUWEXBG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	55
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	11
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-2.32
logP	-3.18402
PSA	182.09
MR	85.8958
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-400.45177
PM7_Total_Energy_ev	-5468.0757
PM7_Electronic_Energy_ev	-43575.62199
PM7_Dipole_Debye	3.64005
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.339
PM7_LUMO_Energy_ev	0.486
PM7_COSMO_Area_square_ang	395.01
PM7_COSMO_Volue_cubic_ang	457.97
PM7_Electron_Affinity_ev	-0.486
PM7_Ionization_Energy_ev	10.339
PM7_Energy_Gap_ev	10.825
PM7_Global_Hardness_ev	5.4125
PM7_Global_Softness_ev	0.18475750577367206
PM7_Chemical_Potential_ev	-4.9265
PM7_Electronigativity_ev	4.9265
PM7_Back_Donation_Energy_ev	-1.353125
PM7_Electrophilicity_ev	2.242069491916859
OPENEYE_Name	(2~{S})-2-[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-[[(2~{R},3~{R},4~{R})-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxymethyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-3-methyl-butanenitrile
SMILES	C(#N)C(C(C)C)OC1C(C(C(C(O1)COC2C(C(CO2)(CO)O)O)O)O)O
Canonical_SMILES	N#C[C@H](C(C)C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@]([C@H]2O)(O)CO)[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C16H27NO10/c1-7(2)8(3-17)26-14-12(21)11(20)10(19)9(27-14)4-24-15-13(22)16(23,5-18)6-25-15/h7-15,18-23H,4-6H2,1-2H3
InChI_3D	1S/C16H27NO10/c1-7(2)8(3-17)26-14-12(21)11(20)10(19)9(27-14)4-24-15-13(22)16(23,5-18)6-25-15/h7-15,18-23H,4-6H2,1-2H3/t8-,9-,10-,11+,12-,13+,14-,15-,16-/m1/s1
AuxInfo	1/0/N:11,12,1,13,14,2,16,15,7,4,3,5,6,8,9,10,17,25,21,20,22,23,24,26,18,27,19/E:(1,2)/rA:54cCCCCCCCCCCCCCCCCNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s4;s5;s6;s2s6;;;s7;s10;s1;s11s12s15;t1;s2s9;s7s8;s3;s4;s5;s6;s10;s14;s9s13;s8s15;s2;s2;s3;s4;s5;s6;s7;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;s20;s21;s22;s23;s24;s25;/rC:.6206,3.7251,0;-6.8703,1.1004,0;;-.8675,.4975,0;.8675,.4975,0;-5.3673,1.7101,0;-.8675,1.5027,0;.8675,1.5027,0;-5.2976,.7126,0;-6.3397,1.9499,0;2.843,3.972,0;3.4356,2.688,0;-2.5903,1.1954,0;-7.9133,2.7155,0;1.5589,3.3794,0;2.4973,3.0337,0;-.3178,4.0708,0;-6.2229,.3322,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-5.1267,3.4434,0;-5.9993,2.8902,0;-8.8125,3.153,0;-3.5748,1.0198,0;1.2132,2.441,0;-7.2171,.7402,0;-7.2645,1.4079,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-4.8676,1.693,0;-1.0404,1.9719,0;1.3597,1.4149,0;-5.1579,.2325,0;3.3122,3.7991,0;2.3738,4.1449,0;3.0158,4.4412,0;3.6085,3.1571,0;3.2628,2.2188,0;3.9048,2.5151,0;-2.5025,.7032,0;-2.6781,1.6877,0;-8.132,2.2659,0;-7.6945,3.1651,0;1.7318,3.8486,0;2.3244,2.5645,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-4.6634,3.6315,0;-6.3214,3.2726,0;-9.2267,2.873,0;
Duplicates	ChEBI181511_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181511_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181511_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181511_s0.sdf