CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181626 (97105)

Formula C₁₉H₂₅NO₁₀

MW 427.41

InChIKey PCEVWHNBXIFFPJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 11

HB_Donor 7

HB_Acceptor 6

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -1.5

logP -2.1885

PSA 174.09

MR 98.8965

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -362.75896

PM7_Total_Energy_ev -5808.96186

PM7_Electronic_Energy_ev -49359.05499

PM7_Dipole_Debye 4.83148

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.17

PM7_LUMO_Energy_ev -0.123

PM7_COSMO_Area_square_ang 395.77

PM7_COSMO_Volue_cubic_ang 476.98

PM7_Electron_Affinity_ev 0.123

PM7_Ionization_Energy_ev 8.17

PM7_Energy_Gap_ev 8.047

PM7_Global_Hardness_ev 4.0235

PM7_Global_Softness_ev 0.24853982850751832

PM7_Chemical_Potential_ev -4.1465

PM7_Electronigativity_ev 4.1465

PM7_Back_Donation_Energy_ev -1.005875

PM7_Electrophilicity_ev 2.136630079532745

OPENEYE_Name (2~{R},3~{S},4~{S},5~{R},6~{S})-2-[[(2~{R},3~{R},4~{R})-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxymethyl]-6-(1~{H}-indol-3-yloxy)tetrahydropyran-3,4,5-triol

SMILES c1ccc2c(c1)c(c[nH]2)OC3C(C(C(C(O3)COC4C(C(CO4)(CO)O)O)O)O)O

Canonical_SMILES OC[C@@]1(O)CO[C@H]([C@@H]1O)OC[C@H]1O[C@@H](Oc2c[nH]c3c2cccc3)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C19H25NO10/c21-7-19(26)8-28-18(16(19)25)27-6-12-13(22)14(23)15(24)17(30-12)29-11-5-20-10-4-2-1-3-9(10)11/h1-5,12-18,20-26H,6-8H2

InChI_3D 1S/C19H25NO10/c21-7-19(26)8-28-18(16(19)25)27-6-12-13(22)14(23)15(24)17(30-12)29-11-5-20-10-4-2-1-3-9(10)11/h1-5,12-18,20-26H,6-8H2/t12-,13-,14+,15-,16+,17-,18-,19-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,18,19,9,6,7,8,14,11,10,12,13,15,16,17,20,28,24,23,25,26,27,30,21,29,22/rA:55cCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5s6;;;s10;s10;;s11;s12;s13;s9s13;s14;s17;s5s7;s9s16;s14s15;s10;s11;s12;s13;s17;s19;s8s15;s16s18;s1;s2;s3;s4;s5;s9;s9;s10;s11;s12;s13;s14;s15;s16;s18;s18;s19;s19;s20;s23;s24;s25;s26;s27;s28;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;1.736,1.0058,0;2.6938,-.3125,0;-1.3424,-5.4589,0;5.5922,-2.1152,0;5.2239,-3.0449,0;4.9758,-1.3278,0;-.1075,-4.4074,0;4.229,-3.1887,0;3.9809,-1.4715,0;.2724,-5.3323,0;-1.106,-4.4857,0;2.6904,-4.0223,0;-2.8406,-4.2539,0;2.6938,1.3169,0;-.4862,-5.9844,0;3.6025,-2.4027,0;6.7594,-.8113,0;6.9378,-3.3988,0;4.664,-.3776,0;-.2886,-3.4239,0;-1.0582,-2.7363,0;-3.8317,-4.1215,0;3.0028,-1.2636,0;1.8111,-4.4987,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;-1.5583,-5.9099,0;-1.8134,-5.291,0;6.0175,-2.3781,0;5.2089,-3.5447,0;5.4168,-1.0922,0;.3722,-4.2664,0;4.3863,-3.6633,0;3.9974,-.9718,0;.5561,-5.7441,0;2.9285,-4.462,0;2.4522,-3.5827,0;-2.9068,-4.7495,0;-2.7743,-3.7583,0;2.8483,1.7924,0;7.2488,-.9138,0;7.095,-3.8734,0;4.9975,-.0051,0;.092,-3.0996,0;-1.4842,-2.4746,0;-4.1369,-4.5176,0;

Duplicates ChEBI181626

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181626.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181626.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181626.sdf

Formula	C₁₉H₂₅NO₁₀
MW	427.41
InChIKey	PCEVWHNBXIFFPJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	11
HB_Donor	7
HB_Acceptor	6
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-1.5
logP	-2.1885
PSA	174.09
MR	98.8965
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-362.75896
PM7_Total_Energy_ev	-5808.96186
PM7_Electronic_Energy_ev	-49359.05499
PM7_Dipole_Debye	4.83148
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.17
PM7_LUMO_Energy_ev	-0.123
PM7_COSMO_Area_square_ang	395.77
PM7_COSMO_Volue_cubic_ang	476.98
PM7_Electron_Affinity_ev	0.123
PM7_Ionization_Energy_ev	8.17
PM7_Energy_Gap_ev	8.047
PM7_Global_Hardness_ev	4.0235
PM7_Global_Softness_ev	0.24853982850751832
PM7_Chemical_Potential_ev	-4.1465
PM7_Electronigativity_ev	4.1465
PM7_Back_Donation_Energy_ev	-1.005875
PM7_Electrophilicity_ev	2.136630079532745
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{R},6~{S})-2-[[(2~{R},3~{R},4~{R})-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxymethyl]-6-(1~{H}-indol-3-yloxy)tetrahydropyran-3,4,5-triol
SMILES	c1ccc2c(c1)c(c[nH]2)OC3C(C(C(C(O3)COC4C(C(CO4)(CO)O)O)O)O)O
Canonical_SMILES	OC[C@@]1(O)CO[C@H]([C@@H]1O)OC[C@H]1O[C@@H](Oc2c[nH]c3c2cccc3)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C19H25NO10/c21-7-19(26)8-28-18(16(19)25)27-6-12-13(22)14(23)15(24)17(30-12)29-11-5-20-10-4-2-1-3-9(10)11/h1-5,12-18,20-26H,6-8H2
InChI_3D	1S/C19H25NO10/c21-7-19(26)8-28-18(16(19)25)27-6-12-13(22)14(23)15(24)17(30-12)29-11-5-20-10-4-2-1-3-9(10)11/h1-5,12-18,20-26H,6-8H2/t12-,13-,14+,15-,16+,17-,18-,19-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,18,19,9,6,7,8,14,11,10,12,13,15,16,17,20,28,24,23,25,26,27,30,21,29,22/rA:55cCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5s6;;;s10;s10;;s11;s12;s13;s9s13;s14;s17;s5s7;s9s16;s14s15;s10;s11;s12;s13;s17;s19;s8s15;s16s18;s1;s2;s3;s4;s5;s9;s9;s10;s11;s12;s13;s14;s15;s16;s18;s18;s19;s19;s20;s23;s24;s25;s26;s27;s28;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;1.736,1.0058,0;2.6938,-.3125,0;-1.3424,-5.4589,0;5.5922,-2.1152,0;5.2239,-3.0449,0;4.9758,-1.3278,0;-.1075,-4.4074,0;4.229,-3.1887,0;3.9809,-1.4715,0;.2724,-5.3323,0;-1.106,-4.4857,0;2.6904,-4.0223,0;-2.8406,-4.2539,0;2.6938,1.3169,0;-.4862,-5.9844,0;3.6025,-2.4027,0;6.7594,-.8113,0;6.9378,-3.3988,0;4.664,-.3776,0;-.2886,-3.4239,0;-1.0582,-2.7363,0;-3.8317,-4.1215,0;3.0028,-1.2636,0;1.8111,-4.4987,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;-1.5583,-5.9099,0;-1.8134,-5.291,0;6.0175,-2.3781,0;5.2089,-3.5447,0;5.4168,-1.0922,0;.3722,-4.2664,0;4.3863,-3.6633,0;3.9974,-.9718,0;.5561,-5.7441,0;2.9285,-4.462,0;2.4522,-3.5827,0;-2.9068,-4.7495,0;-2.7743,-3.7583,0;2.8483,1.7924,0;7.2488,-.9138,0;7.095,-3.8734,0;4.9975,-.0051,0;.092,-3.0996,0;-1.4842,-2.4746,0;-4.1369,-4.5176,0;
Duplicates	ChEBI181626
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181626.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181626.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181626.sdf