CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30990 (9035)

Formula C₁₈H₃₂O₁₆

MW 504.44

InChIKey FOMCONPAMXXLBX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 34

Number_Rings 2

Number_Bonds 67

Rotat_Bonds 22

Unbranched_Chain 2

Chiral_Centers 14

ONatoms 16

HB_Donor 11

HB_Acceptor 12

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 16

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -5.74

logP -7.7304

PSA 276.52

MR 101.732

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -676.08093

PM7_Total_Energy_ev -7366.91812

PM7_Electronic_Energy_ev -67003.95838

PM7_Dipole_Debye 8.91974

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.851

PM7_LUMO_Energy_ev 0.524

PM7_COSMO_Area_square_ang 446.15

PM7_COSMO_Volue_cubic_ang 560.16

PM7_Electron_Affinity_ev -0.524

PM7_Ionization_Energy_ev 9.851

PM7_Energy_Gap_ev 10.375

PM7_Global_Hardness_ev 5.1875

PM7_Global_Softness_ev 0.1927710843373494

PM7_Chemical_Potential_ev -4.6635

PM7_Electronigativity_ev 4.6635

PM7_Back_Donation_Energy_ev -1.296875

PM7_Electrophilicity_ev 2.096215156626506

OPENEYE_Name (2~{R},3~{R},4~{R},5~{R})-2,3,5-trihydroxy-4,6-bis[[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy]hexanal

SMILES C(=O)C(C(C(C(COC1C(C(C(C(O1)CO)O)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O

Canonical_SMILES O=C[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O

InChI 1/C18H32O16/c19-1-5(22)9(24)16(34-18-15(30)13(28)11(26)8(3-21)33-18)6(23)4-31-17-14(29)12(27)10(25)7(2-20)32-17/h1,5-18,20-30H,2-4H2

InChI_3D 1S/C18H32O16/c19-1-5(22)9(24)16(34-18-15(30)13(28)11(26)8(3-21)33-18)6(23)4-31-17-14(29)12(27)10(25)7(2-20)32-17/h1,5-18,20-30H,2-4H2/t5-,6+,7+,8+,9+,10+,11+,12-,13-,14+,15+,16+,17-,18+/m0/s1

AuxInfo 1/0/N:1,12,13,14,15,16,8,9,17,4,5,2,3,6,7,18,10,11,19,28,29,30,31,32,24,25,22,23,26,27,33,20,21,34/rA:66cCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2;s3;s4;s5;s6;s7;s8;s9;;s1;s14;s15;s16s17;d1;s8s10;s9s11;s2;s3;s4;s5;s6;s7;s12;s13;s15;s16;s17;s10s14;s11s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:3.2875,8.0711,0;;-1.129,6.815,0;-.8675,.4975,0;-.6315,7.6825,0;.8675,.4975,0;-.6315,5.9475,0;-.8675,1.5027,0;.3737,7.6825,0;.8675,1.5027,0;.3737,5.9475,0;-1.4725,3.1448,0;.0664,9.4053,0;1.5589,3.3794,0;2.9418,7.1327,0;1.9046,4.3177,0;2.5961,6.1944,0;2.2504,5.2561,0;2.6477,8.8396,0;0,2.0104,0;.8814,6.815,0;1.1236,-1.3417,0;-2.4707,5.6914,0;-1.4629,-1.1481,0;-2.2771,8.2778,0;2.5912,.7997,0;-.4588,4.9625,0;-1.8182,4.0831,0;-.1092,10.3898,0;2.0034,7.4785,0;.9663,4.6634,0;3.5344,5.8487,0;1.2132,2.441,0;1.312,5.6018,0;3.7802,8.156,0;-.321,-.3833,0;-1.5124,7.136,0;-1.36,.5838,0;-.5452,8.175,0;1.0376,.0273,0;-1.1017,5.7774,0;-1.3597,1.4149,0;.8428,7.8553,0;1.3597,1.4149,0;.2859,5.4553,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-.4258,9.3175,0;.5586,9.4931,0;2.0281,3.2065,0;1.0898,3.5522,0;3.411,6.9599,0;2.3738,4.1449,0;2.1269,6.3673,0;2.7195,5.0832,0;.9521,-1.8113,0;-2.9404,5.8629,0;-1.9551,-1.2359,0;-2.3649,8.7701,0;2.9122,.4164,0;-.8422,4.6415,0;-2.311,4.168,0;-.5794,10.5598,0;1.9186,7.9712,0;.582,4.3435,0;3.9187,6.1686,0;

Duplicates ChEBI30990

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30990.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30990.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30990.sdf

Formula	C₁₈H₃₂O₁₆
MW	504.44
InChIKey	FOMCONPAMXXLBX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	34
Number_Rings	2
Number_Bonds	67
Rotat_Bonds	22
Unbranched_Chain	2
Chiral_Centers	14
ONatoms	16
HB_Donor	11
HB_Acceptor	12
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	16
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-5.74
logP	-7.7304
PSA	276.52
MR	101.732
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-676.08093
PM7_Total_Energy_ev	-7366.91812
PM7_Electronic_Energy_ev	-67003.95838
PM7_Dipole_Debye	8.91974
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.851
PM7_LUMO_Energy_ev	0.524
PM7_COSMO_Area_square_ang	446.15
PM7_COSMO_Volue_cubic_ang	560.16
PM7_Electron_Affinity_ev	-0.524
PM7_Ionization_Energy_ev	9.851
PM7_Energy_Gap_ev	10.375
PM7_Global_Hardness_ev	5.1875
PM7_Global_Softness_ev	0.1927710843373494
PM7_Chemical_Potential_ev	-4.6635
PM7_Electronigativity_ev	4.6635
PM7_Back_Donation_Energy_ev	-1.296875
PM7_Electrophilicity_ev	2.096215156626506
OPENEYE_Name	(2~{R},3~{R},4~{R},5~{R})-2,3,5-trihydroxy-4,6-bis[[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy]hexanal
SMILES	C(=O)C(C(C(C(COC1C(C(C(C(O1)CO)O)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O
Canonical_SMILES	O=C[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O
InChI	1/C18H32O16/c19-1-5(22)9(24)16(34-18-15(30)13(28)11(26)8(3-21)33-18)6(23)4-31-17-14(29)12(27)10(25)7(2-20)32-17/h1,5-18,20-30H,2-4H2
InChI_3D	1S/C18H32O16/c19-1-5(22)9(24)16(34-18-15(30)13(28)11(26)8(3-21)33-18)6(23)4-31-17-14(29)12(27)10(25)7(2-20)32-17/h1,5-18,20-30H,2-4H2/t5-,6+,7+,8+,9+,10+,11+,12-,13-,14+,15+,16+,17-,18+/m0/s1
AuxInfo	1/0/N:1,12,13,14,15,16,8,9,17,4,5,2,3,6,7,18,10,11,19,28,29,30,31,32,24,25,22,23,26,27,33,20,21,34/rA:66cCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2;s3;s4;s5;s6;s7;s8;s9;;s1;s14;s15;s16s17;d1;s8s10;s9s11;s2;s3;s4;s5;s6;s7;s12;s13;s15;s16;s17;s10s14;s11s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:3.2875,8.0711,0;;-1.129,6.815,0;-.8675,.4975,0;-.6315,7.6825,0;.8675,.4975,0;-.6315,5.9475,0;-.8675,1.5027,0;.3737,7.6825,0;.8675,1.5027,0;.3737,5.9475,0;-1.4725,3.1448,0;.0664,9.4053,0;1.5589,3.3794,0;2.9418,7.1327,0;1.9046,4.3177,0;2.5961,6.1944,0;2.2504,5.2561,0;2.6477,8.8396,0;0,2.0104,0;.8814,6.815,0;1.1236,-1.3417,0;-2.4707,5.6914,0;-1.4629,-1.1481,0;-2.2771,8.2778,0;2.5912,.7997,0;-.4588,4.9625,0;-1.8182,4.0831,0;-.1092,10.3898,0;2.0034,7.4785,0;.9663,4.6634,0;3.5344,5.8487,0;1.2132,2.441,0;1.312,5.6018,0;3.7802,8.156,0;-.321,-.3833,0;-1.5124,7.136,0;-1.36,.5838,0;-.5452,8.175,0;1.0376,.0273,0;-1.1017,5.7774,0;-1.3597,1.4149,0;.8428,7.8553,0;1.3597,1.4149,0;.2859,5.4553,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-.4258,9.3175,0;.5586,9.4931,0;2.0281,3.2065,0;1.0898,3.5522,0;3.411,6.9599,0;2.3738,4.1449,0;2.1269,6.3673,0;2.7195,5.0832,0;.9521,-1.8113,0;-2.9404,5.8629,0;-1.9551,-1.2359,0;-2.3649,8.7701,0;2.9122,.4164,0;-.8422,4.6415,0;-2.311,4.168,0;-.5794,10.5598,0;1.9186,7.9712,0;.582,4.3435,0;3.9187,6.1686,0;
Duplicates	ChEBI30990
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30990.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30990.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30990.sdf