CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177988_s0 (94192)

Formula C₂₄H₃₂O₁₁

MW 496.51

InChIKey XBHWAKRDNVCHEC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 69

Rotat_Bonds 18

Unbranched_Chain 4

Chiral_Centers 6

ONatoms 11

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -0.25

logP -0.3832

PSA 178.53

MR 121.792

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -416.1357

PM7_Total_Energy_ev -6626.77762

PM7_Electronic_Energy_ev -58760.21928

PM7_Dipole_Debye 6.46747

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.981

PM7_LUMO_Energy_ev -0.228

PM7_COSMO_Area_square_ang 482.24

PM7_COSMO_Volue_cubic_ang 573.26

PM7_Electron_Affinity_ev 0.228

PM7_Ionization_Energy_ev 8.981

PM7_Energy_Gap_ev 8.753

PM7_Global_Hardness_ev 4.3765

PM7_Global_Softness_ev 0.22849308808408544

PM7_Chemical_Potential_ev -4.6045

PM7_Electronigativity_ev 4.6045

PM7_Back_Donation_Energy_ev -1.094125

PM7_Electrophilicity_ev 2.4221889923454816

OPENEYE_Name (2~{R},3~{S},4~{R},5~{R})-2-[4-[(1~{R},2~{S})-1,3-dihydroxy-2-[2-hydroxy-4-(3-hydroxypropyl)phenoxy]propyl]-2-methoxy-phenoxy]tetrahydropyran-3,4,5-triol

SMILES c1cc(c(cc1CCCO)O)OC(CO)C(c2ccc(c(c2)OC)OC3C(C(C(CO3)O)O)O)O

Canonical_SMILES OCCCc1ccc(c(c1)O)O[C@H]([C@@H](c1ccc(c(c1)OC)O[C@H]1OC[C@H]([C@H]([C@@H]1O)O)O)O)CO

InChI 1/C24H32O11/c1-32-19-10-14(5-7-18(19)35-24-23(31)22(30)16(28)12-33-24)21(29)20(11-26)34-17-6-4-13(3-2-8-25)9-15(17)27/h4-7,9-10,16,20-31H,2-3,8,11-12H2,1H3

InChI_3D 1S/C24H32O11/c1-32-19-10-14(5-7-18(19)35-24-23(31)22(30)16(28)12-33-24)21(29)20(11-26)34-17-6-4-13(3-2-8-25)9-15(17)27/h4-7,9-10,16,20-31H,2-3,8,11-12H2,1H3/t16-,20+,21-,22-,23+,24-/m1/s1

AuxInfo 1/0/N:18,20,19,1,2,3,4,21,5,6,22,13,7,8,11,14,10,9,12,24,23,15,16,17,30,31,26,27,32,28,29,34,25,35,33/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s4;s3;s5d10;s6d9;;s13;s14;s15;s16;;s7;s19;s20;;s8;s22s23;s13s17;s11;s14;s15;s16;s21;s22;s23;s9s17;s12s18;s10s24;s1;s2;s3;s4;s5;s6;s13;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s26;s27;s28;s29;s30;s31;s32;/rC:8.0532,.9553,0;3.825,2.0061,0;7.4169,1.7267,0;2.8395,1.8364,0;9.3949,2.0556,0;3.5354,3.7169,0;9.0404,1.1149,0;4.1762,2.9424,0;2.1987,2.6108,0;7.7713,2.6673,0;8.7621,2.8365,0;2.5434,3.555,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;.9199,4.1586,0;9.6734,.3408,0;10.3064,-.4334,0;10.9394,-1.2076,0;5.9833,4.2595,0;5.1625,3.1078,0;6.1487,3.2733,0;0,2.0104,0;9.1147,3.7723,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;11.5723,-1.9817,0;5.8178,5.2457,0;5.3279,2.1216,0;1.2132,2.441,0;1.9059,4.3255,0;7.1349,3.4387,0;7.8769,.4874,0;4.1438,1.6209,0;6.9236,1.6447,0;2.666,1.3674,0;9.8884,2.1354,0;3.7111,4.185,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;1.0034,3.6656,0;.8365,4.6516,0;.4269,4.0752,0;10.0605,.6573,0;9.2863,.0243,0;10.6935,-.1169,0;9.9193,-.7499,0;11.3264,-.8911,0;10.5523,-1.5241,0;6.4764,4.3422,0;5.4901,4.1768,0;5.0797,3.601,0;6.2314,2.7802,0;8.7976,4.1589,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;12.0658,-1.9012,0;6.2035,5.5639,0;5.7963,1.9467,0;

Duplicates ChEBI177988_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177988_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177988_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177988_s0.sdf

Formula	C₂₄H₃₂O₁₁
MW	496.51
InChIKey	XBHWAKRDNVCHEC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	69
Rotat_Bonds	18
Unbranched_Chain	4
Chiral_Centers	6
ONatoms	11
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-0.25
logP	-0.3832
PSA	178.53
MR	121.792
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-416.1357
PM7_Total_Energy_ev	-6626.77762
PM7_Electronic_Energy_ev	-58760.21928
PM7_Dipole_Debye	6.46747
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.981
PM7_LUMO_Energy_ev	-0.228
PM7_COSMO_Area_square_ang	482.24
PM7_COSMO_Volue_cubic_ang	573.26
PM7_Electron_Affinity_ev	0.228
PM7_Ionization_Energy_ev	8.981
PM7_Energy_Gap_ev	8.753
PM7_Global_Hardness_ev	4.3765
PM7_Global_Softness_ev	0.22849308808408544
PM7_Chemical_Potential_ev	-4.6045
PM7_Electronigativity_ev	4.6045
PM7_Back_Donation_Energy_ev	-1.094125
PM7_Electrophilicity_ev	2.4221889923454816
OPENEYE_Name	(2~{R},3~{S},4~{R},5~{R})-2-[4-[(1~{R},2~{S})-1,3-dihydroxy-2-[2-hydroxy-4-(3-hydroxypropyl)phenoxy]propyl]-2-methoxy-phenoxy]tetrahydropyran-3,4,5-triol
SMILES	c1cc(c(cc1CCCO)O)OC(CO)C(c2ccc(c(c2)OC)OC3C(C(C(CO3)O)O)O)O
Canonical_SMILES	OCCCc1ccc(c(c1)O)O[C@H]([C@@H](c1ccc(c(c1)OC)O[C@H]1OC[C@H]([C@H]([C@@H]1O)O)O)O)CO
InChI	1/C24H32O11/c1-32-19-10-14(5-7-18(19)35-24-23(31)22(30)16(28)12-33-24)21(29)20(11-26)34-17-6-4-13(3-2-8-25)9-15(17)27/h4-7,9-10,16,20-31H,2-3,8,11-12H2,1H3
InChI_3D	1S/C24H32O11/c1-32-19-10-14(5-7-18(19)35-24-23(31)22(30)16(28)12-33-24)21(29)20(11-26)34-17-6-4-13(3-2-8-25)9-15(17)27/h4-7,9-10,16,20-31H,2-3,8,11-12H2,1H3/t16-,20+,21-,22-,23+,24-/m1/s1
AuxInfo	1/0/N:18,20,19,1,2,3,4,21,5,6,22,13,7,8,11,14,10,9,12,24,23,15,16,17,30,31,26,27,32,28,29,34,25,35,33/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s4;s3;s5d10;s6d9;;s13;s14;s15;s16;;s7;s19;s20;;s8;s22s23;s13s17;s11;s14;s15;s16;s21;s22;s23;s9s17;s12s18;s10s24;s1;s2;s3;s4;s5;s6;s13;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s26;s27;s28;s29;s30;s31;s32;/rC:8.0532,.9553,0;3.825,2.0061,0;7.4169,1.7267,0;2.8395,1.8364,0;9.3949,2.0556,0;3.5354,3.7169,0;9.0404,1.1149,0;4.1762,2.9424,0;2.1987,2.6108,0;7.7713,2.6673,0;8.7621,2.8365,0;2.5434,3.555,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;.9199,4.1586,0;9.6734,.3408,0;10.3064,-.4334,0;10.9394,-1.2076,0;5.9833,4.2595,0;5.1625,3.1078,0;6.1487,3.2733,0;0,2.0104,0;9.1147,3.7723,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;11.5723,-1.9817,0;5.8178,5.2457,0;5.3279,2.1216,0;1.2132,2.441,0;1.9059,4.3255,0;7.1349,3.4387,0;7.8769,.4874,0;4.1438,1.6209,0;6.9236,1.6447,0;2.666,1.3674,0;9.8884,2.1354,0;3.7111,4.185,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;1.0034,3.6656,0;.8365,4.6516,0;.4269,4.0752,0;10.0605,.6573,0;9.2863,.0243,0;10.6935,-.1169,0;9.9193,-.7499,0;11.3264,-.8911,0;10.5523,-1.5241,0;6.4764,4.3422,0;5.4901,4.1768,0;5.0797,3.601,0;6.2314,2.7802,0;8.7976,4.1589,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;12.0658,-1.9012,0;6.2035,5.5639,0;5.7963,1.9467,0;
Duplicates	ChEBI177988_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177988_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177988_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177988_s0.sdf