CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177960_s0 (94167)

Formula C₂₂H₂₄O₁₀

MW 448.43

InChIKey VMXQTEKZPPIWMS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 10

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 0.26

logP 0.1812

PSA 166.14

MR 110.932

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -345.16267

PM7_Total_Energy_ev -5977.62212

PM7_Electronic_Energy_ev -48189.46017

PM7_Dipole_Debye 1.52322

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.075

PM7_LUMO_Energy_ev -0.541

PM7_COSMO_Area_square_ang 439.15

PM7_COSMO_Volue_cubic_ang 508.67

PM7_Electron_Affinity_ev 0.541

PM7_Ionization_Energy_ev 9.075

PM7_Energy_Gap_ev 8.534

PM7_Global_Hardness_ev 4.267

PM7_Global_Softness_ev 0.23435669088352473

PM7_Chemical_Potential_ev -4.808

PM7_Electronigativity_ev 4.808

PM7_Back_Donation_Energy_ev -1.06675

PM7_Electrophilicity_ev 2.7087958753222403

OPENEYE_Name (~{E})-1-[2-hydroxy-6-methoxy-4-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one

SMILES c1cc(ccc1C=CC(=O)c2c(cc(cc2OC)OC3C(C(C(C(O3)CO)O)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2cc(O)c(c(c2)OC)C(=O)/C=C/c2ccc(cc2)O)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C22H24O10/c1-30-16-9-13(31-22-21(29)20(28)19(27)17(10-23)32-22)8-15(26)18(16)14(25)7-4-11-2-5-12(24)6-3-11/h2-9,17,19-24,26-29H,10H2,1H3

InChI_3D 1S/C22H24O10/c1-30-16-9-13(31-22-21(29)20(28)19(27)17(10-23)32-22)8-15(26)18(16)14(25)7-4-11-2-5-12(24)6-3-11/h2-9,17,19-24,26-29H,10H2,1H3/b7-4+/t17-,19-,20+,21+,22-/m1/s1

AuxInfo 1/0/N:21,1,2,13,3,4,14,5,6,22,7,9,10,15,11,12,19,8,17,16,18,20,30,25,23,26,28,27,29,32,31,24/E:(2,3)(5,6)/rA:56cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;s3d4;d5s6;s5d8;d6s8;s7;w13;s8s14;;s16;s16;s17;s18;;s19;d15;s19s20;s9;s11;s16;s17;s18;s22;s10s20;s12s21;s1;s2;s3;s4;s5;s6;s13;s14;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s25;s26;s27;s28;s29;s30;/rC:-5.0687,7.3122,0;-4.7816,5.6011,0;-6.06,7.1459,0;-5.773,5.4348,0;.438,4.7249,0;-.8972,3.6168,0;-4.4345,6.5389,0;-1.1893,5.3271,0;-6.4172,6.2064,0;.0936,3.786,0;-.1985,5.4963,0;-1.5437,4.3865,0;-3.4483,6.7044,0;-2.8119,5.933,0;-1.8257,6.0984,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.8765,3.2803,0;-2.5903,1.1954,0;-1.4758,7.0352,0;0,2.0104,0;-7.4034,6.0409,0;.15,6.4336,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;1.2132,2.441,0;-2.5295,4.2181,0;-4.8931,7.7803,0;-4.4629,5.2159,0;-6.3771,7.5325,0;-5.9465,4.9659,0;.9308,4.8091,0;-1.0694,3.1474,0;-3.2734,7.1728,0;-2.9868,5.4646,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-2.4076,3.1067,0;-3.3455,3.4538,0;-3.0501,2.8114,0;-2.5025,.7032,0;-2.6781,1.6877,0;-7.7216,6.4266,0;-.1688,6.8188,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;

Duplicates ChEBI177960_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177960_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177960_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177960_s0.sdf

Formula	C₂₂H₂₄O₁₀
MW	448.43
InChIKey	VMXQTEKZPPIWMS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	10
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	0.26
logP	0.1812
PSA	166.14
MR	110.932
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-345.16267
PM7_Total_Energy_ev	-5977.62212
PM7_Electronic_Energy_ev	-48189.46017
PM7_Dipole_Debye	1.52322
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.075
PM7_LUMO_Energy_ev	-0.541
PM7_COSMO_Area_square_ang	439.15
PM7_COSMO_Volue_cubic_ang	508.67
PM7_Electron_Affinity_ev	0.541
PM7_Ionization_Energy_ev	9.075
PM7_Energy_Gap_ev	8.534
PM7_Global_Hardness_ev	4.267
PM7_Global_Softness_ev	0.23435669088352473
PM7_Chemical_Potential_ev	-4.808
PM7_Electronigativity_ev	4.808
PM7_Back_Donation_Energy_ev	-1.06675
PM7_Electrophilicity_ev	2.7087958753222403
OPENEYE_Name	(~{E})-1-[2-hydroxy-6-methoxy-4-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
SMILES	c1cc(ccc1C=CC(=O)c2c(cc(cc2OC)OC3C(C(C(C(O3)CO)O)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2cc(O)c(c(c2)OC)C(=O)/C=C/c2ccc(cc2)O)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C22H24O10/c1-30-16-9-13(31-22-21(29)20(28)19(27)17(10-23)32-22)8-15(26)18(16)14(25)7-4-11-2-5-12(24)6-3-11/h2-9,17,19-24,26-29H,10H2,1H3
InChI_3D	1S/C22H24O10/c1-30-16-9-13(31-22-21(29)20(28)19(27)17(10-23)32-22)8-15(26)18(16)14(25)7-4-11-2-5-12(24)6-3-11/h2-9,17,19-24,26-29H,10H2,1H3/b7-4+/t17-,19-,20+,21+,22-/m1/s1
AuxInfo	1/0/N:21,1,2,13,3,4,14,5,6,22,7,9,10,15,11,12,19,8,17,16,18,20,30,25,23,26,28,27,29,32,31,24/E:(2,3)(5,6)/rA:56cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;s3d4;d5s6;s5d8;d6s8;s7;w13;s8s14;;s16;s16;s17;s18;;s19;d15;s19s20;s9;s11;s16;s17;s18;s22;s10s20;s12s21;s1;s2;s3;s4;s5;s6;s13;s14;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s25;s26;s27;s28;s29;s30;/rC:-5.0687,7.3122,0;-4.7816,5.6011,0;-6.06,7.1459,0;-5.773,5.4348,0;.438,4.7249,0;-.8972,3.6168,0;-4.4345,6.5389,0;-1.1893,5.3271,0;-6.4172,6.2064,0;.0936,3.786,0;-.1985,5.4963,0;-1.5437,4.3865,0;-3.4483,6.7044,0;-2.8119,5.933,0;-1.8257,6.0984,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.8765,3.2803,0;-2.5903,1.1954,0;-1.4758,7.0352,0;0,2.0104,0;-7.4034,6.0409,0;.15,6.4336,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;1.2132,2.441,0;-2.5295,4.2181,0;-4.8931,7.7803,0;-4.4629,5.2159,0;-6.3771,7.5325,0;-5.9465,4.9659,0;.9308,4.8091,0;-1.0694,3.1474,0;-3.2734,7.1728,0;-2.9868,5.4646,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-2.4076,3.1067,0;-3.3455,3.4538,0;-3.0501,2.8114,0;-2.5025,.7032,0;-2.6781,1.6877,0;-7.7216,6.4266,0;-.1688,6.8188,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;
Duplicates	ChEBI177960_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177960_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177960_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177960_s0.sdf