CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178333 (94463)

Formula C₂₃H₂₆O₇

MW 414.45

InChIKey WSOXDOHWHXWKEQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.09

logP 3.562

PSA 116.45

MR 112.717

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -264.22194

PM7_Total_Energy_ev -5242.94953

PM7_Electronic_Energy_ev -45230.63565

PM7_Dipole_Debye 1.3703

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.905

PM7_LUMO_Energy_ev -0.534

PM7_COSMO_Area_square_ang 403.39

PM7_COSMO_Volue_cubic_ang 491.74

PM7_Electron_Affinity_ev 0.534

PM7_Ionization_Energy_ev 8.905

PM7_Energy_Gap_ev 8.371

PM7_Global_Hardness_ev 4.1855

PM7_Global_Softness_ev 0.23892008123282762

PM7_Chemical_Potential_ev -4.7195

PM7_Electronigativity_ev 4.7195

PM7_Back_Donation_Energy_ev -1.046375

PM7_Electrophilicity_ev 2.6608147473420143

OPENEYE_Name (2~{S})-5,7-dihydroxy-6-(2-hydroxyethyl)-2-(4-hydroxy-3-methoxy-phenyl)-8-(3-methylbut-2-enyl)chroman-4-one

SMILES c1cc(c(cc1C2CC(=O)c3c(c(c(c(c3O)CCO)O)CC=C(C)C)O2)OC)O

Canonical_SMILES OCCc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)C[C@H](O2)c1ccc(c(c1)OC)O

InChI 1/C23H26O7/c1-12(2)4-6-15-21(27)14(8-9-24)22(28)20-17(26)11-18(30-23(15)20)13-5-7-16(25)19(10-13)29-3/h4-5,7,10,18,24-25,27-28H,6,8-9,11H2,1-3H3

InChI_3D 1S/C23H26O7/c1-12(2)4-6-15-21(27)14(8-9-24)22(28)20-17(26)11-18(30-23(15)20)13-5-7-16(25)19(10-13)29-3/h4-5,7,10,18,24-25,27-28H,6,8-9,11H2,1-3H3/t18-/m0/s1

AuxInfo 1/0/N:18,19,20,14,1,21,2,22,23,3,16,15,5,7,6,9,13,17,10,4,12,11,8,29,26,24,28,27,30,25/E:(1,2)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;;d4s6;s2;s3d9;s4d7;d6s7;s4;;d14;s13;s5s16;s15;s15;;s6s14;s7;s22;d13;s8s17;s9;s11;s12;s23;s10s20;s1;s2;s3;s14;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s26;s27;s28;s29;/rC:3.1823,2.7109,0;3.5228,3.6512,0;4.8121,2.1155,0;1.736,-.0012,0;3.8219,1.9422,0;.868,1.5138,0;;1.7374,1.0057,0;4.5129,3.8245,0;5.1626,3.0576,0;.868,-.4978,0;0,1.0057,0;2.6026,-.5032,0;.8673,3.5138,0;.0011,4.0135,0;3.4761,-.0036,0;3.4774,1.0034,0;-.8648,3.5132,0;.0007,5.0135,0;6.4908,4.1693,0;.8676,2.5138,0;-.8653,-.5013,0;-1.7306,-1.0025,0;2.5998,-1.5032,0;2.6052,1.5109,0;4.8533,4.7648,0;.8675,-1.4978,0;-.8675,1.5031,0;-2.5959,-1.5038,0;6.1476,3.23,0;2.6898,2.6247,0;3.2013,4.0341,0;5.1319,1.7311,0;1.3002,3.764,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-.6146,3.0803,0;-1.1149,3.9461,0;-1.2977,3.263,0;.5007,5.0137,0;.0006,5.5135,0;-.4993,5.0133,0;6.0212,4.3409,0;6.9604,3.9977,0;6.6624,4.6389,0;.3676,2.5136,0;1.3676,2.514,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.48,-1.4352,0;-1.9812,-.5699,0;4.5313,5.1473,0;1.3004,-1.748,0;-1.2998,1.2518,0;-2.5952,-2.0038,0;

Duplicates ChEBI178333

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178333.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178333.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178333.sdf

Formula	C₂₃H₂₆O₇
MW	414.45
InChIKey	WSOXDOHWHXWKEQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.09
logP	3.562
PSA	116.45
MR	112.717
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-264.22194
PM7_Total_Energy_ev	-5242.94953
PM7_Electronic_Energy_ev	-45230.63565
PM7_Dipole_Debye	1.3703
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.905
PM7_LUMO_Energy_ev	-0.534
PM7_COSMO_Area_square_ang	403.39
PM7_COSMO_Volue_cubic_ang	491.74
PM7_Electron_Affinity_ev	0.534
PM7_Ionization_Energy_ev	8.905
PM7_Energy_Gap_ev	8.371
PM7_Global_Hardness_ev	4.1855
PM7_Global_Softness_ev	0.23892008123282762
PM7_Chemical_Potential_ev	-4.7195
PM7_Electronigativity_ev	4.7195
PM7_Back_Donation_Energy_ev	-1.046375
PM7_Electrophilicity_ev	2.6608147473420143
OPENEYE_Name	(2~{S})-5,7-dihydroxy-6-(2-hydroxyethyl)-2-(4-hydroxy-3-methoxy-phenyl)-8-(3-methylbut-2-enyl)chroman-4-one
SMILES	c1cc(c(cc1C2CC(=O)c3c(c(c(c(c3O)CCO)O)CC=C(C)C)O2)OC)O
Canonical_SMILES	OCCc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)C[C@H](O2)c1ccc(c(c1)OC)O
InChI	1/C23H26O7/c1-12(2)4-6-15-21(27)14(8-9-24)22(28)20-17(26)11-18(30-23(15)20)13-5-7-16(25)19(10-13)29-3/h4-5,7,10,18,24-25,27-28H,6,8-9,11H2,1-3H3
InChI_3D	1S/C23H26O7/c1-12(2)4-6-15-21(27)14(8-9-24)22(28)20-17(26)11-18(30-23(15)20)13-5-7-16(25)19(10-13)29-3/h4-5,7,10,18,24-25,27-28H,6,8-9,11H2,1-3H3/t18-/m0/s1
AuxInfo	1/0/N:18,19,20,14,1,21,2,22,23,3,16,15,5,7,6,9,13,17,10,4,12,11,8,29,26,24,28,27,30,25/E:(1,2)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;;d4s6;s2;s3d9;s4d7;d6s7;s4;;d14;s13;s5s16;s15;s15;;s6s14;s7;s22;d13;s8s17;s9;s11;s12;s23;s10s20;s1;s2;s3;s14;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s26;s27;s28;s29;/rC:3.1823,2.7109,0;3.5228,3.6512,0;4.8121,2.1155,0;1.736,-.0012,0;3.8219,1.9422,0;.868,1.5138,0;;1.7374,1.0057,0;4.5129,3.8245,0;5.1626,3.0576,0;.868,-.4978,0;0,1.0057,0;2.6026,-.5032,0;.8673,3.5138,0;.0011,4.0135,0;3.4761,-.0036,0;3.4774,1.0034,0;-.8648,3.5132,0;.0007,5.0135,0;6.4908,4.1693,0;.8676,2.5138,0;-.8653,-.5013,0;-1.7306,-1.0025,0;2.5998,-1.5032,0;2.6052,1.5109,0;4.8533,4.7648,0;.8675,-1.4978,0;-.8675,1.5031,0;-2.5959,-1.5038,0;6.1476,3.23,0;2.6898,2.6247,0;3.2013,4.0341,0;5.1319,1.7311,0;1.3002,3.764,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-.6146,3.0803,0;-1.1149,3.9461,0;-1.2977,3.263,0;.5007,5.0137,0;.0006,5.5135,0;-.4993,5.0133,0;6.0212,4.3409,0;6.9604,3.9977,0;6.6624,4.6389,0;.3676,2.5136,0;1.3676,2.514,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.48,-1.4352,0;-1.9812,-.5699,0;4.5313,5.1473,0;1.3004,-1.748,0;-1.2998,1.2518,0;-2.5952,-2.0038,0;
Duplicates	ChEBI178333
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178333.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178333.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178333.sdf