CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191468_s0 (105270)

Formula C₂₄H₂₄O₁₄

MW 536.45

InChIKey LURNGPWLQCDCBE-VJSLDGLSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 14

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -0.16

logP 0.168

PSA 214.81

MR 126.197

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -485.39726

PM7_Total_Energy_ev -7403.47278

PM7_Electronic_Energy_ev -69269.22699

PM7_Dipole_Debye 3.80432

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.978

PM7_LUMO_Energy_ev -1.245

PM7_COSMO_Area_square_ang 447.03

PM7_COSMO_Volue_cubic_ang 572.09

PM7_Electron_Affinity_ev 1.245

PM7_Ionization_Energy_ev 8.978

PM7_Energy_Gap_ev 7.733

PM7_Global_Hardness_ev 3.8665

PM7_Global_Softness_ev 0.258631837579206

PM7_Chemical_Potential_ev -5.1115

PM7_Electronigativity_ev 5.1115

PM7_Back_Donation_Energy_ev -0.966625

PM7_Electrophilicity_ev 3.3786929070218545

OPENEYE_Name (2~{S},3~{S},4~{R},5~{S},6~{R})-6-[2-(3,4-dimethoxyphenyl)-5,6-dihydroxy-7-methoxy-4-oxo-chromen-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

SMILES c1cc(c(cc1c2c(c(=O)c3c(o2)cc(c(c3O)O)OC)OC4C(C(C(C(O4)C(=O)O)O)O)O)OC)OC

Canonical_SMILES COc1cc(ccc1OC)c1oc2cc(OC)c(c(c2c(=O)c1O[C@H]1O[C@H](C(=O)O)[C@H]([C@H]([C@@H]1O)O)O)O)O

InChI 1/C24H24O14/c1-33-9-5-4-8(6-10(9)34-2)20-21(37-24-19(30)17(28)18(29)22(38-24)23(31)32)16(27)13-11(36-20)7-12(35-3)14(25)15(13)26/h4-7,17-19,22,24-26,28-30H,1-3H3,(H,31,32)/f/h31H

InChI_3D 1S/C24H24O14/c1-33-9-5-4-8(6-10(9)34-2)20-21(37-24-19(30)17(28)18(29)22(38-24)23(31)32)16(27)13-11(36-20)7-12(35-3)14(25)15(13)26/h4-7,17-19,22,24-26,28-30H,1-3H3,(H,31,32)/t17-,18+,19+,22+,24+/m1/s1

AuxInfo 1/1/N:22,23,24,1,2,3,4,5,8,9,7,10,6,12,11,14,19,18,20,13,15,17,16,21,30,29,25,33,32,34,26,31,35,36,37,27,38,28/E:(31,32)/F:22,23,24,1,2,3,4,5,8,9,7,10,6,12,11,14,19,18,20,13,15,17,16,21,30,29,25,33,32,34,31,26,35,36,37,27,38,28/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;d4s6;s2;s3d8;s4;d6;d10s11;s5;s6;d13s14;;s16;s17;s18;s19;s20;;;;d14;d16;s7s13;s17s21;s11;s12;s16;s18;s19;s20;s8s22;s9s23;s10s24;s15s21;s1;s2;s3;s4;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s29;s30;s31;s32;s33;s34;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;0,1.0057,0;.868,-.4978,0;;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;7.2639,-1.7276,0;6.613,-2.4868,0;6.263,-3.4291,0;5.2766,-3.5934,0;4.6366,-2.8249,0;4.9866,-1.8826,0;6.9464,4.0016,0;7.8206,1.4931,0;-1.732,1.0005,0;2.5998,-1.5032,0;6.9318,-.7843,0;2.6052,1.5109,0;5.9766,-1.7088,0;.8675,-1.4978,0;-.8653,-.5013,0;8.2468,-1.9116,0;6.248,-5.179,0;3.7561,-4.4598,0;3.7734,-2.3201,0;6.9485,3.0016,0;6.9541,.9939,0;-.8675,1.5031,0;4.9893,-.8827,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;7.0439,-2.7405,0;6.7547,-3.5197,0;5.444,-4.0645,0;4.3134,-3.2064,0;4.4946,-1.7935,0;6.4464,4.0005,0;7.4464,4.0026,0;6.9454,4.5016,0;7.571,1.9264,0;8.0702,1.0599,0;8.2538,1.7427,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;1.3004,-1.748,0;-.8646,-1.0013,0;8.5722,-1.532,0;6.6789,-5.4327,0;3.7533,-4.9598,0;3.339,-2.5676,0;

Duplicates ChEBI191468_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191468_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191468_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191468_s0.sdf

Formula	C₂₄H₂₄O₁₄
MW	536.45
InChIKey	LURNGPWLQCDCBE-VJSLDGLSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	14
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-0.16
logP	0.168
PSA	214.81
MR	126.197
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-485.39726
PM7_Total_Energy_ev	-7403.47278
PM7_Electronic_Energy_ev	-69269.22699
PM7_Dipole_Debye	3.80432
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.978
PM7_LUMO_Energy_ev	-1.245
PM7_COSMO_Area_square_ang	447.03
PM7_COSMO_Volue_cubic_ang	572.09
PM7_Electron_Affinity_ev	1.245
PM7_Ionization_Energy_ev	8.978
PM7_Energy_Gap_ev	7.733
PM7_Global_Hardness_ev	3.8665
PM7_Global_Softness_ev	0.258631837579206
PM7_Chemical_Potential_ev	-5.1115
PM7_Electronigativity_ev	5.1115
PM7_Back_Donation_Energy_ev	-0.966625
PM7_Electrophilicity_ev	3.3786929070218545
OPENEYE_Name	(2~{S},3~{S},4~{R},5~{S},6~{R})-6-[2-(3,4-dimethoxyphenyl)-5,6-dihydroxy-7-methoxy-4-oxo-chromen-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)cc(c(c3O)O)OC)OC4C(C(C(C(O4)C(=O)O)O)O)O)OC)OC
Canonical_SMILES	COc1cc(ccc1OC)c1oc2cc(OC)c(c(c2c(=O)c1O[C@H]1O[C@H](C(=O)O)[C@H]([C@H]([C@@H]1O)O)O)O)O
InChI	1/C24H24O14/c1-33-9-5-4-8(6-10(9)34-2)20-21(37-24-19(30)17(28)18(29)22(38-24)23(31)32)16(27)13-11(36-20)7-12(35-3)14(25)15(13)26/h4-7,17-19,22,24-26,28-30H,1-3H3,(H,31,32)/f/h31H
InChI_3D	1S/C24H24O14/c1-33-9-5-4-8(6-10(9)34-2)20-21(37-24-19(30)17(28)18(29)22(38-24)23(31)32)16(27)13-11(36-20)7-12(35-3)14(25)15(13)26/h4-7,17-19,22,24-26,28-30H,1-3H3,(H,31,32)/t17-,18+,19+,22+,24+/m1/s1
AuxInfo	1/1/N:22,23,24,1,2,3,4,5,8,9,7,10,6,12,11,14,19,18,20,13,15,17,16,21,30,29,25,33,32,34,26,31,35,36,37,27,38,28/E:(31,32)/F:22,23,24,1,2,3,4,5,8,9,7,10,6,12,11,14,19,18,20,13,15,17,16,21,30,29,25,33,32,34,31,26,35,36,37,27,38,28/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;d4s6;s2;s3d8;s4;d6;d10s11;s5;s6;d13s14;;s16;s17;s18;s19;s20;;;;d14;d16;s7s13;s17s21;s11;s12;s16;s18;s19;s20;s8s22;s9s23;s10s24;s15s21;s1;s2;s3;s4;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s29;s30;s31;s32;s33;s34;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;0,1.0057,0;.868,-.4978,0;;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;7.2639,-1.7276,0;6.613,-2.4868,0;6.263,-3.4291,0;5.2766,-3.5934,0;4.6366,-2.8249,0;4.9866,-1.8826,0;6.9464,4.0016,0;7.8206,1.4931,0;-1.732,1.0005,0;2.5998,-1.5032,0;6.9318,-.7843,0;2.6052,1.5109,0;5.9766,-1.7088,0;.8675,-1.4978,0;-.8653,-.5013,0;8.2468,-1.9116,0;6.248,-5.179,0;3.7561,-4.4598,0;3.7734,-2.3201,0;6.9485,3.0016,0;6.9541,.9939,0;-.8675,1.5031,0;4.9893,-.8827,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;7.0439,-2.7405,0;6.7547,-3.5197,0;5.444,-4.0645,0;4.3134,-3.2064,0;4.4946,-1.7935,0;6.4464,4.0005,0;7.4464,4.0026,0;6.9454,4.5016,0;7.571,1.9264,0;8.0702,1.0599,0;8.2538,1.7427,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;1.3004,-1.748,0;-.8646,-1.0013,0;8.5722,-1.532,0;6.6789,-5.4327,0;3.7533,-4.9598,0;3.339,-2.5676,0;
Duplicates	ChEBI191468_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191468_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191468_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191468_s0.sdf