CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192422 (106039)

Formula C₂₃H₂₄O₁₂

MW 492.44

InChIKey NVZCGVLCUJLTSA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 12

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -0.24

logP 0.8003

PSA 188.51

MR 119.956

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -418.7969

PM7_Total_Energy_ev -6690.63216

PM7_Electronic_Energy_ev -59554.52954

PM7_Dipole_Debye 6.49667

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.295

PM7_LUMO_Energy_ev -1.277

PM7_COSMO_Area_square_ang 440.66

PM7_COSMO_Volue_cubic_ang 532.23

PM7_Electron_Affinity_ev 1.277

PM7_Ionization_Energy_ev 9.295

PM7_Energy_Gap_ev 8.018

PM7_Global_Hardness_ev 4.009

PM7_Global_Softness_ev 0.24943876278373658

PM7_Chemical_Potential_ev -5.286

PM7_Electronigativity_ev 5.286

PM7_Back_Donation_Energy_ev -1.00225

PM7_Electrophilicity_ev 3.48488351209778

OPENEYE_Name 2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7-dimethoxy-3-[(2~{S},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-chromen-4-one

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

Canonical_SMILES COc1c(OC)cc2c(c1O)c(=O)c(c(o2)c1ccc(c(c1)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O

InChI 1/C23H24O12/c1-8-15(26)18(29)19(30)23(33-8)35-22-17(28)14-12(7-13(31-2)21(32-3)16(14)27)34-20(22)9-4-5-10(24)11(25)6-9/h4-8,15,18-19,23-27,29-30H,1-3H3

InChI_3D 1S/C23H24O12/c1-8-15(26)18(29)19(30)23(33-8)35-22-17(28)14-12(7-13(31-2)21(32-3)16(14)27)34-20(22)9-4-5-10(24)11(25)6-9/h4-8,15,18-19,23-27,29-30H,1-3H3/t8-,15-,18+,19+,23-/m0/s1

AuxInfo 1/0/N:21,22,23,1,2,3,4,19,5,8,9,7,10,6,17,11,14,16,18,13,12,15,20,27,28,31,29,24,30,32,33,34,26,25,35/rA:59cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;d4s6;s2;s3d8;s4;d6;d10s11;s5;s6;d13s14;;s16;s16;s17;s18;s19;;;d14;s7s13;s19s20;s8;s9;s11;s16;s17;s18;s10s22;s12s23;s15s20;s1;s2;s3;s4;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s27;s28;s29;s30;s31;s32;/rC:5.2102,1.0006,0;6.0796,1.4948,0;4.3484,2.5066,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0834,2.5,0;5.2178,3.011,0;0,1.0057,0;.868,-.4978,0;;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;5.2766,-3.5934,0;6.263,-3.4291,0;4.6366,-2.8249,0;6.613,-2.4868,0;4.9866,-1.8826,0;7.752,-1.1582,0;-1.732,1.0005,0;-.8639,-1.5013,0;2.5998,-1.5032,0;2.6052,1.5109,0;5.9766,-1.7088,0;6.9528,2.9942,0;5.2216,4.011,0;.8675,-1.4978,0;3.7561,-4.4598,0;6.248,-5.179,0;3.7734,-2.3201,0;-.8675,1.5031,0;-.8653,-.5013,0;4.9893,-.8827,0;5.2083,.5006,0;6.5113,1.2425,0;3.9156,2.7569,0;.8678,2.0138,0;5.444,-4.0645,0;6.7547,-3.5197,0;4.3134,-3.2064,0;7.0439,-2.7405,0;4.4946,-1.7935,0;7.3724,-.8328,0;8.0774,-.7786,0;8.1316,-1.4836,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;7.3841,2.7412,0;5.6556,4.2593,0;1.3004,-1.748,0;3.7533,-4.9598,0;6.6789,-5.4327,0;3.339,-2.5676,0;

Duplicates ChEBI192422

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192422.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192422.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192422.sdf

Formula	C₂₃H₂₄O₁₂
MW	492.44
InChIKey	NVZCGVLCUJLTSA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	12
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-0.24
logP	0.8003
PSA	188.51
MR	119.956
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-418.7969
PM7_Total_Energy_ev	-6690.63216
PM7_Electronic_Energy_ev	-59554.52954
PM7_Dipole_Debye	6.49667
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.295
PM7_LUMO_Energy_ev	-1.277
PM7_COSMO_Area_square_ang	440.66
PM7_COSMO_Volue_cubic_ang	532.23
PM7_Electron_Affinity_ev	1.277
PM7_Ionization_Energy_ev	9.295
PM7_Energy_Gap_ev	8.018
PM7_Global_Hardness_ev	4.009
PM7_Global_Softness_ev	0.24943876278373658
PM7_Chemical_Potential_ev	-5.286
PM7_Electronigativity_ev	5.286
PM7_Back_Donation_Energy_ev	-1.00225
PM7_Electrophilicity_ev	3.48488351209778
OPENEYE_Name	2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7-dimethoxy-3-[(2~{S},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-chromen-4-one
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)cc(c(c3O)OC)OC)OC4C(C(C(C(O4)C)O)O)O)O)O
Canonical_SMILES	COc1c(OC)cc2c(c1O)c(=O)c(c(o2)c1ccc(c(c1)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
InChI	1/C23H24O12/c1-8-15(26)18(29)19(30)23(33-8)35-22-17(28)14-12(7-13(31-2)21(32-3)16(14)27)34-20(22)9-4-5-10(24)11(25)6-9/h4-8,15,18-19,23-27,29-30H,1-3H3
InChI_3D	1S/C23H24O12/c1-8-15(26)18(29)19(30)23(33-8)35-22-17(28)14-12(7-13(31-2)21(32-3)16(14)27)34-20(22)9-4-5-10(24)11(25)6-9/h4-8,15,18-19,23-27,29-30H,1-3H3/t8-,15-,18+,19+,23-/m0/s1
AuxInfo	1/0/N:21,22,23,1,2,3,4,19,5,8,9,7,10,6,17,11,14,16,18,13,12,15,20,27,28,31,29,24,30,32,33,34,26,25,35/rA:59cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;d4s6;s2;s3d8;s4;d6;d10s11;s5;s6;d13s14;;s16;s16;s17;s18;s19;;;d14;s7s13;s19s20;s8;s9;s11;s16;s17;s18;s10s22;s12s23;s15s20;s1;s2;s3;s4;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s27;s28;s29;s30;s31;s32;/rC:5.2102,1.0006,0;6.0796,1.4948,0;4.3484,2.5066,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0834,2.5,0;5.2178,3.011,0;0,1.0057,0;.868,-.4978,0;;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;5.2766,-3.5934,0;6.263,-3.4291,0;4.6366,-2.8249,0;6.613,-2.4868,0;4.9866,-1.8826,0;7.752,-1.1582,0;-1.732,1.0005,0;-.8639,-1.5013,0;2.5998,-1.5032,0;2.6052,1.5109,0;5.9766,-1.7088,0;6.9528,2.9942,0;5.2216,4.011,0;.8675,-1.4978,0;3.7561,-4.4598,0;6.248,-5.179,0;3.7734,-2.3201,0;-.8675,1.5031,0;-.8653,-.5013,0;4.9893,-.8827,0;5.2083,.5006,0;6.5113,1.2425,0;3.9156,2.7569,0;.8678,2.0138,0;5.444,-4.0645,0;6.7547,-3.5197,0;4.3134,-3.2064,0;7.0439,-2.7405,0;4.4946,-1.7935,0;7.3724,-.8328,0;8.0774,-.7786,0;8.1316,-1.4836,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;7.3841,2.7412,0;5.6556,4.2593,0;1.3004,-1.748,0;3.7533,-4.9598,0;6.6789,-5.4327,0;3.339,-2.5676,0;
Duplicates	ChEBI192422
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192422.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192422.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192422.sdf