CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191819_s0 (105568)

Formula C₂₃H₂₂O₁₄

MW 522.42

InChIKey SVRJGKAZQHHOSZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 14

HB_Donor 8

HB_Acceptor 10

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -2.42

logP -0.2625

PSA 236.81

MR 121.917

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -525.02059

PM7_Total_Energy_ev -7255.38754

PM7_Electronic_Energy_ev -66282.39465

PM7_Dipole_Debye 2.14374

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.061

PM7_LUMO_Energy_ev -1.106

PM7_COSMO_Area_square_ang 431.25

PM7_COSMO_Volue_cubic_ang 537.54

PM7_Electron_Affinity_ev 1.106

PM7_Ionization_Energy_ev 9.061

PM7_Energy_Gap_ev 7.955

PM7_Global_Hardness_ev 3.9775

PM7_Global_Softness_ev 0.251414204902577

PM7_Chemical_Potential_ev -5.0835

PM7_Electronigativity_ev 5.0835

PM7_Back_Donation_Energy_ev -0.994375

PM7_Electrophilicity_ev 3.2485194531741044

OPENEYE_Name [(2~{R},3~{S},4~{S},5~{S},6~{S})-6-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl acetate

SMILES c1c(cc(c(c1O)O)O)c2c(c(=O)c3c(o2)cc(cc3O)O)OC4C(C(C(C(O4)COC(=O)C)O)O)O

Canonical_SMILES CC(=O)OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2cc(O)c(c(c2)O)O)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C23H22O14/c1-7(24)34-6-14-17(30)19(32)20(33)23(36-14)37-22-18(31)15-10(26)4-9(25)5-13(15)35-21(22)8-2-11(27)16(29)12(28)3-8/h2-5,14,17,19-20,23,25-30,32-33H,6H2,1H3

InChI_3D 1S/C23H22O14/c1-7(24)34-6-14-17(30)19(32)20(33)23(36-14)37-22-18(31)15-10(26)4-9(25)5-13(15)35-21(22)8-2-11(27)16(29)12(28)3-8/h2-5,14,17,19-20,23,25-30,32-33H,6H2,1H3/t14-,17-,19+,20+,23+/m1/s1

AuxInfo 1/0/N:22,1,2,4,3,23,16,5,10,11,8,9,7,20,6,12,18,14,17,19,13,15,21,25,30,31,28,29,32,34,24,33,35,37,26,27,36/E:(2,3)(11,12)(27,28)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;;d3s6;s1;d2;s3d4;s4d6;d8s9;s5;s6;d13s14;;;s17;s17;s18;s19;s16;s20;d14;d16;s7s13;s20s21;s8;s9;s10;s11;s12;s17;s18;s19;s15s21;s16s23;s1;s2;s3;s4;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s28;s29;s30;s31;s32;s33;s34;s35;/rC:5.208,.9968,0;4.344,2.5014,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0797,1.4974,0;5.2157,3.002,0;0,1.0057,0;.868,-.4978,0;6.088,2.5025,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;9.3857,-.583,0;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;10.0366,.1763,0;7.752,-1.1582,0;2.5998,-1.5032,0;9.7178,-1.5262,0;2.6052,1.5109,0;5.9766,-1.7088,0;6.9431,.9928,0;5.2151,4.002,0;-.8675,1.5031,0;.8675,-1.4978,0;6.9552,3.0005,0;3.7561,-4.4598,0;6.248,-5.179,0;3.7734,-2.3201,0;4.9893,-.8827,0;8.4028,-.3989,0;5.2061,.4968,0;3.9112,2.7518,0;.8678,2.0138,0;-.4327,-.2506,0;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;10.4162,-.1492,0;9.6569,.5017,0;10.362,.5559,0;8.1316,-1.4836,0;7.3724,-.8328,0;6.9404,.4928,0;5.648,4.2522,0;-1.2998,1.2518,0;1.3004,-1.748,0;7.3876,2.7495,0;3.7533,-4.9598,0;6.6789,-5.4327,0;3.339,-2.5676,0;

Duplicates ChEBI191819_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191819_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191819_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191819_s0.sdf

Formula	C₂₃H₂₂O₁₄
MW	522.42
InChIKey	SVRJGKAZQHHOSZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	14
HB_Donor	8
HB_Acceptor	10
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-2.42
logP	-0.2625
PSA	236.81
MR	121.917
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-525.02059
PM7_Total_Energy_ev	-7255.38754
PM7_Electronic_Energy_ev	-66282.39465
PM7_Dipole_Debye	2.14374
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.061
PM7_LUMO_Energy_ev	-1.106
PM7_COSMO_Area_square_ang	431.25
PM7_COSMO_Volue_cubic_ang	537.54
PM7_Electron_Affinity_ev	1.106
PM7_Ionization_Energy_ev	9.061
PM7_Energy_Gap_ev	7.955
PM7_Global_Hardness_ev	3.9775
PM7_Global_Softness_ev	0.251414204902577
PM7_Chemical_Potential_ev	-5.0835
PM7_Electronigativity_ev	5.0835
PM7_Back_Donation_Energy_ev	-0.994375
PM7_Electrophilicity_ev	3.2485194531741044
OPENEYE_Name	[(2~{R},3~{S},4~{S},5~{S},6~{S})-6-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl acetate
SMILES	c1c(cc(c(c1O)O)O)c2c(c(=O)c3c(o2)cc(cc3O)O)OC4C(C(C(C(O4)COC(=O)C)O)O)O
Canonical_SMILES	CC(=O)OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2cc(O)c(c(c2)O)O)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C23H22O14/c1-7(24)34-6-14-17(30)19(32)20(33)23(36-14)37-22-18(31)15-10(26)4-9(25)5-13(15)35-21(22)8-2-11(27)16(29)12(28)3-8/h2-5,14,17,19-20,23,25-30,32-33H,6H2,1H3
InChI_3D	1S/C23H22O14/c1-7(24)34-6-14-17(30)19(32)20(33)23(36-14)37-22-18(31)15-10(26)4-9(25)5-13(15)35-21(22)8-2-11(27)16(29)12(28)3-8/h2-5,14,17,19-20,23,25-30,32-33H,6H2,1H3/t14-,17-,19+,20+,23+/m1/s1
AuxInfo	1/0/N:22,1,2,4,3,23,16,5,10,11,8,9,7,20,6,12,18,14,17,19,13,15,21,25,30,31,28,29,32,34,24,33,35,37,26,27,36/E:(2,3)(11,12)(27,28)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;;d3s6;s1;d2;s3d4;s4d6;d8s9;s5;s6;d13s14;;;s17;s17;s18;s19;s16;s20;d14;d16;s7s13;s20s21;s8;s9;s10;s11;s12;s17;s18;s19;s15s21;s16s23;s1;s2;s3;s4;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s28;s29;s30;s31;s32;s33;s34;s35;/rC:5.208,.9968,0;4.344,2.5014,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0797,1.4974,0;5.2157,3.002,0;0,1.0057,0;.868,-.4978,0;6.088,2.5025,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;9.3857,-.583,0;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;10.0366,.1763,0;7.752,-1.1582,0;2.5998,-1.5032,0;9.7178,-1.5262,0;2.6052,1.5109,0;5.9766,-1.7088,0;6.9431,.9928,0;5.2151,4.002,0;-.8675,1.5031,0;.8675,-1.4978,0;6.9552,3.0005,0;3.7561,-4.4598,0;6.248,-5.179,0;3.7734,-2.3201,0;4.9893,-.8827,0;8.4028,-.3989,0;5.2061,.4968,0;3.9112,2.7518,0;.8678,2.0138,0;-.4327,-.2506,0;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;10.4162,-.1492,0;9.6569,.5017,0;10.362,.5559,0;8.1316,-1.4836,0;7.3724,-.8328,0;6.9404,.4928,0;5.648,4.2522,0;-1.2998,1.2518,0;1.3004,-1.748,0;7.3876,2.7495,0;3.7533,-4.9598,0;6.6789,-5.4327,0;3.339,-2.5676,0;
Duplicates	ChEBI191819_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191819_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191819_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191819_s0.sdf