CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192019_s0 (105719)

Formula C₂₅H₂₄O₁₃

MW 532.46

InChIKey IOPSQVHEVILLRN-UHFFFAOYNA-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 13

HB_Donor 6

HB_Acceptor 9

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -1.28

logP 0.9389

PSA 213.42

MR 128.106

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -495.19147

PM7_Total_Energy_ev -7233.44003

PM7_Electronic_Energy_ev -68881.08355

PM7_Dipole_Debye 4.26439

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.215

PM7_LUMO_Energy_ev -1.046

PM7_COSMO_Area_square_ang 451.86

PM7_COSMO_Volue_cubic_ang 575.03

PM7_Electron_Affinity_ev 1.046

PM7_Ionization_Energy_ev 9.215

PM7_Energy_Gap_ev 8.169

PM7_Global_Hardness_ev 4.0845

PM7_Global_Softness_ev 0.24482800832415227

PM7_Chemical_Potential_ev -5.1305

PM7_Electronigativity_ev 5.1305

PM7_Back_Donation_Energy_ev -1.021125

PM7_Electrophilicity_ev 3.222185120577794

OPENEYE_Name [(2~{R},3~{S},4~{R},5~{S},6~{R})-5-acetoxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-chromen-8-yl]-3,4-dihydroxy-tetrahydropyran-2-yl]methyl acetate

SMILES c1cc(c(cc1c2cc(=O)c3c(o2)c(c(cc3O)O)C4C(C(C(C(O4)COC(=O)C)O)O)OC(=O)C)O)O

Canonical_SMILES CC(=O)O[C@H]1[C@H](O)[C@H](O)[C@H](O[C@@H]1c1c(O)cc(c2c1oc(cc2=O)c1ccc(c(c1)O)O)O)COC(=O)C

InChI 1/C25H24O13/c1-9(26)35-8-18-21(33)22(34)25(36-10(2)27)24(38-18)20-15(31)6-14(30)19-16(32)7-17(37-23(19)20)11-3-4-12(28)13(29)5-11/h3-7,18,21-22,24-25,28-31,33-34H,8H2,1-2H3

InChI_3D 1S/C25H24O13/c1-9(26)35-8-18-21(33)22(34)25(36-10(2)27)24(38-18)20-15(31)6-14(30)19-16(32)7-17(37-23(19)20)11-3-4-12(28)13(29)5-11/h3-7,18,21-22,24-25,28-31,33-34H,8H2,1-2H3/t18-,21-,22-,24-,25+/m1/s1

AuxInfo 1/0/N:24,23,1,2,3,4,13,25,17,16,5,9,10,11,12,15,14,22,6,7,21,20,8,18,19,28,27,31,32,33,34,26,36,35,38,37,29,30/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;;d6s7;s2;s3d9;d4s6;s4d7;;s5d13;s6s13;;;s7;s18;s19;s20;s21;s16;s17;s22;d15;d16;d17;s8s14;s18s22;s9;s10;s11;s12;s20;s21;s16s19;s17s25;s1;s2;s3;s4;s13;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s31;s32;s33;s34;s35;s36;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;;4.3446,1.5014,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;.868,-.4978,0;0,1.0057,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-2.5036,2.711,0;3.8042,5.867,0;.8674,3.2638,0;-.1221,3.087,0;-.7645,3.8534,0;-.4274,4.7949,0;.5621,4.9717,0;-3.3694,2.2107,0;4.6671,6.3724,0;2.0722,5.8562,0;2.5998,-1.5032,0;-2.5039,3.711,0;3.8105,4.867,0;2.6052,1.5109,0;1.2145,4.2071,0;6.9485,3.0016,0;6.9541,.9939,0;.8675,-1.4978,0;-.8675,1.5031,0;-2.2829,4.7234,0;-.4331,6.5449,0;-1.6373,2.2114,0;2.9351,6.3616,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;-.4327,-.2506,0;3.9084,-.2548,0;1.3596,3.1762,0;.0495,2.6173,0;-1.0854,3.4699,0;-.9201,4.8796,0;.3891,5.4408,0;-3.6196,2.6436,0;-3.1192,1.7778,0;-3.8023,1.9605,0;4.9198,5.941,0;4.4144,6.8039,0;5.0985,6.6251,0;2.3249,5.4248,0;1.8195,6.2876,0;6.9475,3.5016,0;7.3874,1.2435,0;1.3004,-1.748,0;-1.2998,1.2518,0;-2.2846,5.2234,0;-.867,6.7935,0;

Duplicates ChEBI192019_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192019_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192019_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192019_s0.sdf

Formula	C₂₅H₂₄O₁₃
MW	532.46
InChIKey	IOPSQVHEVILLRN-UHFFFAOYNA-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	13
HB_Donor	6
HB_Acceptor	9
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-1.28
logP	0.9389
PSA	213.42
MR	128.106
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-495.19147
PM7_Total_Energy_ev	-7233.44003
PM7_Electronic_Energy_ev	-68881.08355
PM7_Dipole_Debye	4.26439
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.215
PM7_LUMO_Energy_ev	-1.046
PM7_COSMO_Area_square_ang	451.86
PM7_COSMO_Volue_cubic_ang	575.03
PM7_Electron_Affinity_ev	1.046
PM7_Ionization_Energy_ev	9.215
PM7_Energy_Gap_ev	8.169
PM7_Global_Hardness_ev	4.0845
PM7_Global_Softness_ev	0.24482800832415227
PM7_Chemical_Potential_ev	-5.1305
PM7_Electronigativity_ev	5.1305
PM7_Back_Donation_Energy_ev	-1.021125
PM7_Electrophilicity_ev	3.222185120577794
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{S},6~{R})-5-acetoxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-chromen-8-yl]-3,4-dihydroxy-tetrahydropyran-2-yl]methyl acetate
SMILES	c1cc(c(cc1c2cc(=O)c3c(o2)c(c(cc3O)O)C4C(C(C(C(O4)COC(=O)C)O)O)OC(=O)C)O)O
Canonical_SMILES	CC(=O)O[C@H]1[C@H](O)[C@H](O)[C@H](O[C@@H]1c1c(O)cc(c2c1oc(cc2=O)c1ccc(c(c1)O)O)O)COC(=O)C
InChI	1/C25H24O13/c1-9(26)35-8-18-21(33)22(34)25(36-10(2)27)24(38-18)20-15(31)6-14(30)19-16(32)7-17(37-23(19)20)11-3-4-12(28)13(29)5-11/h3-7,18,21-22,24-25,28-31,33-34H,8H2,1-2H3
InChI_3D	1S/C25H24O13/c1-9(26)35-8-18-21(33)22(34)25(36-10(2)27)24(38-18)20-15(31)6-14(30)19-16(32)7-17(37-23(19)20)11-3-4-12(28)13(29)5-11/h3-7,18,21-22,24-25,28-31,33-34H,8H2,1-2H3/t18-,21-,22-,24-,25+/m1/s1
AuxInfo	1/0/N:24,23,1,2,3,4,13,25,17,16,5,9,10,11,12,15,14,22,6,7,21,20,8,18,19,28,27,31,32,33,34,26,36,35,38,37,29,30/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;;d6s7;s2;s3d9;d4s6;s4d7;;s5d13;s6s13;;;s7;s18;s19;s20;s21;s16;s17;s22;d15;d16;d17;s8s14;s18s22;s9;s10;s11;s12;s20;s21;s16s19;s17s25;s1;s2;s3;s4;s13;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s31;s32;s33;s34;s35;s36;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;;4.3446,1.5014,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;.868,-.4978,0;0,1.0057,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-2.5036,2.711,0;3.8042,5.867,0;.8674,3.2638,0;-.1221,3.087,0;-.7645,3.8534,0;-.4274,4.7949,0;.5621,4.9717,0;-3.3694,2.2107,0;4.6671,6.3724,0;2.0722,5.8562,0;2.5998,-1.5032,0;-2.5039,3.711,0;3.8105,4.867,0;2.6052,1.5109,0;1.2145,4.2071,0;6.9485,3.0016,0;6.9541,.9939,0;.8675,-1.4978,0;-.8675,1.5031,0;-2.2829,4.7234,0;-.4331,6.5449,0;-1.6373,2.2114,0;2.9351,6.3616,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;-.4327,-.2506,0;3.9084,-.2548,0;1.3596,3.1762,0;.0495,2.6173,0;-1.0854,3.4699,0;-.9201,4.8796,0;.3891,5.4408,0;-3.6196,2.6436,0;-3.1192,1.7778,0;-3.8023,1.9605,0;4.9198,5.941,0;4.4144,6.8039,0;5.0985,6.6251,0;2.3249,5.4248,0;1.8195,6.2876,0;6.9475,3.5016,0;7.3874,1.2435,0;1.3004,-1.748,0;-1.2998,1.2518,0;-2.2846,5.2234,0;-.867,6.7935,0;
Duplicates	ChEBI192019_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192019_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192019_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192019_s0.sdf