CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32080 (10018)

Formula C₂₄H₂₂O₁₅

MW 550.43

InChIKey NBQPHANHNTWDML-PKRZOPRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 15

HB_Donor 8

HB_Acceptor 11

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP -2.62

logP -0.5133

PSA 253.88

MR 126.473

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -563.33617

PM7_Total_Energy_ev -7673.67312

PM7_Electronic_Energy_ev -71314.48225

PM7_Dipole_Debye 2.71016

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.164

PM7_LUMO_Energy_ev -1.125

PM7_COSMO_Area_square_ang 448.28

PM7_COSMO_Volue_cubic_ang 559.41

PM7_Electron_Affinity_ev 1.125

PM7_Ionization_Energy_ev 9.164

PM7_Energy_Gap_ev 8.039

PM7_Global_Hardness_ev 4.0195

PM7_Global_Softness_ev 0.24878716258241074

PM7_Chemical_Potential_ev -5.1445

PM7_Electronigativity_ev 5.1445

PM7_Back_Donation_Energy_ev -1.004875

PM7_Electrophilicity_ev 3.292185626321682

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

SMILES c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)O)OC4C(C(C(C(O4)COC(=O)CC(=O)O)O)O)O)O)O

Canonical_SMILES OC(=O)CC(=O)OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C24H22O15/c25-9-4-12(28)17-13(5-9)37-22(8-1-2-10(26)11(27)3-8)23(19(17)33)39-24-21(35)20(34)18(32)14(38-24)7-36-16(31)6-15(29)30/h1-5,14,18,20-21,24-28,32,34-35H,6-7H2,(H,29,30)/f/h29H

InChI_3D 1S/C24H22O15/c25-9-4-12(28)17-13(5-9)37-22(8-1-2-10(26)11(27)3-8)23(19(17)33)39-24-21(35)20(34)18(32)14(38-24)7-36-16(31)6-15(29)30/h1-5,14,18,20-21,24-28,32,34-35H,6-7H2,(H,29,30)/t14-,18-,20+,21-,24+/m1/s1

AuxInfo 1/1/N:1,2,3,5,4,23,24,6,11,9,10,12,8,21,16,17,7,19,14,18,20,13,15,22,32,30,31,33,26,34,27,36,25,35,37,39,28,29,38/E:(29,30)/F:1,2,3,5,4,23,24,6,11,9,10,12,8,21,16,17,7,19,14,18,20,13,15,22,32,30,31,33,34,26,27,36,25,35,37,39,28,29,38/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;;;s18;s18;s19;s20;s16s17;s21;d14;d16;d17;s8s13;s21s22;s9;s10;s11;s12;s16;s18;s19;s20;s15s22;s17s24;s1;s2;s3;s4;s5;s18;s19;s20;s21;s22;s23;s23;s24;s24;s30;s31;s32;s33;s34;s35;s36;s37;/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;10.6874,.9355,0;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;10.3553,1.8787,0;9.7178,-1.5262,0;2.6052,1.5109,0;5.9766,-1.7088,0;6.9528,2.9942,0;5.2216,4.011,0;-.8675,1.5031,0;.8675,-1.4978,0;11.6703,.7515,0;3.7561,-4.4598,0;6.248,-5.179,0;3.7734,-2.3201,0;4.9893,-.8827,0;8.4028,-.3989,0;5.2083,.5006,0;6.5113,1.2425,0;3.9156,2.7569,0;.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;9.6569,.5017,0;10.4162,-.1492,0;8.1316,-1.4836,0;7.3724,-.8328,0;7.3841,2.7412,0;5.6556,4.2593,0;-1.2998,1.2518,0;1.3004,-1.748,0;11.9957,1.1311,0;3.7533,-4.9598,0;6.6789,-5.4327,0;3.339,-2.5676,0;

Duplicates ChEBI32080;ChEBI168136_s0;ChEBI176890_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32080.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32080.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32080.sdf

Formula	C₂₄H₂₂O₁₅
MW	550.43
InChIKey	NBQPHANHNTWDML-PKRZOPRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	15
HB_Donor	8
HB_Acceptor	11
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	-2.62
logP	-0.5133
PSA	253.88
MR	126.473
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-563.33617
PM7_Total_Energy_ev	-7673.67312
PM7_Electronic_Energy_ev	-71314.48225
PM7_Dipole_Debye	2.71016
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.164
PM7_LUMO_Energy_ev	-1.125
PM7_COSMO_Area_square_ang	448.28
PM7_COSMO_Volue_cubic_ang	559.41
PM7_Electron_Affinity_ev	1.125
PM7_Ionization_Energy_ev	9.164
PM7_Energy_Gap_ev	8.039
PM7_Global_Hardness_ev	4.0195
PM7_Global_Softness_ev	0.24878716258241074
PM7_Chemical_Potential_ev	-5.1445
PM7_Electronigativity_ev	5.1445
PM7_Back_Donation_Energy_ev	-1.004875
PM7_Electrophilicity_ev	3.292185626321682
OPENEYE_Name	3-[[(2~{R},3~{S},4~{S},5~{R},6~{S})-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-chromen-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-3-oxo-propanoic acid
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)O)OC4C(C(C(C(O4)COC(=O)CC(=O)O)O)O)O)O)O
Canonical_SMILES	OC(=O)CC(=O)OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C24H22O15/c25-9-4-12(28)17-13(5-9)37-22(8-1-2-10(26)11(27)3-8)23(19(17)33)39-24-21(35)20(34)18(32)14(38-24)7-36-16(31)6-15(29)30/h1-5,14,18,20-21,24-28,32,34-35H,6-7H2,(H,29,30)/f/h29H
InChI_3D	1S/C24H22O15/c25-9-4-12(28)17-13(5-9)37-22(8-1-2-10(26)11(27)3-8)23(19(17)33)39-24-21(35)20(34)18(32)14(38-24)7-36-16(31)6-15(29)30/h1-5,14,18,20-21,24-28,32,34-35H,6-7H2,(H,29,30)/t14-,18-,20+,21-,24+/m1/s1
AuxInfo	1/1/N:1,2,3,5,4,23,24,6,11,9,10,12,8,21,16,17,7,19,14,18,20,13,15,22,32,30,31,33,26,34,27,36,25,35,37,39,28,29,38/E:(29,30)/F:1,2,3,5,4,23,24,6,11,9,10,12,8,21,16,17,7,19,14,18,20,13,15,22,32,30,31,33,34,26,27,36,25,35,37,39,28,29,38/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;;;s18;s18;s19;s20;s16s17;s21;d14;d16;d17;s8s13;s21s22;s9;s10;s11;s12;s16;s18;s19;s20;s15s22;s17s24;s1;s2;s3;s4;s5;s18;s19;s20;s21;s22;s23;s23;s24;s24;s30;s31;s32;s33;s34;s35;s36;s37;/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;10.6874,.9355,0;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;10.3553,1.8787,0;9.7178,-1.5262,0;2.6052,1.5109,0;5.9766,-1.7088,0;6.9528,2.9942,0;5.2216,4.011,0;-.8675,1.5031,0;.8675,-1.4978,0;11.6703,.7515,0;3.7561,-4.4598,0;6.248,-5.179,0;3.7734,-2.3201,0;4.9893,-.8827,0;8.4028,-.3989,0;5.2083,.5006,0;6.5113,1.2425,0;3.9156,2.7569,0;.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;9.6569,.5017,0;10.4162,-.1492,0;8.1316,-1.4836,0;7.3724,-.8328,0;7.3841,2.7412,0;5.6556,4.2593,0;-1.2998,1.2518,0;1.3004,-1.748,0;11.9957,1.1311,0;3.7533,-4.9598,0;6.6789,-5.4327,0;3.339,-2.5676,0;
Duplicates	ChEBI32080;ChEBI168136_s0;ChEBI176890_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32080.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32080.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32080.sdf