CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192465 (106063)

Formula C₂₇H₁₈O₁₀

MW 502.43

InChIKey XKZFGJPNYONQOM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 1.13

logP 4.0864

PSA 177.89

MR 133.93

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -305.89377

PM7_Total_Energy_ev -6510.96666

PM7_Electronic_Energy_ev -57094.96095

PM7_Dipole_Debye 5.77024

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.667

PM7_LUMO_Energy_ev -1.328

PM7_COSMO_Area_square_ang 450.58

PM7_COSMO_Volue_cubic_ang 530.6

PM7_Electron_Affinity_ev 1.328

PM7_Ionization_Energy_ev 8.667

PM7_Energy_Gap_ev 7.339

PM7_Global_Hardness_ev 3.6695

PM7_Global_Softness_ev 0.2725166916473634

PM7_Chemical_Potential_ev -4.9975

PM7_Electronigativity_ev 4.9975

PM7_Back_Donation_Energy_ev -0.917375

PM7_Electrophilicity_ev 3.403053038561112

OPENEYE_Name 2-[2,4-dihydroxy-3-(3-hydroxybenzoyl)-6-methoxy-phenyl]-1,4,5-trihydroxy-xanthen-9-one

SMILES c1cc2c(c(c1)O)oc3c(c2=O)c(c(cc3O)c4c(cc(c(c4O)C(=O)c5cccc(c5)O)O)OC)O

Canonical_SMILES COc1cc(O)c(c(c1c1cc(O)c2c(c1O)c(=O)c1c(o2)c(O)ccc1)O)C(=O)c1cccc(c1)O

InChI 1/C27H18O10/c1-36-18-10-16(30)20(22(32)11-4-2-5-12(28)8-11)25(35)19(18)14-9-17(31)27-21(24(14)34)23(33)13-6-3-7-15(29)26(13)37-27/h2-10,28-31,34-35H,1H3

InChI_3D 1S/C27H18O10/c1-36-18-10-16(30)20(22(32)11-4-2-5-12(28)8-11)25(35)19(18)14-9-17(31)27-21(24(14)34)23(33)13-6-3-7-15(29)26(13)37-27/h2-10,28-31,34-35H,1H3

AuxInfo 1/0/N:27,2,1,4,6,3,5,8,7,9,14,18,12,10,19,22,20,21,11,15,13,26,25,23,24,16,17,31,32,34,33,29,28,35,36,37,30/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;;d7;s10;s3;;s4d8;;d12;s13;d6s8;d5s16;s7d17;d9s11;s9d15;s10d13;d11s15;s12s13;s14s15;;d25;d26;s16s17;s18;s19;s20;s22;s23;s24;s21s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s27;s27;s27;s31;s32;s33;s34;s35;s36;/rC:;10.2218,-2.8615,0;.8679,.5079,0;10.2122,-1.8615,0;0,-1.0057,0;9.3546,-3.3699,0;5.2158,-1.0053,0;8.4771,-1.8731,0;7.5956,2.3814,0;5.2154,.0028,0;6.7315,.8768,0;1.7358,0,0;3.4735,.0022,0;9.3443,-1.3648,0;8.4665,.8807,0;1.7371,-1.0057,0;3.4738,-1.0059,0;8.4779,-2.8783,0;.8679,-1.5033,0;4.3422,-1.5068,0;6.7293,1.882,0;8.4643,1.8859,0;4.3415,.5094,0;7.6002,.371,0;2.6012,.5067,0;9.3352,.3852,0;5.2122,3.7557,0;2.5985,1.5067,0;10.1986,.8897,0;2.6038,-1.5046,0;7.6152,-3.3841,0;.8676,-2.5033,0;4.3412,-2.5068,0;9.3284,2.3891,0;4.3398,1.5094,0;7.6025,-.629,0;5.213,2.7557,0;-.4337,.2487,0;10.6568,-3.108,0;.8679,1.0079,0;10.6436,-1.6086,0;-.4326,-1.2564,0;9.3594,-3.8699,0;5.6486,-1.2558,0;8.0432,-1.6248,0;7.5945,2.8814,0;5.7122,3.7561,0;4.7122,3.7553,0;5.2118,4.2557,0;7.6186,-3.884,0;1.3005,-2.7534,0;4.7739,-2.7572,0;9.7624,2.1407,0;3.9063,1.7586,0;7.17,-.8799,0;

Duplicates ChEBI192465

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192465.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192465.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192465.sdf

Formula	C₂₇H₁₈O₁₀
MW	502.43
InChIKey	XKZFGJPNYONQOM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	1.13
logP	4.0864
PSA	177.89
MR	133.93
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-305.89377
PM7_Total_Energy_ev	-6510.96666
PM7_Electronic_Energy_ev	-57094.96095
PM7_Dipole_Debye	5.77024
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.667
PM7_LUMO_Energy_ev	-1.328
PM7_COSMO_Area_square_ang	450.58
PM7_COSMO_Volue_cubic_ang	530.6
PM7_Electron_Affinity_ev	1.328
PM7_Ionization_Energy_ev	8.667
PM7_Energy_Gap_ev	7.339
PM7_Global_Hardness_ev	3.6695
PM7_Global_Softness_ev	0.2725166916473634
PM7_Chemical_Potential_ev	-4.9975
PM7_Electronigativity_ev	4.9975
PM7_Back_Donation_Energy_ev	-0.917375
PM7_Electrophilicity_ev	3.403053038561112
OPENEYE_Name	2-[2,4-dihydroxy-3-(3-hydroxybenzoyl)-6-methoxy-phenyl]-1,4,5-trihydroxy-xanthen-9-one
SMILES	c1cc2c(c(c1)O)oc3c(c2=O)c(c(cc3O)c4c(cc(c(c4O)C(=O)c5cccc(c5)O)O)OC)O
Canonical_SMILES	COc1cc(O)c(c(c1c1cc(O)c2c(c1O)c(=O)c1c(o2)c(O)ccc1)O)C(=O)c1cccc(c1)O
InChI	1/C27H18O10/c1-36-18-10-16(30)20(22(32)11-4-2-5-12(28)8-11)25(35)19(18)14-9-17(31)27-21(24(14)34)23(33)13-6-3-7-15(29)26(13)37-27/h2-10,28-31,34-35H,1H3
InChI_3D	1S/C27H18O10/c1-36-18-10-16(30)20(22(32)11-4-2-5-12(28)8-11)25(35)19(18)14-9-17(31)27-21(24(14)34)23(33)13-6-3-7-15(29)26(13)37-27/h2-10,28-31,34-35H,1H3
AuxInfo	1/0/N:27,2,1,4,6,3,5,8,7,9,14,18,12,10,19,22,20,21,11,15,13,26,25,23,24,16,17,31,32,34,33,29,28,35,36,37,30/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;;d7;s10;s3;;s4d8;;d12;s13;d6s8;d5s16;s7d17;d9s11;s9d15;s10d13;d11s15;s12s13;s14s15;;d25;d26;s16s17;s18;s19;s20;s22;s23;s24;s21s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s27;s27;s27;s31;s32;s33;s34;s35;s36;/rC:;10.2218,-2.8615,0;.8679,.5079,0;10.2122,-1.8615,0;0,-1.0057,0;9.3546,-3.3699,0;5.2158,-1.0053,0;8.4771,-1.8731,0;7.5956,2.3814,0;5.2154,.0028,0;6.7315,.8768,0;1.7358,0,0;3.4735,.0022,0;9.3443,-1.3648,0;8.4665,.8807,0;1.7371,-1.0057,0;3.4738,-1.0059,0;8.4779,-2.8783,0;.8679,-1.5033,0;4.3422,-1.5068,0;6.7293,1.882,0;8.4643,1.8859,0;4.3415,.5094,0;7.6002,.371,0;2.6012,.5067,0;9.3352,.3852,0;5.2122,3.7557,0;2.5985,1.5067,0;10.1986,.8897,0;2.6038,-1.5046,0;7.6152,-3.3841,0;.8676,-2.5033,0;4.3412,-2.5068,0;9.3284,2.3891,0;4.3398,1.5094,0;7.6025,-.629,0;5.213,2.7557,0;-.4337,.2487,0;10.6568,-3.108,0;.8679,1.0079,0;10.6436,-1.6086,0;-.4326,-1.2564,0;9.3594,-3.8699,0;5.6486,-1.2558,0;8.0432,-1.6248,0;7.5945,2.8814,0;5.7122,3.7561,0;4.7122,3.7553,0;5.2118,4.2557,0;7.6186,-3.884,0;1.3005,-2.7534,0;4.7739,-2.7572,0;9.7624,2.1407,0;3.9063,1.7586,0;7.17,-.8799,0;
Duplicates	ChEBI192465
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192465.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192465.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192465.sdf