CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185422_s0 (100054)

Formula C₂₀H₁₆O₆

MW 352.34

InChIKey RPMMXKVPBSLSDA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 46

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.17

logP 3.4724

PSA 93.04

MR 96.7498

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -172.17981

PM7_Total_Energy_ev -4443.41171

PM7_Electronic_Energy_ev -33027.29482

PM7_Dipole_Debye 3.81621

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.588

PM7_LUMO_Energy_ev -1.196

PM7_COSMO_Area_square_ang 340.24

PM7_COSMO_Volue_cubic_ang 384.37

PM7_Electron_Affinity_ev 1.196

PM7_Ionization_Energy_ev 8.588

PM7_Energy_Gap_ev 7.392

PM7_Global_Hardness_ev 3.696

PM7_Global_Softness_ev 0.27056277056277056

PM7_Chemical_Potential_ev -4.892

PM7_Electronigativity_ev 4.892

PM7_Back_Donation_Energy_ev -0.924

PM7_Electrophilicity_ev 3.237508658008658

OPENEYE_Name (6~{S})-6,17-dihydroxy-7,7-dimethyl-8,12,20-trioxapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{14,19}]henicosa-1(13),2,4(9),10,14(19),15,17-heptaen-21-one

SMILES c1cc(cc2c1c3c(c4cc5c(cc4o3)OC(C(C5)O)(C)C)c(=O)o2)O

Canonical_SMILES Oc1ccc2c(c1)oc(=O)c1c2oc2c1cc1c(c2)OC([C@H](C1)O)(C)C

InChI 1/C20H16O6/c1-20(2)16(22)6-9-5-12-15(8-13(9)26-20)24-18-11-4-3-10(21)7-14(11)25-19(23)17(12)18/h3-5,7-8,16,21-22H,6H2,1-2H3

InChI_3D 1S/C20H16O6/c1-20(2)16(22)6-9-5-12-15(8-13(9)26-20)24-18-11-4-3-10(21)7-14(11)25-19(23)17(12)18/h3-5,7-8,16,21-22H,6H2,1-2H3/t16-/m0/s1

AuxInfo 1/0/N:19,20,2,1,3,16,5,4,9,13,7,6,11,12,10,17,8,14,15,18,25,26,21,22,23,24/E:(1,2)/rA:42cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s1;s6;s3;d4s6;s4d9;s5d7;s2d5;s7d8;s8;s9;s16;s17;s18;s18;d15;s10s14;s12s15;s11s18;s13;s17;s1;s2;s3;s4;s5;s16;s16;s17;s19;s19;s19;s20;s20;s20;s25;s26;/rC:-1.7412,-.0096,0;-.8779,.4982,0;-5.2333,-3.0344,0;-5.2321,-1.0097,0;.0037,-1.0053,0;-4.3606,-2.5303,0;-1.7354,-1.0096,0;-2.6095,-2.5281,0;-6.1087,-2.5318,0;-4.3574,-1.5169,0;-6.108,-1.5165,0;-.8633,-1.5101,0;;-2.6075,-1.5147,0;-1.7343,-3.0343,0;-6.9818,-3.0388,0;-7.8599,-2.5374,0;-7.8641,-1.5184,0;-9.5866,-1.8273,0;-8.4654,.125,0;-1.7351,-4.0343,0;-3.4892,-1.0017,0;-.8564,-2.5284,0;-6.9854,-1.0105,0;.8632,.5048,0;-8.4509,-4.1846,0;-2.1759,.2374,0;-.8818,.9982,0;-5.2326,-3.5344,0;-5.2319,-.5097,0;.4376,-1.2537,0;-6.6592,-3.4208,0;-7.3017,-3.4231,0;-8.3527,-2.4527,0;-9.6749,-1.3352,0;-10.0788,-1.9156,0;-9.4984,-2.3195,0;-8.935,-.0468,0;-7.9959,.2968,0;-8.6372,.5946,0;.8605,1.0048,0;-8.9429,-4.2736,0;

Duplicates ChEBI185422_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185422_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185422_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185422_s0.sdf

Formula	C₂₀H₁₆O₆
MW	352.34
InChIKey	RPMMXKVPBSLSDA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	46
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.17
logP	3.4724
PSA	93.04
MR	96.7498
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-172.17981
PM7_Total_Energy_ev	-4443.41171
PM7_Electronic_Energy_ev	-33027.29482
PM7_Dipole_Debye	3.81621
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.588
PM7_LUMO_Energy_ev	-1.196
PM7_COSMO_Area_square_ang	340.24
PM7_COSMO_Volue_cubic_ang	384.37
PM7_Electron_Affinity_ev	1.196
PM7_Ionization_Energy_ev	8.588
PM7_Energy_Gap_ev	7.392
PM7_Global_Hardness_ev	3.696
PM7_Global_Softness_ev	0.27056277056277056
PM7_Chemical_Potential_ev	-4.892
PM7_Electronigativity_ev	4.892
PM7_Back_Donation_Energy_ev	-0.924
PM7_Electrophilicity_ev	3.237508658008658
OPENEYE_Name	(6~{S})-6,17-dihydroxy-7,7-dimethyl-8,12,20-trioxapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{14,19}]henicosa-1(13),2,4(9),10,14(19),15,17-heptaen-21-one
SMILES	c1cc(cc2c1c3c(c4cc5c(cc4o3)OC(C(C5)O)(C)C)c(=O)o2)O
Canonical_SMILES	Oc1ccc2c(c1)oc(=O)c1c2oc2c1cc1c(c2)OC([C@H](C1)O)(C)C
InChI	1/C20H16O6/c1-20(2)16(22)6-9-5-12-15(8-13(9)26-20)24-18-11-4-3-10(21)7-14(11)25-19(23)17(12)18/h3-5,7-8,16,21-22H,6H2,1-2H3
InChI_3D	1S/C20H16O6/c1-20(2)16(22)6-9-5-12-15(8-13(9)26-20)24-18-11-4-3-10(21)7-14(11)25-19(23)17(12)18/h3-5,7-8,16,21-22H,6H2,1-2H3/t16-/m0/s1
AuxInfo	1/0/N:19,20,2,1,3,16,5,4,9,13,7,6,11,12,10,17,8,14,15,18,25,26,21,22,23,24/E:(1,2)/rA:42cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s1;s6;s3;d4s6;s4d9;s5d7;s2d5;s7d8;s8;s9;s16;s17;s18;s18;d15;s10s14;s12s15;s11s18;s13;s17;s1;s2;s3;s4;s5;s16;s16;s17;s19;s19;s19;s20;s20;s20;s25;s26;/rC:-1.7412,-.0096,0;-.8779,.4982,0;-5.2333,-3.0344,0;-5.2321,-1.0097,0;.0037,-1.0053,0;-4.3606,-2.5303,0;-1.7354,-1.0096,0;-2.6095,-2.5281,0;-6.1087,-2.5318,0;-4.3574,-1.5169,0;-6.108,-1.5165,0;-.8633,-1.5101,0;;-2.6075,-1.5147,0;-1.7343,-3.0343,0;-6.9818,-3.0388,0;-7.8599,-2.5374,0;-7.8641,-1.5184,0;-9.5866,-1.8273,0;-8.4654,.125,0;-1.7351,-4.0343,0;-3.4892,-1.0017,0;-.8564,-2.5284,0;-6.9854,-1.0105,0;.8632,.5048,0;-8.4509,-4.1846,0;-2.1759,.2374,0;-.8818,.9982,0;-5.2326,-3.5344,0;-5.2319,-.5097,0;.4376,-1.2537,0;-6.6592,-3.4208,0;-7.3017,-3.4231,0;-8.3527,-2.4527,0;-9.6749,-1.3352,0;-10.0788,-1.9156,0;-9.4984,-2.3195,0;-8.935,-.0468,0;-7.9959,.2968,0;-8.6372,.5946,0;.8605,1.0048,0;-8.9429,-4.2736,0;
Duplicates	ChEBI185422_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185422_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185422_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185422_s0.sdf