CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191750_s0 (105505)

Formula C₂₀H₁₈O₅

MW 338.36

InChIKey KVUZVBGGLCNPQI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 47

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.34

logP 3.2901

PSA 68.15

MR 91.8398

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.65115

PM7_Total_Energy_ev -4175.12125

PM7_Electronic_Energy_ev -32204.4887

PM7_Dipole_Debye 1.34412

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.305

PM7_LUMO_Energy_ev -0.485

PM7_COSMO_Area_square_ang 335.08

PM7_COSMO_Volue_cubic_ang 383.13

PM7_Electron_Affinity_ev 0.485

PM7_Ionization_Energy_ev 8.305

PM7_Energy_Gap_ev 7.82

PM7_Global_Hardness_ev 3.91

PM7_Global_Softness_ev 0.2557544757033248

PM7_Chemical_Potential_ev -4.395

PM7_Electronigativity_ev 4.395

PM7_Back_Donation_Energy_ev -0.9775

PM7_Electrophilicity_ev 2.470079923273657

OPENEYE_Name (1~{S},13~{S})-6,6-dimethyl-5,12,20-trioxapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{14,19}]henicosa-2(11),3,7,9,14(19),15,17-heptaene-1,17-diol

SMILES c1cc(cc2c1C3C(c4cc5c(cc4O3)C=CC(O5)(C)C)(CO2)O)O

Canonical_SMILES Oc1ccc2c(c1)OC[C@@]1([C@H]2Oc2c1cc1c(c2)C=CC(O1)(C)C)O

InChI 1/C20H18O5/c1-19(2)6-5-11-7-17-14(9-15(11)25-19)20(22)10-23-16-8-12(21)3-4-13(16)18(20)24-17/h3-9,18,21-22H,10H2,1-2H3

InChI_3D 1S/C20H18O5/c1-19(2)6-5-11-7-17-14(9-15(11)25-19)20(22)10-23-16-8-12(21)3-4-13(16)18(20)24-17/h3-9,18,21-22H,10H2,1-2H3/t18-,20+/m0/s1

AuxInfo 1/0/N:19,20,2,1,13,14,3,5,4,15,6,12,7,8,10,11,9,16,18,17,24,25,21,22,23/E:(1,2)/rA:43cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s1;s4;s3d8;d4s6;s5d7;s2d5;s6;d13;;s7;s8s15s16;s14;s18;s18;s11s15;s9s16;s10s18;s12;s17;s1;s2;s3;s4;s5;s13;s14;s15;s15;s16;s19;s19;s19;s20;s20;s20;s24;s25;/rC:-1.7412,-.0096,0;-.8779,.4982,0;-5.2321,-1.0097,0;-5.2333,-3.0344,0;.0037,-1.0053,0;-6.108,-1.5165,0;-1.7354,-1.0096,0;-4.3606,-2.5303,0;-4.3574,-1.5169,0;-6.1087,-2.5318,0;-.8633,-1.5101,0;;-6.9854,-1.0105,0;-7.8641,-1.5184,0;-1.7343,-3.0343,0;-2.6075,-1.5147,0;-2.6095,-2.5281,0;-7.8599,-2.5374,0;-8.1976,-3.4786,0;-9.5846,-2.241,0;-.8564,-2.5284,0;-3.4892,-1.0017,0;-6.9818,-3.0388,0;.8632,.5048,0;-3.062,-4.2186,0;-2.1759,.2374,0;-.8818,.9982,0;-5.2319,-.5097,0;-5.2326,-3.5344,0;.4376,-1.2537,0;-6.9856,-.5105,0;-8.2977,-1.2694,0;-1.4132,-3.4176,0;-2.056,-3.4171,0;-2.607,-1.0147,0;-7.727,-3.6475,0;-8.6683,-3.3098,0;-8.3665,-3.9493,0;-9.6693,-2.7338,0;-9.4999,-1.7482,0;-10.0774,-2.1563,0;.8605,1.0048,0;-3.545,-4.3481,0;

Duplicates ChEBI191750_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191750_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191750_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191750_s0.sdf

Formula	C₂₀H₁₈O₅
MW	338.36
InChIKey	KVUZVBGGLCNPQI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	47
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.34
logP	3.2901
PSA	68.15
MR	91.8398
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.65115
PM7_Total_Energy_ev	-4175.12125
PM7_Electronic_Energy_ev	-32204.4887
PM7_Dipole_Debye	1.34412
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.305
PM7_LUMO_Energy_ev	-0.485
PM7_COSMO_Area_square_ang	335.08
PM7_COSMO_Volue_cubic_ang	383.13
PM7_Electron_Affinity_ev	0.485
PM7_Ionization_Energy_ev	8.305
PM7_Energy_Gap_ev	7.82
PM7_Global_Hardness_ev	3.91
PM7_Global_Softness_ev	0.2557544757033248
PM7_Chemical_Potential_ev	-4.395
PM7_Electronigativity_ev	4.395
PM7_Back_Donation_Energy_ev	-0.9775
PM7_Electrophilicity_ev	2.470079923273657
OPENEYE_Name	(1~{S},13~{S})-6,6-dimethyl-5,12,20-trioxapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{14,19}]henicosa-2(11),3,7,9,14(19),15,17-heptaene-1,17-diol
SMILES	c1cc(cc2c1C3C(c4cc5c(cc4O3)C=CC(O5)(C)C)(CO2)O)O
Canonical_SMILES	Oc1ccc2c(c1)OC[C@@]1([C@H]2Oc2c1cc1c(c2)C=CC(O1)(C)C)O
InChI	1/C20H18O5/c1-19(2)6-5-11-7-17-14(9-15(11)25-19)20(22)10-23-16-8-12(21)3-4-13(16)18(20)24-17/h3-9,18,21-22H,10H2,1-2H3
InChI_3D	1S/C20H18O5/c1-19(2)6-5-11-7-17-14(9-15(11)25-19)20(22)10-23-16-8-12(21)3-4-13(16)18(20)24-17/h3-9,18,21-22H,10H2,1-2H3/t18-,20+/m0/s1
AuxInfo	1/0/N:19,20,2,1,13,14,3,5,4,15,6,12,7,8,10,11,9,16,18,17,24,25,21,22,23/E:(1,2)/rA:43cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s1;s4;s3d8;d4s6;s5d7;s2d5;s6;d13;;s7;s8s15s16;s14;s18;s18;s11s15;s9s16;s10s18;s12;s17;s1;s2;s3;s4;s5;s13;s14;s15;s15;s16;s19;s19;s19;s20;s20;s20;s24;s25;/rC:-1.7412,-.0096,0;-.8779,.4982,0;-5.2321,-1.0097,0;-5.2333,-3.0344,0;.0037,-1.0053,0;-6.108,-1.5165,0;-1.7354,-1.0096,0;-4.3606,-2.5303,0;-4.3574,-1.5169,0;-6.1087,-2.5318,0;-.8633,-1.5101,0;;-6.9854,-1.0105,0;-7.8641,-1.5184,0;-1.7343,-3.0343,0;-2.6075,-1.5147,0;-2.6095,-2.5281,0;-7.8599,-2.5374,0;-8.1976,-3.4786,0;-9.5846,-2.241,0;-.8564,-2.5284,0;-3.4892,-1.0017,0;-6.9818,-3.0388,0;.8632,.5048,0;-3.062,-4.2186,0;-2.1759,.2374,0;-.8818,.9982,0;-5.2319,-.5097,0;-5.2326,-3.5344,0;.4376,-1.2537,0;-6.9856,-.5105,0;-8.2977,-1.2694,0;-1.4132,-3.4176,0;-2.056,-3.4171,0;-2.607,-1.0147,0;-7.727,-3.6475,0;-8.6683,-3.3098,0;-8.3665,-3.9493,0;-9.6693,-2.7338,0;-9.4999,-1.7482,0;-10.0774,-2.1563,0;.8605,1.0048,0;-3.545,-4.3481,0;
Duplicates	ChEBI191750_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191750_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191750_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191750_s0.sdf