CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191959 (2534313)

Formula C₂₁H₁₈O₇

MW 382.37

InChIKey NVODHWKAAUNLFB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 28

Number_Rings 6

Number_Bonds 51

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.5

logP 1.4654

PSA 119.75

MR 96.1651

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -213.00275

PM7_Total_Energy_ev -4888.08365

PM7_Electronic_Energy_ev -40927.22788

PM7_Dipole_Debye 3.83341

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.803

PM7_LUMO_Energy_ev -0.822

PM7_COSMO_Area_square_ang 332.03

PM7_COSMO_Volue_cubic_ang 406.18

PM7_Electron_Affinity_ev 0.822

PM7_Ionization_Energy_ev 8.803

PM7_Energy_Gap_ev 7.981

PM7_Global_Hardness_ev 3.9905

PM7_Global_Softness_ev 0.2505951635133442

PM7_Chemical_Potential_ev -4.8125

PM7_Electronigativity_ev 4.8125

PM7_Back_Donation_Energy_ev -0.997625

PM7_Electrophilicity_ev 2.9019115712316754

OPENEYE_Name (9~{S},10~{S},11~{R},12~{R},14~{S},15~{R})-5,10,15,17-tetrahydroxy-9-methoxy-13-oxahexacyclo[9.8.1.1^{2,6}.0^{12,14}.0^{16,20}.0^{10,21}]henicosa-1(20),2(21),3,5,16,18-hexaen-7-one

SMILES c1cc(c2c3c1-c4ccc(c5c4C(C3(C(CC2=O)OC)O)C6C(C5O)O6)O)O

Canonical_SMILES CO[C@H]1CC(=O)c2c3[C@@]1(O)[C@H]1[C@H]4O[C@H]4[C@@H](c4c1c(c3ccc2O)ccc4O)O

InChI 1/C21H18O7/c1-27-12-6-11(24)14-9(22)5-3-8-7-2-4-10(23)15-13(7)17(21(12,26)16(8)14)19-20(28-19)18(15)25/h2-5,12,17-20,22-23,25-26H,6H2,1H3

InChI_3D 1S/C21H18O7/c1-27-12-6-11(24)14-9(22)5-3-8-7-2-4-10(23)15-13(7)17(21(12,26)16(8)14)19-20(28-19)18(15)25/h2-5,12,17-20,22-23,25-26H,6H2,1H3/t12-,17+,18+,19+,20-,21+/m0/s1

AuxInfo 1/0/N:21,2,1,4,3,14,6,5,11,12,13,19,9,7,10,8,15,16,17,18,20,24,25,22,26,27,28,23/rA:46cCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2s5;;d5s7;d6;s9;s3d7;s4d10;s7;s13;s9;s10;s15;s16s17;s14;s8s15s19;;d13;s17s18;s11;s12;s16;s20;s19s21;s1;s2;s3;s4;s14;s14;s15;s16;s17;s18;s19;s21;s21;s21;s24;s25;s26;s27;/rC:;1,-1.7321,0;-.5,.866,0;1.5,-2.5981,0;1,0,0;1.5,-.866,0;1,1.7321,0;1.5,.866,0;2.5,-.866,0;3,-1.7321,0;0,1.7321,0;2.5,-2.5981,0;1.5,2.5981,0;2.5,2.5981,0;3,0,0;4,-1.7321,0;4,0,0;4.5,-.866,0;3,1.732,0;2.5,.866,0;5.1066,3.4997,0;1,3.4641,0;5,0,0;-.5,2.5981,0;3,-3.4641,0;5.6445,-2.3306,0;4.25,.866,0;4.3406,2.8569,0;-.25,-.433,0;.5,-1.7321,0;-1,.866,0;1.25,-3.0311,0;2.4132,3.0905,0;2.9698,2.7691,0;3.25,.433,0;3.9132,-2.2245,0;3.75,-.433,0;4.933,-1.116,0;3.383,1.4107,0;4.7852,3.8827,0;5.428,3.1167,0;5.4896,3.8211,0;-1,2.5981,0;3.5,-3.4641,0;5.7313,-2.823,0;4.5,1.299,0;

Duplicates CHEMBL5191959

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191959.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191959.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191959.sdf

Formula	C₂₁H₁₈O₇
MW	382.37
InChIKey	NVODHWKAAUNLFB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	28
Number_Rings	6
Number_Bonds	51
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.5
logP	1.4654
PSA	119.75
MR	96.1651
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-213.00275
PM7_Total_Energy_ev	-4888.08365
PM7_Electronic_Energy_ev	-40927.22788
PM7_Dipole_Debye	3.83341
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.803
PM7_LUMO_Energy_ev	-0.822
PM7_COSMO_Area_square_ang	332.03
PM7_COSMO_Volue_cubic_ang	406.18
PM7_Electron_Affinity_ev	0.822
PM7_Ionization_Energy_ev	8.803
PM7_Energy_Gap_ev	7.981
PM7_Global_Hardness_ev	3.9905
PM7_Global_Softness_ev	0.2505951635133442
PM7_Chemical_Potential_ev	-4.8125
PM7_Electronigativity_ev	4.8125
PM7_Back_Donation_Energy_ev	-0.997625
PM7_Electrophilicity_ev	2.9019115712316754
OPENEYE_Name	(9~{S},10~{S},11~{R},12~{R},14~{S},15~{R})-5,10,15,17-tetrahydroxy-9-methoxy-13-oxahexacyclo[9.8.1.1^{2,6}.0^{12,14}.0^{16,20}.0^{10,21}]henicosa-1(20),2(21),3,5,16,18-hexaen-7-one
SMILES	c1cc(c2c3c1-c4ccc(c5c4C(C3(C(CC2=O)OC)O)C6C(C5O)O6)O)O
Canonical_SMILES	CO[C@H]1CC(=O)c2c3[C@@]1(O)[C@H]1[C@H]4O[C@H]4[C@@H](c4c1c(c3ccc2O)ccc4O)O
InChI	1/C21H18O7/c1-27-12-6-11(24)14-9(22)5-3-8-7-2-4-10(23)15-13(7)17(21(12,26)16(8)14)19-20(28-19)18(15)25/h2-5,12,17-20,22-23,25-26H,6H2,1H3
InChI_3D	1S/C21H18O7/c1-27-12-6-11(24)14-9(22)5-3-8-7-2-4-10(23)15-13(7)17(21(12,26)16(8)14)19-20(28-19)18(15)25/h2-5,12,17-20,22-23,25-26H,6H2,1H3/t12-,17+,18+,19+,20-,21+/m0/s1
AuxInfo	1/0/N:21,2,1,4,3,14,6,5,11,12,13,19,9,7,10,8,15,16,17,18,20,24,25,22,26,27,28,23/rA:46cCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2s5;;d5s7;d6;s9;s3d7;s4d10;s7;s13;s9;s10;s15;s16s17;s14;s8s15s19;;d13;s17s18;s11;s12;s16;s20;s19s21;s1;s2;s3;s4;s14;s14;s15;s16;s17;s18;s19;s21;s21;s21;s24;s25;s26;s27;/rC:;1,-1.7321,0;-.5,.866,0;1.5,-2.5981,0;1,0,0;1.5,-.866,0;1,1.7321,0;1.5,.866,0;2.5,-.866,0;3,-1.7321,0;0,1.7321,0;2.5,-2.5981,0;1.5,2.5981,0;2.5,2.5981,0;3,0,0;4,-1.7321,0;4,0,0;4.5,-.866,0;3,1.732,0;2.5,.866,0;5.1066,3.4997,0;1,3.4641,0;5,0,0;-.5,2.5981,0;3,-3.4641,0;5.6445,-2.3306,0;4.25,.866,0;4.3406,2.8569,0;-.25,-.433,0;.5,-1.7321,0;-1,.866,0;1.25,-3.0311,0;2.4132,3.0905,0;2.9698,2.7691,0;3.25,.433,0;3.9132,-2.2245,0;3.75,-.433,0;4.933,-1.116,0;3.383,1.4107,0;4.7852,3.8827,0;5.428,3.1167,0;5.4896,3.8211,0;-1,2.5981,0;3.5,-3.4641,0;5.7313,-2.823,0;4.5,1.299,0;
Duplicates	CHEMBL5191959
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191959.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191959.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191959.sdf