CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185706_s0 (100304)

Formula C₂₁H₁₈O₇

MW 382.37

InChIKey PACGEOWZLGJTSP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.1

logP 3.5068

PSA 120.36

MR 104.269

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -221.16312

PM7_Total_Energy_ev -4888.54383

PM7_Electronic_Energy_ev -39018.93022

PM7_Dipole_Debye 3.99788

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.907

PM7_LUMO_Energy_ev -0.985

PM7_COSMO_Area_square_ang 354.67

PM7_COSMO_Volue_cubic_ang 419.34

PM7_Electron_Affinity_ev 0.985

PM7_Ionization_Energy_ev 8.907

PM7_Energy_Gap_ev 7.922

PM7_Global_Hardness_ev 3.961

PM7_Global_Softness_ev 0.25246149962130776

PM7_Chemical_Potential_ev -4.946

PM7_Electronigativity_ev 4.946

PM7_Back_Donation_Energy_ev -0.99025

PM7_Electrophilicity_ev 3.0879722292350418

OPENEYE_Name (5~{R})-1,4,8,10-tetrahydroxy-5-isopropenyl-3-methoxy-5,6-dihydrobenzo[c]xanthen-7-one

SMILES c1c2c(c(cc1O)O)c(=O)c3c(o2)-c4c(c(c(cc4O)OC)O)C(C3)C(=C)C

Canonical_SMILES COc1cc(O)c2c(c1O)[C@H](Cc1c2oc2cc(O)cc(c2c1=O)O)C(=C)C

InChI 1/C21H18O7/c1-8(2)10-6-11-19(25)17-12(23)4-9(22)5-14(17)28-21(11)18-13(24)7-15(27-3)20(26)16(10)18/h4-5,7,10,22-24,26H,1,6H2,2-3H3

InChI_3D 1S/C21H18O7/c1-8(2)10-6-11-19(25)17-12(23)4-9(22)5-14(17)28-21(11)18-13(24)7-15(27-3)20(26)16(10)18/h4-5,7,10,22-24,26H,1,6H2,2-3H3/t10-/m1/s1

AuxInfo 1/0/N:16,20,21,2,1,18,3,17,8,19,15,10,9,7,11,6,5,4,14,12,13,24,26,25,22,27,28,23/rA:46cCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;;;d4;d1s5;s1d2;d3s4;s2d5;s3;s6d11;s4;s5;d13s14;;d16;s15;s6s17s18;s17;;d14;s7s13;s8;s9;s10;s12;s11s21;s1;s2;s3;s16;s16;s18;s18;s19;s20;s20;s20;s21;s21;s21;s24;s25;s26;s27;/rC:-5.2449,-.9818,0;-6.1156,-2.5002,0;-.874,.5136,0;-1.7617,-.9968,0;-4.3785,-2.5002,0;-.8877,-1.5106,0;-4.3742,-1.4914,0;-6.1156,-1.4914,0;-1.7588,.0143,0;-5.2449,-2.9996,0;;-.0106,-1.0132,0;-2.6308,-1.4988,0;-3.5117,-3.0056,0;-2.6355,-2.5051,0;-.9595,-4.9233,0;-.3107,-4.1623,0;-1.771,-3.0096,0;-.8964,-2.5132,0;.6727,-4.3436,0;1.732,-.0157,0;-3.5161,-4.0056,0;-3.5031,-.9878,0;-6.9831,-.994,0;-2.6216,.5198,0;-5.2438,-3.9996,0;.8508,-1.5211,0;.8705,.4921,0;-5.2449,-.4818,0;-6.5483,-2.7508,0;-.8696,1.0136,0;-1.4512,-4.8326,0;-.7921,-5.3945,0;-1.4521,-3.3947,0;-2.0945,-3.3908,0;-.4033,-2.4304,0;.7634,-3.8519,0;.582,-4.8353,0;1.1644,-4.4343,0;1.4781,-.4464,0;1.9859,.415,0;2.1627,-.2696,0;-7.4154,-1.2452,0;-3.0562,.2725,0;-4.8106,-4.2491,0;.8463,-2.021,0;

Duplicates ChEBI185706_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185706_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185706_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185706_s0.sdf

Formula	C₂₁H₁₈O₇
MW	382.37
InChIKey	PACGEOWZLGJTSP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.1
logP	3.5068
PSA	120.36
MR	104.269
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-221.16312
PM7_Total_Energy_ev	-4888.54383
PM7_Electronic_Energy_ev	-39018.93022
PM7_Dipole_Debye	3.99788
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.907
PM7_LUMO_Energy_ev	-0.985
PM7_COSMO_Area_square_ang	354.67
PM7_COSMO_Volue_cubic_ang	419.34
PM7_Electron_Affinity_ev	0.985
PM7_Ionization_Energy_ev	8.907
PM7_Energy_Gap_ev	7.922
PM7_Global_Hardness_ev	3.961
PM7_Global_Softness_ev	0.25246149962130776
PM7_Chemical_Potential_ev	-4.946
PM7_Electronigativity_ev	4.946
PM7_Back_Donation_Energy_ev	-0.99025
PM7_Electrophilicity_ev	3.0879722292350418
OPENEYE_Name	(5~{R})-1,4,8,10-tetrahydroxy-5-isopropenyl-3-methoxy-5,6-dihydrobenzo[c]xanthen-7-one
SMILES	c1c2c(c(cc1O)O)c(=O)c3c(o2)-c4c(c(c(cc4O)OC)O)C(C3)C(=C)C
Canonical_SMILES	COc1cc(O)c2c(c1O)[C@H](Cc1c2oc2cc(O)cc(c2c1=O)O)C(=C)C
InChI	1/C21H18O7/c1-8(2)10-6-11-19(25)17-12(23)4-9(22)5-14(17)28-21(11)18-13(24)7-15(27-3)20(26)16(10)18/h4-5,7,10,22-24,26H,1,6H2,2-3H3
InChI_3D	1S/C21H18O7/c1-8(2)10-6-11-19(25)17-12(23)4-9(22)5-14(17)28-21(11)18-13(24)7-15(27-3)20(26)16(10)18/h4-5,7,10,22-24,26H,1,6H2,2-3H3/t10-/m1/s1
AuxInfo	1/0/N:16,20,21,2,1,18,3,17,8,19,15,10,9,7,11,6,5,4,14,12,13,24,26,25,22,27,28,23/rA:46cCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;;;d4;d1s5;s1d2;d3s4;s2d5;s3;s6d11;s4;s5;d13s14;;d16;s15;s6s17s18;s17;;d14;s7s13;s8;s9;s10;s12;s11s21;s1;s2;s3;s16;s16;s18;s18;s19;s20;s20;s20;s21;s21;s21;s24;s25;s26;s27;/rC:-5.2449,-.9818,0;-6.1156,-2.5002,0;-.874,.5136,0;-1.7617,-.9968,0;-4.3785,-2.5002,0;-.8877,-1.5106,0;-4.3742,-1.4914,0;-6.1156,-1.4914,0;-1.7588,.0143,0;-5.2449,-2.9996,0;;-.0106,-1.0132,0;-2.6308,-1.4988,0;-3.5117,-3.0056,0;-2.6355,-2.5051,0;-.9595,-4.9233,0;-.3107,-4.1623,0;-1.771,-3.0096,0;-.8964,-2.5132,0;.6727,-4.3436,0;1.732,-.0157,0;-3.5161,-4.0056,0;-3.5031,-.9878,0;-6.9831,-.994,0;-2.6216,.5198,0;-5.2438,-3.9996,0;.8508,-1.5211,0;.8705,.4921,0;-5.2449,-.4818,0;-6.5483,-2.7508,0;-.8696,1.0136,0;-1.4512,-4.8326,0;-.7921,-5.3945,0;-1.4521,-3.3947,0;-2.0945,-3.3908,0;-.4033,-2.4304,0;.7634,-3.8519,0;.582,-4.8353,0;1.1644,-4.4343,0;1.4781,-.4464,0;1.9859,.415,0;2.1627,-.2696,0;-7.4154,-1.2452,0;-3.0562,.2725,0;-4.8106,-4.2491,0;.8463,-2.021,0;
Duplicates	ChEBI185706_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185706_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185706_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185706_s0.sdf