CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8522 (3838)

Formula C₂₁H₁₄O₈

MW 394.34

InChIKey SPDGJRPFXFRCMO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 29

Number_Rings 6

Number_Bonds 48

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.87

logP 3.3488

PSA 92.68

MR 99.3495

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -196.64003

PM7_Total_Energy_ev -5127.82859

PM7_Electronic_Energy_ev -39847.81684

PM7_Dipole_Debye 6.97048

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.628

PM7_LUMO_Energy_ev -1.123

PM7_COSMO_Area_square_ang 355.35

PM7_COSMO_Volue_cubic_ang 407.59

PM7_Electron_Affinity_ev 1.123

PM7_Ionization_Energy_ev 8.628

PM7_Energy_Gap_ev 7.505

PM7_Global_Hardness_ev 3.7525

PM7_Global_Softness_ev 0.2664890073284477

PM7_Chemical_Potential_ev -4.8755

PM7_Electronigativity_ev 4.8755

PM7_Back_Donation_Energy_ev -0.938125

PM7_Electrophilicity_ev 3.167288507661559

OPENEYE_Name 9-(6-hydroxy-1,3-benzodioxol-5-yl)-4-methoxy-8~{H}-isobenzofuro[6,5-f][1,3]benzodioxol-6-one

SMILES c1c2c(cc3c(c2OC)OCO3)c(c4c1C(=O)OC4)c5cc6c(cc5O)OCO6

Canonical_SMILES COc1c2OCOc2cc2c1cc1C(=O)OCc1c2c1cc2OCOc2cc1O

InChI 1/C21H14O8/c1-24-19-10-2-11-13(6-25-21(11)23)18(9(10)3-17-20(19)29-8-28-17)12-4-15-16(5-14(12)22)27-7-26-15/h2-5,22H,6-8H2,1H3

InChI_3D 1S/C21H14O8/c1-24-19-10-2-11-13(6-25-21(11)23)18(9(10)3-17-20(19)29-8-28-17)12-4-15-16(5-14(12)22)27-7-26-15/h2-5,22H,6-8H2,1H3

AuxInfo 1/0/N:21,1,2,3,4,18,20,19,6,5,9,7,10,15,12,13,11,8,16,14,17,28,22,29,27,24,25,23,26/rA:43nCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHH/rB:;;;d1;s2s5;d3;d6s7;s1;s8d9;d2;s3;s4d12;s11;d4s7;s5d14;s9;s10;;;;d17;s11s19;s12s20;s13s20;s14s19;s17s18;s15;s16s21;s1;s2;s3;s4;s18;s18;s19;s19;s20;s20;s21;s21;s21;s28;/rC:-4.162,1.0324,0;-2.4289,-.9912,0;-3.2871,-3.2345,0;-5.0311,-4.2372,0;-3.2914,.523,0;-3.2957,-.4858,0;-4.1601,-2.7352,0;-4.162,-.9852,0;-5.0327,.5285,0;-5.0327,-.4858,0;-1.5555,-.4928,0;-3.2948,-4.2402,0;-4.1679,-4.7422,0;-1.5481,.5155,0;-5.032,-3.2365,0;-2.4204,1.0264,0;-5.9974,.8422,0;-5.9975,-.7992,0;;-2.9589,-5.8348,0;-1.55,2.5239,0;-6.3063,1.7933,0;-.5987,-.8115,0;-2.5478,-4.9155,0;-3.9604,-5.7277,0;-.5868,.82,0;-6.5938,.0214,0;-5.8979,-2.7362,0;-2.4175,2.0264,0;-4.1608,1.5324,0;-2.4312,-1.4912,0;-2.8537,-2.9853,0;-5.4647,-4.4861,0;-5.7941,-1.256,0;-6.4305,-1.0492,0;.374,.3319,0;.3691,-.3373,0;-2.4837,-5.9901,0;-3.0638,-6.3237,0;-1.3013,2.0902,0;-1.7988,2.9576,0;-1.1163,2.7726,0;-6.331,-2.986,0;

Duplicates ChEBI8522

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8522.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8522.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8522.sdf

Formula	C₂₁H₁₄O₈
MW	394.34
InChIKey	SPDGJRPFXFRCMO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	29
Number_Rings	6
Number_Bonds	48
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.87
logP	3.3488
PSA	92.68
MR	99.3495
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-196.64003
PM7_Total_Energy_ev	-5127.82859
PM7_Electronic_Energy_ev	-39847.81684
PM7_Dipole_Debye	6.97048
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.628
PM7_LUMO_Energy_ev	-1.123
PM7_COSMO_Area_square_ang	355.35
PM7_COSMO_Volue_cubic_ang	407.59
PM7_Electron_Affinity_ev	1.123
PM7_Ionization_Energy_ev	8.628
PM7_Energy_Gap_ev	7.505
PM7_Global_Hardness_ev	3.7525
PM7_Global_Softness_ev	0.2664890073284477
PM7_Chemical_Potential_ev	-4.8755
PM7_Electronigativity_ev	4.8755
PM7_Back_Donation_Energy_ev	-0.938125
PM7_Electrophilicity_ev	3.167288507661559
OPENEYE_Name	9-(6-hydroxy-1,3-benzodioxol-5-yl)-4-methoxy-8~{H}-isobenzofuro[6,5-f][1,3]benzodioxol-6-one
SMILES	c1c2c(cc3c(c2OC)OCO3)c(c4c1C(=O)OC4)c5cc6c(cc5O)OCO6
Canonical_SMILES	COc1c2OCOc2cc2c1cc1C(=O)OCc1c2c1cc2OCOc2cc1O
InChI	1/C21H14O8/c1-24-19-10-2-11-13(6-25-21(11)23)18(9(10)3-17-20(19)29-8-28-17)12-4-15-16(5-14(12)22)27-7-26-15/h2-5,22H,6-8H2,1H3
InChI_3D	1S/C21H14O8/c1-24-19-10-2-11-13(6-25-21(11)23)18(9(10)3-17-20(19)29-8-28-17)12-4-15-16(5-14(12)22)27-7-26-15/h2-5,22H,6-8H2,1H3
AuxInfo	1/0/N:21,1,2,3,4,18,20,19,6,5,9,7,10,15,12,13,11,8,16,14,17,28,22,29,27,24,25,23,26/rA:43nCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHH/rB:;;;d1;s2s5;d3;d6s7;s1;s8d9;d2;s3;s4d12;s11;d4s7;s5d14;s9;s10;;;;d17;s11s19;s12s20;s13s20;s14s19;s17s18;s15;s16s21;s1;s2;s3;s4;s18;s18;s19;s19;s20;s20;s21;s21;s21;s28;/rC:-4.162,1.0324,0;-2.4289,-.9912,0;-3.2871,-3.2345,0;-5.0311,-4.2372,0;-3.2914,.523,0;-3.2957,-.4858,0;-4.1601,-2.7352,0;-4.162,-.9852,0;-5.0327,.5285,0;-5.0327,-.4858,0;-1.5555,-.4928,0;-3.2948,-4.2402,0;-4.1679,-4.7422,0;-1.5481,.5155,0;-5.032,-3.2365,0;-2.4204,1.0264,0;-5.9974,.8422,0;-5.9975,-.7992,0;;-2.9589,-5.8348,0;-1.55,2.5239,0;-6.3063,1.7933,0;-.5987,-.8115,0;-2.5478,-4.9155,0;-3.9604,-5.7277,0;-.5868,.82,0;-6.5938,.0214,0;-5.8979,-2.7362,0;-2.4175,2.0264,0;-4.1608,1.5324,0;-2.4312,-1.4912,0;-2.8537,-2.9853,0;-5.4647,-4.4861,0;-5.7941,-1.256,0;-6.4305,-1.0492,0;.374,.3319,0;.3691,-.3373,0;-2.4837,-5.9901,0;-3.0638,-6.3237,0;-1.3013,2.0902,0;-1.7988,2.9576,0;-1.1163,2.7726,0;-6.331,-2.986,0;
Duplicates	ChEBI8522
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8522.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8522.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8522.sdf