CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187004 (101465)

Formula C₂₁H₁₆O₈

MW 396.35

InChIKey AVRDKCAQWAUXJA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.9

logP 3.9607

PSA 89.5

MR 103.231

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -168.15019

PM7_Total_Energy_ev -5153.2631

PM7_Electronic_Energy_ev -40315.20932

PM7_Dipole_Debye 4.32623

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.449

PM7_LUMO_Energy_ev -0.813

PM7_COSMO_Area_square_ang 372.63

PM7_COSMO_Volue_cubic_ang 421.64

PM7_Electron_Affinity_ev 0.813

PM7_Ionization_Energy_ev 8.449

PM7_Energy_Gap_ev 7.636

PM7_Global_Hardness_ev 3.818

PM7_Global_Softness_ev 0.26191723415400736

PM7_Chemical_Potential_ev -4.631

PM7_Electronigativity_ev 4.631

PM7_Back_Donation_Energy_ev -0.9545

PM7_Electrophilicity_ev 2.80855958617077

OPENEYE_Name 2-(1,3-benzodioxol-5-yl)-3,5,6-trimethoxy-furo[2,3-h]chromen-4-one

SMILES c1cc2c(cc1c3c(c(=O)c4c(o3)c5ccoc5c(c4OC)OC)OC)OCO2

Canonical_SMILES COc1c(oc2c(c1=O)c(OC)c(c1c2cco1)OC)c1ccc2c(c1)OCO2

InChI 1/C21H16O8/c1-23-19-14-15(22)20(24-2)16(10-4-5-12-13(8-10)28-9-27-12)29-17(14)11-6-7-26-18(11)21(19)25-3/h4-8H,9H2,1-3H3

InChI_3D 1S/C21H16O8/c1-23-19-14-15(22)20(24-2)16(10-4-5-12-13(8-10)28-9-27-12)29-17(14)11-6-7-26-18(11)21(19)25-3/h4-8H,9H2,1-3H3

AuxInfo 1/0/N:19,21,20,1,2,3,5,4,18,7,6,10,11,8,16,15,12,9,13,17,14,22,27,29,28,23,25,26,24/rA:45nCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHH/rB:d1;;;d3;s3;s1d4;;d6;s2;s4d10;s6d8;s8;s9d13;s7;s8;d15s16;;;;;d16;s5s9;s12s15;s10s18;s11s18;s13s19;s14s20;s17s21;s1;s2;s3;s4;s5;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:-1.7378,.9989,0;-2.6124,1.4954,0;2.814,2.4976,0;-.8718,2.5037,0;3.817,2.5999,0;2.6012,1.5124,0;-.8675,1.5031,0;1.7371,0,0;3.4726,1.0054,0;-2.608,2.501,0;-1.7366,3.0059,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4748,.0022,0;0,1.0056,0;.8679,-.4978,0;;-2.9492,4.0945,0;1.7375,-2.7488,0;4.3413,-1.4975,0;-.8639,-1.5012,0;.8676,-1.4978,0;4.224,1.6775,0;.8679,1.5134,0;-3.3572,3.1739,0;-1.9474,3.9907,0;2.6036,-2.2489,0;4.341,-.4975,0;-.8653,-.5012,0;-1.7356,.4989,0;-3.045,1.2447,0;2.4806,2.8702,0;-.439,2.7541,0;4.0684,3.0321,0;-3.4249,4.2482,0;-2.8459,4.5837,0;1.4876,-2.3158,0;1.9875,-3.1818,0;1.3045,-2.9987,0;4.8413,-1.4973,0;3.8413,-1.4977,0;4.3415,-1.9975,0;-.3639,-1.5005,0;-1.3639,-1.5019,0;-.8632,-2.0012,0;

Duplicates ChEBI187004

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187004.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187004.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187004.sdf

Formula	C₂₁H₁₆O₈
MW	396.35
InChIKey	AVRDKCAQWAUXJA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.9
logP	3.9607
PSA	89.5
MR	103.231
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-168.15019
PM7_Total_Energy_ev	-5153.2631
PM7_Electronic_Energy_ev	-40315.20932
PM7_Dipole_Debye	4.32623
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.449
PM7_LUMO_Energy_ev	-0.813
PM7_COSMO_Area_square_ang	372.63
PM7_COSMO_Volue_cubic_ang	421.64
PM7_Electron_Affinity_ev	0.813
PM7_Ionization_Energy_ev	8.449
PM7_Energy_Gap_ev	7.636
PM7_Global_Hardness_ev	3.818
PM7_Global_Softness_ev	0.26191723415400736
PM7_Chemical_Potential_ev	-4.631
PM7_Electronigativity_ev	4.631
PM7_Back_Donation_Energy_ev	-0.9545
PM7_Electrophilicity_ev	2.80855958617077
OPENEYE_Name	2-(1,3-benzodioxol-5-yl)-3,5,6-trimethoxy-furo[2,3-h]chromen-4-one
SMILES	c1cc2c(cc1c3c(c(=O)c4c(o3)c5ccoc5c(c4OC)OC)OC)OCO2
Canonical_SMILES	COc1c(oc2c(c1=O)c(OC)c(c1c2cco1)OC)c1ccc2c(c1)OCO2
InChI	1/C21H16O8/c1-23-19-14-15(22)20(24-2)16(10-4-5-12-13(8-10)28-9-27-12)29-17(14)11-6-7-26-18(11)21(19)25-3/h4-8H,9H2,1-3H3
InChI_3D	1S/C21H16O8/c1-23-19-14-15(22)20(24-2)16(10-4-5-12-13(8-10)28-9-27-12)29-17(14)11-6-7-26-18(11)21(19)25-3/h4-8H,9H2,1-3H3
AuxInfo	1/0/N:19,21,20,1,2,3,5,4,18,7,6,10,11,8,16,15,12,9,13,17,14,22,27,29,28,23,25,26,24/rA:45nCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHH/rB:d1;;;d3;s3;s1d4;;d6;s2;s4d10;s6d8;s8;s9d13;s7;s8;d15s16;;;;;d16;s5s9;s12s15;s10s18;s11s18;s13s19;s14s20;s17s21;s1;s2;s3;s4;s5;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:-1.7378,.9989,0;-2.6124,1.4954,0;2.814,2.4976,0;-.8718,2.5037,0;3.817,2.5999,0;2.6012,1.5124,0;-.8675,1.5031,0;1.7371,0,0;3.4726,1.0054,0;-2.608,2.501,0;-1.7366,3.0059,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4748,.0022,0;0,1.0056,0;.8679,-.4978,0;;-2.9492,4.0945,0;1.7375,-2.7488,0;4.3413,-1.4975,0;-.8639,-1.5012,0;.8676,-1.4978,0;4.224,1.6775,0;.8679,1.5134,0;-3.3572,3.1739,0;-1.9474,3.9907,0;2.6036,-2.2489,0;4.341,-.4975,0;-.8653,-.5012,0;-1.7356,.4989,0;-3.045,1.2447,0;2.4806,2.8702,0;-.439,2.7541,0;4.0684,3.0321,0;-3.4249,4.2482,0;-2.8459,4.5837,0;1.4876,-2.3158,0;1.9875,-3.1818,0;1.3045,-2.9987,0;4.8413,-1.4973,0;3.8413,-1.4977,0;4.3415,-1.9975,0;-.3639,-1.5005,0;-1.3639,-1.5019,0;-.8632,-2.0012,0;
Duplicates	ChEBI187004
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187004.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187004.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187004.sdf