CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4645 (1856)

Formula C₂₁H₁₆O₇

MW 380.35

InChIKey VMEJANRODATDOF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3

logP 3.6287

PSA 83.45

MR 99.7785

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -171.85018

PM7_Total_Energy_ev -4859.90338

PM7_Electronic_Energy_ev -37878.94675

PM7_Dipole_Debye 4.33182

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.822

PM7_LUMO_Energy_ev -1.292

PM7_COSMO_Area_square_ang 356.26

PM7_COSMO_Volue_cubic_ang 411.7

PM7_Electron_Affinity_ev 1.292

PM7_Ionization_Energy_ev 8.822

PM7_Energy_Gap_ev 7.53

PM7_Global_Hardness_ev 3.765

PM7_Global_Softness_ev 0.2656042496679947

PM7_Chemical_Potential_ev -5.057

PM7_Electronigativity_ev 5.057

PM7_Back_Donation_Energy_ev -0.94125

PM7_Electrophilicity_ev 3.3961818061088977

OPENEYE_Name 9-(1,3-benzodioxol-5-yl)-4-hydroxy-6,7-dimethoxy-3~{H}-benzo[f]isobenzofuran-1-one

SMILES c1cc2c(cc1c3c4cc(c(cc4c(c5c3C(=O)OC5)O)OC)OC)OCO2

Canonical_SMILES COc1cc2c(c3ccc4c(c3)OCO4)c3C(=O)OCc3c(c2cc1OC)O

InChI 1/C21H16O7/c1-24-15-6-11-12(7-16(15)25-2)20(22)13-8-26-21(23)19(13)18(11)10-3-4-14-17(5-10)28-9-27-14/h3-7,22H,8-9H2,1-2H3

InChI_3D 1S/C21H16O7/c1-24-15-6-11-12(7-16(15)25-2)20(22)13-8-26-21(23)19(13)18(11)10-3-4-14-17(5-10)28-9-27-14/h3-7,22H,8-9H2,1-2H3

AuxInfo 1/0/N:20,21,1,2,5,3,4,18,19,8,6,7,11,12,14,15,13,9,10,16,17,26,22,27,28,25,23,24/rA:44nCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4s6;s1d5;s6s8;d9;s10;s2;s5d12;s3;s4d14;s7d11;s10;s11;;;;d17;s12s19;s13s19;s17s18;s16;s14s20;s15s21;s1;s2;s3;s4;s5;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s26;/rC:3.4706,-2.7543,0;3.4736,-3.76,0;.8679,-.4978,0;.8679,1.5135,0;1.7344,-2.7491,0;1.7371,0,0;1.7357,1.0057,0;2.6011,-2.2489,0;2.6037,-.4989,0;3.4722,-.0024,0;3.4726,1.0054,0;2.5983,-4.2552,0;1.7275,-3.7491,0;;0,1.0057,0;2.6012,1.5124,0;4.4307,-.3142,0;4.4313,1.3165,0;1.384,-5.3421,0;-.8639,-1.5012,0;-1.732,1.0007,0;4.7394,-1.2654,0;2.3858,-5.2396,0;.9771,-4.4208,0;5.0234,.501,0;2.5999,2.5124,0;-.8653,-.5012,0;-.8675,1.5032,0;3.9036,-2.5043,0;3.9058,-4.0113,0;.8677,-.9978,0;.8679,2.0135,0;1.3023,-2.4976,0;4.2281,1.7733,0;4.8644,1.5664,0;1.4866,-5.8314,0;.9081,-5.4952,0;-.3639,-1.5005,0;-.8632,-2.0012,0;-1.3639,-1.5019,0;-1.9833,1.433,0;-1.4808,.5684,0;-2.1643,.7494,0;2.1665,2.7618,0;

Duplicates ChEBI4645

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4645.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4645.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4645.sdf

Formula	C₂₁H₁₆O₇
MW	380.35
InChIKey	VMEJANRODATDOF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3
logP	3.6287
PSA	83.45
MR	99.7785
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-171.85018
PM7_Total_Energy_ev	-4859.90338
PM7_Electronic_Energy_ev	-37878.94675
PM7_Dipole_Debye	4.33182
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.822
PM7_LUMO_Energy_ev	-1.292
PM7_COSMO_Area_square_ang	356.26
PM7_COSMO_Volue_cubic_ang	411.7
PM7_Electron_Affinity_ev	1.292
PM7_Ionization_Energy_ev	8.822
PM7_Energy_Gap_ev	7.53
PM7_Global_Hardness_ev	3.765
PM7_Global_Softness_ev	0.2656042496679947
PM7_Chemical_Potential_ev	-5.057
PM7_Electronigativity_ev	5.057
PM7_Back_Donation_Energy_ev	-0.94125
PM7_Electrophilicity_ev	3.3961818061088977
OPENEYE_Name	9-(1,3-benzodioxol-5-yl)-4-hydroxy-6,7-dimethoxy-3~{H}-benzo[f]isobenzofuran-1-one
SMILES	c1cc2c(cc1c3c4cc(c(cc4c(c5c3C(=O)OC5)O)OC)OC)OCO2
Canonical_SMILES	COc1cc2c(c3ccc4c(c3)OCO4)c3C(=O)OCc3c(c2cc1OC)O
InChI	1/C21H16O7/c1-24-15-6-11-12(7-16(15)25-2)20(22)13-8-26-21(23)19(13)18(11)10-3-4-14-17(5-10)28-9-27-14/h3-7,22H,8-9H2,1-2H3
InChI_3D	1S/C21H16O7/c1-24-15-6-11-12(7-16(15)25-2)20(22)13-8-26-21(23)19(13)18(11)10-3-4-14-17(5-10)28-9-27-14/h3-7,22H,8-9H2,1-2H3
AuxInfo	1/0/N:20,21,1,2,5,3,4,18,19,8,6,7,11,12,14,15,13,9,10,16,17,26,22,27,28,25,23,24/rA:44nCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4s6;s1d5;s6s8;d9;s10;s2;s5d12;s3;s4d14;s7d11;s10;s11;;;;d17;s12s19;s13s19;s17s18;s16;s14s20;s15s21;s1;s2;s3;s4;s5;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s26;/rC:3.4706,-2.7543,0;3.4736,-3.76,0;.8679,-.4978,0;.8679,1.5135,0;1.7344,-2.7491,0;1.7371,0,0;1.7357,1.0057,0;2.6011,-2.2489,0;2.6037,-.4989,0;3.4722,-.0024,0;3.4726,1.0054,0;2.5983,-4.2552,0;1.7275,-3.7491,0;;0,1.0057,0;2.6012,1.5124,0;4.4307,-.3142,0;4.4313,1.3165,0;1.384,-5.3421,0;-.8639,-1.5012,0;-1.732,1.0007,0;4.7394,-1.2654,0;2.3858,-5.2396,0;.9771,-4.4208,0;5.0234,.501,0;2.5999,2.5124,0;-.8653,-.5012,0;-.8675,1.5032,0;3.9036,-2.5043,0;3.9058,-4.0113,0;.8677,-.9978,0;.8679,2.0135,0;1.3023,-2.4976,0;4.2281,1.7733,0;4.8644,1.5664,0;1.4866,-5.8314,0;.9081,-5.4952,0;-.3639,-1.5005,0;-.8632,-2.0012,0;-1.3639,-1.5019,0;-1.9833,1.433,0;-1.4808,.5684,0;-2.1643,.7494,0;2.1665,2.7618,0;
Duplicates	ChEBI4645
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4645.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4645.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4645.sdf