CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185843 (100430)

Formula C₂₆H₂₄O₅

MW 416.47

InChIKey JANOATQYNVFIDV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.31

logP 5.837

PSA 57.9

MR 122.654

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.69954

PM7_Total_Energy_ev -4992.68126

PM7_Electronic_Energy_ev -42323.46646

PM7_Dipole_Debye 3.31761

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.642

PM7_LUMO_Energy_ev -0.558

PM7_COSMO_Area_square_ang 421.98

PM7_COSMO_Volue_cubic_ang 493.07

PM7_Electron_Affinity_ev 0.558

PM7_Ionization_Energy_ev 8.642

PM7_Energy_Gap_ev 8.084

PM7_Global_Hardness_ev 4.042

PM7_Global_Softness_ev 0.24740227610094012

PM7_Chemical_Potential_ev -4.6

PM7_Electronigativity_ev 4.6

PM7_Back_Donation_Energy_ev -1.0105

PM7_Electrophilicity_ev 2.6175160811479468

OPENEYE_Name 7-(5-methoxy-2,2-dimethyl-chromen-6-yl)-2,2-dimethyl-pyrano[3,2-g]chromen-6-one

SMILES c1cc2c(c(c1c3coc4cc5c(cc4c3=O)C=CC(O5)(C)C)OC)C=CC(O2)(C)C

Canonical_SMILES COc1c2C=CC(Oc2ccc1c1coc2c(c1=O)cc1c(c2)OC(C=C1)(C)C)(C)C

InChI 1/C26H24O5/c1-25(2)10-8-15-12-18-22(13-21(15)31-25)29-14-19(23(18)27)16-6-7-20-17(24(16)28-5)9-11-26(3,4)30-20/h6-14H,1-5H3

InChI_3D 1S/C26H24O5/c1-25(2)10-8-15-12-18-22(13-21(15)31-25)29-14-19(23(18)27)16-6-7-20-17(24(16)28-5)9-11-26(3,4)30-20/h6-14H,1-5H3

AuxInfo 1/0/N:22,23,24,25,26,1,2,13,14,15,16,3,4,17,6,5,8,7,18,9,10,11,19,12,20,21,27,31,28,29,30/E:(1,2)(3,4)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s3;;s2d8;d4s6;s4d7;d5s8;s6;s8;d13;d14;;s5d17;s7s18;s15;s16;s20;s20;s21;s21;;d19;s11s17;s9s21;s10s20;s12s26;s1;s2;s3;s4;s13;s14;s15;s16;s17;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:-2.3883,.3665,0;-3.263,.8629,0;2.6012,.5067,0;2.6038,-1.5045,0;-1.5181,.8706,0;3.4735,.0022,0;1.7358,0,0;-2.3872,2.3734,0;-3.2592,1.8699,0;3.4738,-1.0059,0;1.7371,-1.0056,0;-1.5224,1.8712,0;4.3415,.5093,0;-2.3872,3.3749,0;5.2154,.0028,0;-3.2574,3.8803,0;0,-1.0056,0;;.8679,.5078,0;5.2158,-1.0053,0;-4.1294,3.3767,0;6.9394,-.7023,0;5.8119,-2.6506,0;-5.8532,3.0749,0;-4.4709,4.3165,0;-.0086,3.7476,0;.8679,1.5078,0;.8679,-1.5034,0;-4.1313,2.3676,0;4.3422,-1.5069,0;-.0077,2.7476,0;-2.3861,-.1335,0;-3.6956,.6121,0;2.5999,1.0067,0;2.6033,-2.0045,0;4.3406,1.0093,0;-1.9539,3.6243,0;5.6486,.2525,0;-3.2567,4.3803,0;-.4327,-1.2562,0;6.8528,-.2099,0;7.0259,-1.1948,0;7.4318,-.6158,0;6.282,-2.4803,0;5.3418,-2.821,0;5.9823,-3.1207,0;-5.7669,2.5824,0;-5.9394,3.5674,0;-6.3457,2.9887,0;-4.9408,4.1458,0;-4.0009,4.4873,0;-4.6416,4.7865,0;-.5086,3.7472,0;.4914,3.7481,0;-.0091,4.2476,0;

Duplicates ChEBI185843

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185843.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185843.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185843.sdf

Formula	C₂₆H₂₄O₅
MW	416.47
InChIKey	JANOATQYNVFIDV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.31
logP	5.837
PSA	57.9
MR	122.654
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.69954
PM7_Total_Energy_ev	-4992.68126
PM7_Electronic_Energy_ev	-42323.46646
PM7_Dipole_Debye	3.31761
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.642
PM7_LUMO_Energy_ev	-0.558
PM7_COSMO_Area_square_ang	421.98
PM7_COSMO_Volue_cubic_ang	493.07
PM7_Electron_Affinity_ev	0.558
PM7_Ionization_Energy_ev	8.642
PM7_Energy_Gap_ev	8.084
PM7_Global_Hardness_ev	4.042
PM7_Global_Softness_ev	0.24740227610094012
PM7_Chemical_Potential_ev	-4.6
PM7_Electronigativity_ev	4.6
PM7_Back_Donation_Energy_ev	-1.0105
PM7_Electrophilicity_ev	2.6175160811479468
OPENEYE_Name	7-(5-methoxy-2,2-dimethyl-chromen-6-yl)-2,2-dimethyl-pyrano[3,2-g]chromen-6-one
SMILES	c1cc2c(c(c1c3coc4cc5c(cc4c3=O)C=CC(O5)(C)C)OC)C=CC(O2)(C)C
Canonical_SMILES	COc1c2C=CC(Oc2ccc1c1coc2c(c1=O)cc1c(c2)OC(C=C1)(C)C)(C)C
InChI	1/C26H24O5/c1-25(2)10-8-15-12-18-22(13-21(15)31-25)29-14-19(23(18)27)16-6-7-20-17(24(16)28-5)9-11-26(3,4)30-20/h6-14H,1-5H3
InChI_3D	1S/C26H24O5/c1-25(2)10-8-15-12-18-22(13-21(15)31-25)29-14-19(23(18)27)16-6-7-20-17(24(16)28-5)9-11-26(3,4)30-20/h6-14H,1-5H3
AuxInfo	1/0/N:22,23,24,25,26,1,2,13,14,15,16,3,4,17,6,5,8,7,18,9,10,11,19,12,20,21,27,31,28,29,30/E:(1,2)(3,4)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s3;;s2d8;d4s6;s4d7;d5s8;s6;s8;d13;d14;;s5d17;s7s18;s15;s16;s20;s20;s21;s21;;d19;s11s17;s9s21;s10s20;s12s26;s1;s2;s3;s4;s13;s14;s15;s16;s17;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:-2.3883,.3665,0;-3.263,.8629,0;2.6012,.5067,0;2.6038,-1.5045,0;-1.5181,.8706,0;3.4735,.0022,0;1.7358,0,0;-2.3872,2.3734,0;-3.2592,1.8699,0;3.4738,-1.0059,0;1.7371,-1.0056,0;-1.5224,1.8712,0;4.3415,.5093,0;-2.3872,3.3749,0;5.2154,.0028,0;-3.2574,3.8803,0;0,-1.0056,0;;.8679,.5078,0;5.2158,-1.0053,0;-4.1294,3.3767,0;6.9394,-.7023,0;5.8119,-2.6506,0;-5.8532,3.0749,0;-4.4709,4.3165,0;-.0086,3.7476,0;.8679,1.5078,0;.8679,-1.5034,0;-4.1313,2.3676,0;4.3422,-1.5069,0;-.0077,2.7476,0;-2.3861,-.1335,0;-3.6956,.6121,0;2.5999,1.0067,0;2.6033,-2.0045,0;4.3406,1.0093,0;-1.9539,3.6243,0;5.6486,.2525,0;-3.2567,4.3803,0;-.4327,-1.2562,0;6.8528,-.2099,0;7.0259,-1.1948,0;7.4318,-.6158,0;6.282,-2.4803,0;5.3418,-2.821,0;5.9823,-3.1207,0;-5.7669,2.5824,0;-5.9394,3.5674,0;-6.3457,2.9887,0;-4.9408,4.1458,0;-4.0009,4.4873,0;-4.6416,4.7865,0;-.5086,3.7472,0;.4914,3.7481,0;-.0091,4.2476,0;
Duplicates	ChEBI185843
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185843.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185843.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185843.sdf