CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2925 (914)

Formula C₃₁H₂₄O₁₀

MW 556.52

InChIKey DVSATZLPJVYIRI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 41

Number_Rings 6

Number_Bonds 70

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.09

logP 5.6322

PSA 148.8

MR 154.451

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -302.0471

PM7_Total_Energy_ev -7083.0473

PM7_Electronic_Energy_ev -69010.72596

PM7_Dipole_Debye 6.4357

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.241

PM7_LUMO_Energy_ev -0.895

PM7_COSMO_Area_square_ang 495.54

PM7_COSMO_Volue_cubic_ang 604.46

PM7_Electron_Affinity_ev 0.895

PM7_Ionization_Energy_ev 8.241

PM7_Energy_Gap_ev 7.346

PM7_Global_Hardness_ev 3.673

PM7_Global_Softness_ev 0.27225701061802343

PM7_Chemical_Potential_ev -4.568

PM7_Electronigativity_ev 4.568

PM7_Back_Donation_Energy_ev -0.91825

PM7_Electrophilicity_ev 2.840542335965151

OPENEYE_Name 7-(5,6-dihydroxy-8-methoxy-2-methyl-4-oxo-benzo[g]chromen-10-yl)-5-hydroxy-6,8-dimethoxy-2-methyl-benzo[g]chromen-4-one

SMILES c1c2cc(c(c(c2c(c3c1oc(cc3=O)C)O)OC)c4c5cc(cc(c5c(c6c4oc(cc6=O)C)O)O)OC)OC

Canonical_SMILES COc1cc(O)c2c(c1)c(c1c(OC)cc3c(c1OC)c(O)c1c(c3)oc(cc1=O)C)c1c(c2O)c(=O)cc(o1)C

InChI 1/C31H24O10/c1-12-6-17(32)25-21(40-12)9-14-8-20(38-4)27(30(39-5)22(14)28(25)35)24-16-10-15(37-3)11-19(34)23(16)29(36)26-18(33)7-13(2)41-31(24)26/h6-11,34-36H,1-5H3

InChI_3D 1S/C31H24O10/c1-12-6-17(32)25-21(40-12)9-14-8-20(38-4)27(30(39-5)22(14)28(25)35)24-16-10-15(37-3)11-19(34)23(16)29(36)26-18(33)7-13(2)41-31(24)26/h6-11,34-36H,1-5H3

AuxInfo 1/0/N:27,28,29,30,31,21,22,2,1,3,4,25,26,5,15,6,23,24,17,16,13,7,8,9,11,12,10,19,20,18,14,32,33,36,37,38,39,40,41,34,35/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;d3;s5;s6;s6;s9;;;s1d11;d9s12;s3d4;d2s10;s4d8;s7d10;d7s11;s8d12;;;s11s21;s12s22;d21;d22;s25;s26;;;;d23;d24;s13s25;s14s26;s17;s19;s20;s15s29;s16s30;s18s31;s1;s2;s3;s4;s21;s22;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s36;s37;s38;/rC:-2.6116,-1.5073,0;-.8732,-1.5097,0;.6472,2.3797,0;1.5205,3.8894,0;-1.7416,-1.0087,0;1.5145,1.8768,0;-1.7419,-.0006,0;2.3885,2.3792,0;1.5161,.874,0;;-3.4796,-.0028,0;3.253,.8718,0;-3.4783,-1.0084,0;2.3807,.3715,0;.6464,3.3871,0;.0004,-1.0081,0;2.3952,3.3844,0;-.8739,.5065,0;-2.6142,.5039,0;3.2607,1.8746,0;-5.2154,-.0028,0;4.1185,-.6328,0;-4.3475,.505,0;4.126,.3727,0;-5.2154,-1.0084,0;3.2469,-1.1342,0;-6.0807,-1.5096,0;3.2439,-2.1342,0;-.2187,4.8876,0;.8649,-2.509,0;-1.7438,2.755,0;-4.3475,1.505,0;4.9928,.8713,0;-4.3475,-1.5062,0;2.3826,-.6301,0;3.2629,3.8816,0;-2.6169,1.5039,0;4.1289,2.3709,0;-.2193,3.8876,0;.8659,-1.509,0;-.8769,2.2565,0;-2.6121,-2.0073,0;-.8737,-2.0097,0;.2141,2.13,0;1.5209,4.3894,0;-5.6491,.2459,0;4.5504,-.8848,0;-5.8301,-1.9423,0;-6.3313,-1.077,0;-6.5134,-1.7602,0;3.7439,-2.1357,0;2.7439,-2.1327,0;3.2424,-2.6342,0;.2813,4.8873,0;-.7187,4.8879,0;-.2184,5.3876,0;1.3649,-2.5095,0;.3649,-2.5085,0;.8644,-3.009,0;-1.9931,2.3216,0;-1.4946,3.1884,0;-2.1773,3.0042,0;3.6951,3.6301,0;-3.0506,1.7527,0;4.5608,2.1191,0;

Duplicates ChEBI2925

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2925.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2925.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2925.sdf

Formula	C₃₁H₂₄O₁₀
MW	556.52
InChIKey	DVSATZLPJVYIRI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	41
Number_Rings	6
Number_Bonds	70
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.09
logP	5.6322
PSA	148.8
MR	154.451
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-302.0471
PM7_Total_Energy_ev	-7083.0473
PM7_Electronic_Energy_ev	-69010.72596
PM7_Dipole_Debye	6.4357
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.241
PM7_LUMO_Energy_ev	-0.895
PM7_COSMO_Area_square_ang	495.54
PM7_COSMO_Volue_cubic_ang	604.46
PM7_Electron_Affinity_ev	0.895
PM7_Ionization_Energy_ev	8.241
PM7_Energy_Gap_ev	7.346
PM7_Global_Hardness_ev	3.673
PM7_Global_Softness_ev	0.27225701061802343
PM7_Chemical_Potential_ev	-4.568
PM7_Electronigativity_ev	4.568
PM7_Back_Donation_Energy_ev	-0.91825
PM7_Electrophilicity_ev	2.840542335965151
OPENEYE_Name	7-(5,6-dihydroxy-8-methoxy-2-methyl-4-oxo-benzo[g]chromen-10-yl)-5-hydroxy-6,8-dimethoxy-2-methyl-benzo[g]chromen-4-one
SMILES	c1c2cc(c(c(c2c(c3c1oc(cc3=O)C)O)OC)c4c5cc(cc(c5c(c6c4oc(cc6=O)C)O)O)OC)OC
Canonical_SMILES	COc1cc(O)c2c(c1)c(c1c(OC)cc3c(c1OC)c(O)c1c(c3)oc(cc1=O)C)c1c(c2O)c(=O)cc(o1)C
InChI	1/C31H24O10/c1-12-6-17(32)25-21(40-12)9-14-8-20(38-4)27(30(39-5)22(14)28(25)35)24-16-10-15(37-3)11-19(34)23(16)29(36)26-18(33)7-13(2)41-31(24)26/h6-11,34-36H,1-5H3
InChI_3D	1S/C31H24O10/c1-12-6-17(32)25-21(40-12)9-14-8-20(38-4)27(30(39-5)22(14)28(25)35)24-16-10-15(37-3)11-19(34)23(16)29(36)26-18(33)7-13(2)41-31(24)26/h6-11,34-36H,1-5H3
AuxInfo	1/0/N:27,28,29,30,31,21,22,2,1,3,4,25,26,5,15,6,23,24,17,16,13,7,8,9,11,12,10,19,20,18,14,32,33,36,37,38,39,40,41,34,35/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;d3;s5;s6;s6;s9;;;s1d11;d9s12;s3d4;d2s10;s4d8;s7d10;d7s11;s8d12;;;s11s21;s12s22;d21;d22;s25;s26;;;;d23;d24;s13s25;s14s26;s17;s19;s20;s15s29;s16s30;s18s31;s1;s2;s3;s4;s21;s22;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s36;s37;s38;/rC:-2.6116,-1.5073,0;-.8732,-1.5097,0;.6472,2.3797,0;1.5205,3.8894,0;-1.7416,-1.0087,0;1.5145,1.8768,0;-1.7419,-.0006,0;2.3885,2.3792,0;1.5161,.874,0;;-3.4796,-.0028,0;3.253,.8718,0;-3.4783,-1.0084,0;2.3807,.3715,0;.6464,3.3871,0;.0004,-1.0081,0;2.3952,3.3844,0;-.8739,.5065,0;-2.6142,.5039,0;3.2607,1.8746,0;-5.2154,-.0028,0;4.1185,-.6328,0;-4.3475,.505,0;4.126,.3727,0;-5.2154,-1.0084,0;3.2469,-1.1342,0;-6.0807,-1.5096,0;3.2439,-2.1342,0;-.2187,4.8876,0;.8649,-2.509,0;-1.7438,2.755,0;-4.3475,1.505,0;4.9928,.8713,0;-4.3475,-1.5062,0;2.3826,-.6301,0;3.2629,3.8816,0;-2.6169,1.5039,0;4.1289,2.3709,0;-.2193,3.8876,0;.8659,-1.509,0;-.8769,2.2565,0;-2.6121,-2.0073,0;-.8737,-2.0097,0;.2141,2.13,0;1.5209,4.3894,0;-5.6491,.2459,0;4.5504,-.8848,0;-5.8301,-1.9423,0;-6.3313,-1.077,0;-6.5134,-1.7602,0;3.7439,-2.1357,0;2.7439,-2.1327,0;3.2424,-2.6342,0;.2813,4.8873,0;-.7187,4.8879,0;-.2184,5.3876,0;1.3649,-2.5095,0;.3649,-2.5085,0;.8644,-3.009,0;-1.9931,2.3216,0;-1.4946,3.1884,0;-2.1773,3.0042,0;3.6951,3.6301,0;-3.0506,1.7527,0;4.5608,2.1191,0;
Duplicates	ChEBI2925
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2925.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2925.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2925.sdf