CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179725 (95670)

Formula C₃₀H₃₂O₇

MW 504.58

InChIKey HHAZEOQNUWGOLG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 3.44

logP 6.7018

PSA 120.36

MR 147.414

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -233.86725

PM7_Total_Energy_ev -6183.14215

PM7_Electronic_Energy_ev -61022.92635

PM7_Dipole_Debye 4.76404

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.798

PM7_LUMO_Energy_ev -1.071

PM7_COSMO_Area_square_ang 465.98

PM7_COSMO_Volue_cubic_ang 615.95

PM7_Electron_Affinity_ev 1.071

PM7_Ionization_Energy_ev 8.798

PM7_Energy_Gap_ev 7.727

PM7_Global_Hardness_ev 3.8635

PM7_Global_Softness_ev 0.2588326646822829

PM7_Chemical_Potential_ev -4.9345

PM7_Electronigativity_ev 4.9345

PM7_Back_Donation_Energy_ev -0.965875

PM7_Electrophilicity_ev 3.1511958392649153

OPENEYE_Name 2-(3,4-dihydroxyphenyl)-6-[(2~{E})-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxy-8,8-dimethyl-pyrano[2,3-h]chromen-4-one

SMILES c1cc(c(cc1c2c(c(=O)c3c(o2)c4c(c(c3O)CC=C(C)CCC=C(C)C)OC(C=C4)(C)C)O)O)O

Canonical_SMILES C/C(=CCc1c2OC(C)(C)C=Cc2c2c(c1O)c(=O)c(c(o2)c1ccc(c(c1)O)O)O)/CCC=C(C)C

InChI 1/C30H32O7/c1-16(2)7-6-8-17(3)9-11-19-24(33)23-25(34)26(35)27(18-10-12-21(31)22(32)15-18)36-29(23)20-13-14-30(4,5)37-28(19)20/h7,9-10,12-15,31-33,35H,6,8,11H2,1-5H3

InChI_3D 1S/C30H32O7/c1-16(2)7-6-8-17(3)9-11-19-24(33)23-25(34)26(35)27(18-10-12-21(31)22(32)15-18)36-29(23)20-13-14-30(4,5)37-28(19)20/h7,9-10,12-15,31-33,35H,6,8,11H2,1-5H3/b17-9+

AuxInfo 1/0/N:24,25,23,26,27,29,19,30,18,1,28,2,13,14,3,21,20,4,7,5,10,11,6,12,16,17,15,9,8,22,34,35,36,31,37,32,33/E:(1,2)(4,5)/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;d5s6;s5d7;s2;s3d10;d6s7;s5;d13;s4;s6;d15s16;;;w18;d19;s14;s20;s21;s21;s22;s22;s7s18;s19;s20s29;d16;s8s15;s9s22;s10;s11;s12;s17;s1;s2;s3;s13;s14;s18;s19;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s34;s35;s36;s37;/rC:.4855,-2.6065,0;-.0164,-3.4714,0;-1.0127,-1.7313,0;-.0076,-1.7364,0;3.0202,-.024,0;1.5098,.8605,0;3.0288,1.7326,0;2.0078,-.0133,0;3.5288,.8513,0;-1.0216,-3.4663,0;-1.5249,-2.5962,0;2.0203,1.7335,0;3.5212,-.8973,0;4.5328,-.9029,0;.4981,-.8737,0;.5098,.866,0;;4.0361,3.4604,0;.5398,4.3412,0;3.5397,4.3285,0;.0434,5.2093,0;5.0414,-.0275,0;4.0434,5.1925,0;-.9566,5.2135,0;.5471,6.0732,0;5.81,.6122,0;6.3782,-1.1569,0;3.5324,2.5965,0;1.5398,4.337,0;2.5398,4.3328,0;.0159,1.7355,0;1.5058,-.8814,0;4.5383,.8534,0;-1.5234,-4.3312,0;-2.5248,-2.5911,0;1.5231,2.6011,0;-1,.007,0;.9855,-2.609,0;.232,-3.9053,0;-1.2593,-1.2963,0;3.2694,-1.3293,0;4.781,-1.3369,0;4.5361,3.4583,0;.288,3.9092,0;4.4753,4.9406,0;3.6114,5.4443,0;4.2952,5.6244,0;-.9545,5.7135,0;-.9587,4.7135,0;-1.4566,5.2156,0;.1151,6.325,0;.979,5.8214,0;.7989,6.5052,0;5.4902,.9965,0;6.1299,.2279,0;6.1943,.932,0;6.7009,-.775,0;6.0555,-1.5388,0;6.7601,-1.4796,0;3.9644,2.3447,0;3.1005,2.8483,0;1.5419,4.837,0;1.5377,3.837,0;2.5419,4.8328,0;2.5376,3.8328,0;-1.2744,-4.7648,0;-2.777,-3.0229,0;1.0231,2.6027,0;-1.247,.4417,0;

Duplicates ChEBI179725

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179725.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179725.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179725.sdf

Formula	C₃₀H₃₂O₇
MW	504.58
InChIKey	HHAZEOQNUWGOLG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	3.44
logP	6.7018
PSA	120.36
MR	147.414
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-233.86725
PM7_Total_Energy_ev	-6183.14215
PM7_Electronic_Energy_ev	-61022.92635
PM7_Dipole_Debye	4.76404
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.798
PM7_LUMO_Energy_ev	-1.071
PM7_COSMO_Area_square_ang	465.98
PM7_COSMO_Volue_cubic_ang	615.95
PM7_Electron_Affinity_ev	1.071
PM7_Ionization_Energy_ev	8.798
PM7_Energy_Gap_ev	7.727
PM7_Global_Hardness_ev	3.8635
PM7_Global_Softness_ev	0.2588326646822829
PM7_Chemical_Potential_ev	-4.9345
PM7_Electronigativity_ev	4.9345
PM7_Back_Donation_Energy_ev	-0.965875
PM7_Electrophilicity_ev	3.1511958392649153
OPENEYE_Name	2-(3,4-dihydroxyphenyl)-6-[(2~{E})-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxy-8,8-dimethyl-pyrano[2,3-h]chromen-4-one
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)c4c(c(c3O)CC=C(C)CCC=C(C)C)OC(C=C4)(C)C)O)O)O
Canonical_SMILES	C/C(=CCc1c2OC(C)(C)C=Cc2c2c(c1O)c(=O)c(c(o2)c1ccc(c(c1)O)O)O)/CCC=C(C)C
InChI	1/C30H32O7/c1-16(2)7-6-8-17(3)9-11-19-24(33)23-25(34)26(35)27(18-10-12-21(31)22(32)15-18)36-29(23)20-13-14-30(4,5)37-28(19)20/h7,9-10,12-15,31-33,35H,6,8,11H2,1-5H3
InChI_3D	1S/C30H32O7/c1-16(2)7-6-8-17(3)9-11-19-24(33)23-25(34)26(35)27(18-10-12-21(31)22(32)15-18)36-29(23)20-13-14-30(4,5)37-28(19)20/h7,9-10,12-15,31-33,35H,6,8,11H2,1-5H3/b17-9+
AuxInfo	1/0/N:24,25,23,26,27,29,19,30,18,1,28,2,13,14,3,21,20,4,7,5,10,11,6,12,16,17,15,9,8,22,34,35,36,31,37,32,33/E:(1,2)(4,5)/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;d5s6;s5d7;s2;s3d10;d6s7;s5;d13;s4;s6;d15s16;;;w18;d19;s14;s20;s21;s21;s22;s22;s7s18;s19;s20s29;d16;s8s15;s9s22;s10;s11;s12;s17;s1;s2;s3;s13;s14;s18;s19;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s34;s35;s36;s37;/rC:.4855,-2.6065,0;-.0164,-3.4714,0;-1.0127,-1.7313,0;-.0076,-1.7364,0;3.0202,-.024,0;1.5098,.8605,0;3.0288,1.7326,0;2.0078,-.0133,0;3.5288,.8513,0;-1.0216,-3.4663,0;-1.5249,-2.5962,0;2.0203,1.7335,0;3.5212,-.8973,0;4.5328,-.9029,0;.4981,-.8737,0;.5098,.866,0;;4.0361,3.4604,0;.5398,4.3412,0;3.5397,4.3285,0;.0434,5.2093,0;5.0414,-.0275,0;4.0434,5.1925,0;-.9566,5.2135,0;.5471,6.0732,0;5.81,.6122,0;6.3782,-1.1569,0;3.5324,2.5965,0;1.5398,4.337,0;2.5398,4.3328,0;.0159,1.7355,0;1.5058,-.8814,0;4.5383,.8534,0;-1.5234,-4.3312,0;-2.5248,-2.5911,0;1.5231,2.6011,0;-1,.007,0;.9855,-2.609,0;.232,-3.9053,0;-1.2593,-1.2963,0;3.2694,-1.3293,0;4.781,-1.3369,0;4.5361,3.4583,0;.288,3.9092,0;4.4753,4.9406,0;3.6114,5.4443,0;4.2952,5.6244,0;-.9545,5.7135,0;-.9587,4.7135,0;-1.4566,5.2156,0;.1151,6.325,0;.979,5.8214,0;.7989,6.5052,0;5.4902,.9965,0;6.1299,.2279,0;6.1943,.932,0;6.7009,-.775,0;6.0555,-1.5388,0;6.7601,-1.4796,0;3.9644,2.3447,0;3.1005,2.8483,0;1.5419,4.837,0;1.5377,3.837,0;2.5419,4.8328,0;2.5376,3.8328,0;-1.2744,-4.7648,0;-2.777,-3.0229,0;1.0231,2.6027,0;-1.247,.4417,0;
Duplicates	ChEBI179725
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179725.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179725.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179725.sdf