CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193448 (106788)

Formula C₃₀H₃₂O₆

MW 488.58

InChIKey CLXMHBYPZWNJQI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.37

logP 6.7784

PSA 100.13

MR 145.55

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -199.20829

PM7_Total_Energy_ev -5888.31725

PM7_Electronic_Energy_ev -57096.6668

PM7_Dipole_Debye 4.94671

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.791

PM7_LUMO_Energy_ev -0.512

PM7_COSMO_Area_square_ang 496.22

PM7_COSMO_Volue_cubic_ang 603.4

PM7_Electron_Affinity_ev 0.512

PM7_Ionization_Energy_ev 8.791

PM7_Energy_Gap_ev 8.279

PM7_Global_Hardness_ev 4.1395

PM7_Global_Softness_ev 0.24157506945283247

PM7_Chemical_Potential_ev -4.6515

PM7_Electronigativity_ev 4.6515

PM7_Back_Donation_Energy_ev -1.034875

PM7_Electrophilicity_ev 2.6134137275033216

OPENEYE_Name 5,7-dihydroxy-3-(5-hydroxy-2,2-dimethyl-chromen-8-yl)-6,8-bis(3-methylbut-2-enyl)chromen-4-one

SMILES c1cc(c2c(c1c3coc4c(c3=O)c(c(c(c4CC=C(C)C)O)CC=C(C)C)O)OC(C=C2)(C)C)O

Canonical_SMILES CC(=CCc1c(O)c(CC=C(C)C)c2c(c1O)c(=O)c(co2)c1ccc(c2c1OC(C)(C)C=C2)O)C

InChI 1/C30H32O6/c1-16(2)7-9-20-25(32)21(10-8-17(3)4)29-24(26(20)33)27(34)22(15-35-29)18-11-12-23(31)19-13-14-30(5,6)36-28(18)19/h7-8,11-15,31-33H,9-10H2,1-6H3

InChI_3D 1S/C30H32O6/c1-16(2)7-9-20-25(32)21(10-8-17(3)4)29-24(26(20)33)27(34)22(15-35-29)18-11-12-23(31)19-13-14-30(5,6)36-28(18)19/h7-8,11-15,31-33H,9-10H2,1-6H3

AuxInfo 1/0/N:25,26,23,24,27,28,19,18,30,29,1,2,13,14,15,21,20,3,4,7,6,16,10,5,12,11,17,8,9,22,34,36,35,31,32,33/E:(1,2)(3,4)(5,6)/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;d3s4;d5s6;s2d4;s5d7;d6s7;s4;d13;;s3d15;s5s16;;;d18;d19;s14;s20;s20;s21;s21;s22;s22;s6s18;s7s19;d17;s9s15;s8s22;s10;s11;s12;s1;s2;s13;s14;s15;s18;s19;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s34;s35;s36;/rC:0,1.0057,0;;.868,1.5138,0;1.736,-.0012,0;1.7389,4.77,0;.8643,6.2812,0;2.6093,6.272,0;1.7374,1.0057,0;.8673,5.2742,0;.868,-.4978,0;2.6041,5.2714,0;1.7395,6.7768,0;2.6026,-.5032,0;3.4761,-.0036,0;-.0042,3.7682,0;.8674,3.2638,0;1.738,3.7685,0;-.865,7.2858,0;4.3451,7.2654,0;-1.7324,6.7881,0;5.2093,6.7622,0;3.4774,1.0034,0;-2.5971,7.2905,0;-1.7351,5.7881,0;6.0772,7.2589,0;5.2055,5.7622,0;4.0803,2.6462,0;5.2002,.6961,0;-.0003,6.7835,0;3.4772,6.7687,0;2.6042,3.2688,0;-.0052,4.7773,0;2.6052,1.5109,0;.8675,-1.4978,0;3.4692,4.7698,0;1.7448,7.7768,0;-.4338,1.2544,0;-.4327,-.2506,0;2.6012,-1.0032,0;3.9084,-.2548,0;-.4372,3.5182,0;-.8637,7.7858,0;4.347,7.7654,0;-2.3459,7.7228,0;-2.8482,6.8581,0;-3.0294,7.5416,0;-2.2351,5.7895,0;-1.2351,5.7868,0;-1.7364,5.2882,0;5.8288,7.6928,0;6.3255,6.8249,0;6.5111,7.5073,0;5.7055,5.7603,0;4.7055,5.764,0;5.2036,5.2622,0;4.5497,2.474,0;3.611,2.8185,0;4.2526,3.1156,0;5.288,1.1883,0;5.1124,.2039,0;5.6924,.6083,0;.2508,7.2159,0;-.2515,6.3512,0;3.7256,6.3347,0;3.2289,7.2026,0;1.3004,-1.748,0;3.4683,4.2698,0;2.1792,8.0245,0;

Duplicates ChEBI193448

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193448.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193448.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193448.sdf

Formula	C₃₀H₃₂O₆
MW	488.58
InChIKey	CLXMHBYPZWNJQI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.37
logP	6.7784
PSA	100.13
MR	145.55
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-199.20829
PM7_Total_Energy_ev	-5888.31725
PM7_Electronic_Energy_ev	-57096.6668
PM7_Dipole_Debye	4.94671
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.791
PM7_LUMO_Energy_ev	-0.512
PM7_COSMO_Area_square_ang	496.22
PM7_COSMO_Volue_cubic_ang	603.4
PM7_Electron_Affinity_ev	0.512
PM7_Ionization_Energy_ev	8.791
PM7_Energy_Gap_ev	8.279
PM7_Global_Hardness_ev	4.1395
PM7_Global_Softness_ev	0.24157506945283247
PM7_Chemical_Potential_ev	-4.6515
PM7_Electronigativity_ev	4.6515
PM7_Back_Donation_Energy_ev	-1.034875
PM7_Electrophilicity_ev	2.6134137275033216
OPENEYE_Name	5,7-dihydroxy-3-(5-hydroxy-2,2-dimethyl-chromen-8-yl)-6,8-bis(3-methylbut-2-enyl)chromen-4-one
SMILES	c1cc(c2c(c1c3coc4c(c3=O)c(c(c(c4CC=C(C)C)O)CC=C(C)C)O)OC(C=C2)(C)C)O
Canonical_SMILES	CC(=CCc1c(O)c(CC=C(C)C)c2c(c1O)c(=O)c(co2)c1ccc(c2c1OC(C)(C)C=C2)O)C
InChI	1/C30H32O6/c1-16(2)7-9-20-25(32)21(10-8-17(3)4)29-24(26(20)33)27(34)22(15-35-29)18-11-12-23(31)19-13-14-30(5,6)36-28(18)19/h7-8,11-15,31-33H,9-10H2,1-6H3
InChI_3D	1S/C30H32O6/c1-16(2)7-9-20-25(32)21(10-8-17(3)4)29-24(26(20)33)27(34)22(15-35-29)18-11-12-23(31)19-13-14-30(5,6)36-28(18)19/h7-8,11-15,31-33H,9-10H2,1-6H3
AuxInfo	1/0/N:25,26,23,24,27,28,19,18,30,29,1,2,13,14,15,21,20,3,4,7,6,16,10,5,12,11,17,8,9,22,34,36,35,31,32,33/E:(1,2)(3,4)(5,6)/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;d3s4;d5s6;s2d4;s5d7;d6s7;s4;d13;;s3d15;s5s16;;;d18;d19;s14;s20;s20;s21;s21;s22;s22;s6s18;s7s19;d17;s9s15;s8s22;s10;s11;s12;s1;s2;s13;s14;s15;s18;s19;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s34;s35;s36;/rC:0,1.0057,0;;.868,1.5138,0;1.736,-.0012,0;1.7389,4.77,0;.8643,6.2812,0;2.6093,6.272,0;1.7374,1.0057,0;.8673,5.2742,0;.868,-.4978,0;2.6041,5.2714,0;1.7395,6.7768,0;2.6026,-.5032,0;3.4761,-.0036,0;-.0042,3.7682,0;.8674,3.2638,0;1.738,3.7685,0;-.865,7.2858,0;4.3451,7.2654,0;-1.7324,6.7881,0;5.2093,6.7622,0;3.4774,1.0034,0;-2.5971,7.2905,0;-1.7351,5.7881,0;6.0772,7.2589,0;5.2055,5.7622,0;4.0803,2.6462,0;5.2002,.6961,0;-.0003,6.7835,0;3.4772,6.7687,0;2.6042,3.2688,0;-.0052,4.7773,0;2.6052,1.5109,0;.8675,-1.4978,0;3.4692,4.7698,0;1.7448,7.7768,0;-.4338,1.2544,0;-.4327,-.2506,0;2.6012,-1.0032,0;3.9084,-.2548,0;-.4372,3.5182,0;-.8637,7.7858,0;4.347,7.7654,0;-2.3459,7.7228,0;-2.8482,6.8581,0;-3.0294,7.5416,0;-2.2351,5.7895,0;-1.2351,5.7868,0;-1.7364,5.2882,0;5.8288,7.6928,0;6.3255,6.8249,0;6.5111,7.5073,0;5.7055,5.7603,0;4.7055,5.764,0;5.2036,5.2622,0;4.5497,2.474,0;3.611,2.8185,0;4.2526,3.1156,0;5.288,1.1883,0;5.1124,.2039,0;5.6924,.6083,0;.2508,7.2159,0;-.2515,6.3512,0;3.7256,6.3347,0;3.2289,7.2026,0;1.3004,-1.748,0;3.4683,4.2698,0;2.1792,8.0245,0;
Duplicates	ChEBI193448
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193448.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193448.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193448.sdf