CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184727 (99427)

Formula C₃₀H₃₆O₆

MW 492.61

InChIKey LEVMXFZLHWQXFZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 74

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.85

logP 6.7439

PSA 107.22

MR 145.425

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -226.53731

PM7_Total_Energy_ev -5942.73087

PM7_Electronic_Energy_ev -58156.26478

PM7_Dipole_Debye 2.23183

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.506

PM7_LUMO_Energy_ev -0.621

PM7_COSMO_Area_square_ang 480.12

PM7_COSMO_Volue_cubic_ang 636.26

PM7_Electron_Affinity_ev 0.621

PM7_Ionization_Energy_ev 8.506

PM7_Energy_Gap_ev 7.885

PM7_Global_Hardness_ev 3.9425

PM7_Global_Softness_ev 0.2536461636017755

PM7_Chemical_Potential_ev -4.5635

PM7_Electronigativity_ev 4.5635

PM7_Back_Donation_Energy_ev -0.985625

PM7_Electrophilicity_ev 2.6411581800887762

OPENEYE_Name 1-[3-[(2~{E})-3,7-dimethylocta-2,6-dienyl]-2,4,6-trihydroxy-phenyl]-3-(8-hydroxy-2,2-dimethyl-chromen-6-yl)propan-1-one

SMILES c1c2c(c(cc1CCC(=O)c3c(cc(c(c3O)CC=C(C)CCC=C(C)C)O)O)O)OC(C=C2)(C)C

Canonical_SMILES C/C(=CCc1c(O)cc(c(c1O)C(=O)CCc1cc(O)c2c(c1)C=CC(O2)(C)C)O)/CCC=C(C)C

InChI 1/C30H36O6/c1-18(2)7-6-8-19(3)9-11-22-24(32)17-25(33)27(28(22)35)23(31)12-10-20-15-21-13-14-30(4,5)36-29(21)26(34)16-20/h7,9,13-17,32-35H,6,8,10-12H2,1-5H3

InChI_3D 1S/C30H36O6/c1-18(2)7-6-8-19(3)9-11-22-24(32)17-25(33)27(28(22)35)23(31)12-10-20-15-21-13-14-30(4,5)36-29(21)26(34)16-20/h7,9,13-17,32-35H,6,8,10-12H2,1-5H3/b19-9+

AuxInfo 1/0/N:22,23,21,24,25,28,16,30,15,27,26,29,13,14,1,2,3,19,18,6,4,7,17,11,10,9,5,12,8,20,31,35,34,33,36,32/E:(1,2)(4,5)/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;;s1d2;;s4;s2d8;d3s5;s3d7;d5s7;s4;d13;;;s5;w15;d16;s14;s18;s19;s19;s20;s20;s7s15;s6;s16;s17s27;s18s28;d17;s8s20;s9;s10;s11;s12;s1;s2;s3;s13;s14;s15;s16;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s33;s34;s35;s36;/rC:.868,-.4978,0;0,1.0057,0;-3.4643,-4.0051,0;1.736,-.0012,0;-2.5945,-2.5038,0;;-1.7292,-4.0076,0;1.7374,1.0057,0;.868,1.5138,0;-3.4657,-3.005,0;-2.6005,-4.5089,0;-1.7218,-3.0025,0;2.6026,-.5032,0;3.4761,-.0036,0;-.0016,-5.0153,0;-2.6108,-7.5037,0;-2.5959,-1.5038,0;-.0061,-6.0153,0;-3.4746,-6.9999,0;3.4774,1.0034,0;.8577,-6.5192,0;-4.3429,-7.496,0;-3.4702,-5.9999,0;4.0803,2.6463,0;5.2002,.6961,0;-.8654,-4.5115,0;-.8653,-.5013,0;-1.7426,-7.0076,0;-1.7306,-1.0025,0;-.8743,-6.5114,0;-3.4627,-1.005,0;2.6052,1.5109,0;.8676,2.5138,0;-4.3317,-2.505,0;-2.6035,-5.5089,0;-.855,-2.5038,0;.8677,-.9978,0;-.4338,1.2544,0;-3.8977,-4.2544,0;2.6012,-1.0032,0;3.9084,-.2548,0;.4325,-4.7673,0;-2.6131,-8.0037,0;1.1096,-6.0873,0;.6058,-6.9511,0;1.2896,-6.7711,0;-4.0948,-7.9301,0;-4.5909,-7.0619,0;-4.777,-7.7441,0;-3.9702,-5.9976,0;-2.9702,-6.0021,0;-3.4679,-5.4999,0;3.611,2.8185,0;4.5497,2.474,0;4.2526,3.1156,0;5.288,1.1883,0;5.1124,.2039,0;5.6924,.6083,0;-.6135,-4.0796,0;-1.1174,-4.9434,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.9907,-6.5735,0;-1.4945,-7.4417,0;-1.48,-1.4352,0;-1.9812,-.5699,0;-.6263,-6.9456,0;-1.1224,-6.0773,0;.4345,2.7636,0;-4.7648,-2.755,0;-2.1712,-5.7602,0;-.4224,-2.7545,0;

Duplicates ChEBI184727

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184727.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184727.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184727.sdf

Formula	C₃₀H₃₆O₆
MW	492.61
InChIKey	LEVMXFZLHWQXFZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	74
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.85
logP	6.7439
PSA	107.22
MR	145.425
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-226.53731
PM7_Total_Energy_ev	-5942.73087
PM7_Electronic_Energy_ev	-58156.26478
PM7_Dipole_Debye	2.23183
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.506
PM7_LUMO_Energy_ev	-0.621
PM7_COSMO_Area_square_ang	480.12
PM7_COSMO_Volue_cubic_ang	636.26
PM7_Electron_Affinity_ev	0.621
PM7_Ionization_Energy_ev	8.506
PM7_Energy_Gap_ev	7.885
PM7_Global_Hardness_ev	3.9425
PM7_Global_Softness_ev	0.2536461636017755
PM7_Chemical_Potential_ev	-4.5635
PM7_Electronigativity_ev	4.5635
PM7_Back_Donation_Energy_ev	-0.985625
PM7_Electrophilicity_ev	2.6411581800887762
OPENEYE_Name	1-[3-[(2~{E})-3,7-dimethylocta-2,6-dienyl]-2,4,6-trihydroxy-phenyl]-3-(8-hydroxy-2,2-dimethyl-chromen-6-yl)propan-1-one
SMILES	c1c2c(c(cc1CCC(=O)c3c(cc(c(c3O)CC=C(C)CCC=C(C)C)O)O)O)OC(C=C2)(C)C
Canonical_SMILES	C/C(=CCc1c(O)cc(c(c1O)C(=O)CCc1cc(O)c2c(c1)C=CC(O2)(C)C)O)/CCC=C(C)C
InChI	1/C30H36O6/c1-18(2)7-6-8-19(3)9-11-22-24(32)17-25(33)27(28(22)35)23(31)12-10-20-15-21-13-14-30(4,5)36-29(21)26(34)16-20/h7,9,13-17,32-35H,6,8,10-12H2,1-5H3
InChI_3D	1S/C30H36O6/c1-18(2)7-6-8-19(3)9-11-22-24(32)17-25(33)27(28(22)35)23(31)12-10-20-15-21-13-14-30(4,5)36-29(21)26(34)16-20/h7,9,13-17,32-35H,6,8,10-12H2,1-5H3/b19-9+
AuxInfo	1/0/N:22,23,21,24,25,28,16,30,15,27,26,29,13,14,1,2,3,19,18,6,4,7,17,11,10,9,5,12,8,20,31,35,34,33,36,32/E:(1,2)(4,5)/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;;s1d2;;s4;s2d8;d3s5;s3d7;d5s7;s4;d13;;;s5;w15;d16;s14;s18;s19;s19;s20;s20;s7s15;s6;s16;s17s27;s18s28;d17;s8s20;s9;s10;s11;s12;s1;s2;s3;s13;s14;s15;s16;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s33;s34;s35;s36;/rC:.868,-.4978,0;0,1.0057,0;-3.4643,-4.0051,0;1.736,-.0012,0;-2.5945,-2.5038,0;;-1.7292,-4.0076,0;1.7374,1.0057,0;.868,1.5138,0;-3.4657,-3.005,0;-2.6005,-4.5089,0;-1.7218,-3.0025,0;2.6026,-.5032,0;3.4761,-.0036,0;-.0016,-5.0153,0;-2.6108,-7.5037,0;-2.5959,-1.5038,0;-.0061,-6.0153,0;-3.4746,-6.9999,0;3.4774,1.0034,0;.8577,-6.5192,0;-4.3429,-7.496,0;-3.4702,-5.9999,0;4.0803,2.6463,0;5.2002,.6961,0;-.8654,-4.5115,0;-.8653,-.5013,0;-1.7426,-7.0076,0;-1.7306,-1.0025,0;-.8743,-6.5114,0;-3.4627,-1.005,0;2.6052,1.5109,0;.8676,2.5138,0;-4.3317,-2.505,0;-2.6035,-5.5089,0;-.855,-2.5038,0;.8677,-.9978,0;-.4338,1.2544,0;-3.8977,-4.2544,0;2.6012,-1.0032,0;3.9084,-.2548,0;.4325,-4.7673,0;-2.6131,-8.0037,0;1.1096,-6.0873,0;.6058,-6.9511,0;1.2896,-6.7711,0;-4.0948,-7.9301,0;-4.5909,-7.0619,0;-4.777,-7.7441,0;-3.9702,-5.9976,0;-2.9702,-6.0021,0;-3.4679,-5.4999,0;3.611,2.8185,0;4.5497,2.474,0;4.2526,3.1156,0;5.288,1.1883,0;5.1124,.2039,0;5.6924,.6083,0;-.6135,-4.0796,0;-1.1174,-4.9434,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.9907,-6.5735,0;-1.4945,-7.4417,0;-1.48,-1.4352,0;-1.9812,-.5699,0;-.6263,-6.9456,0;-1.1224,-6.0773,0;.4345,2.7636,0;-4.7648,-2.755,0;-2.1712,-5.7602,0;-.4224,-2.7545,0;
Duplicates	ChEBI184727
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184727.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184727.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184727.sdf