CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187818_s0 (102216)

Formula C₃₀H₃₆O₆

MW 492.61

InChIKey CDNAGJNJVFLMRS-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 12

Unbranched_Chain 2

Chiral_Centers 2

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 3.02

logP 6.8153

PSA 107.22

MR 144.595

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -231.33752

PM7_Total_Energy_ev -5942.94101

PM7_Electronic_Energy_ev -59364.51654

PM7_Dipole_Debye 6.45434

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.893

PM7_LUMO_Energy_ev -0.53

PM7_COSMO_Area_square_ang 493.36

PM7_COSMO_Volue_cubic_ang 624.86

PM7_Electron_Affinity_ev 0.53

PM7_Ionization_Energy_ev 8.893

PM7_Energy_Gap_ev 8.363

PM7_Global_Hardness_ev 4.1815

PM7_Global_Softness_ev 0.23914863087408825

PM7_Chemical_Potential_ev -4.7115

PM7_Electronigativity_ev 4.7115

PM7_Back_Donation_Energy_ev -1.045375

PM7_Electrophilicity_ev 2.654338425206266

OPENEYE_Name (2~{S})-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2~{R})-2-isopropenyl-5-methyl-hex-4-enyl]-6-(3-methylbut-2-enyl)chroman-4-one

SMILES c1cc(cc(c1C2CC(=O)c3c(c(c(c(c3O)CC=C(C)C)O)CC(C(=C)C)CC=C(C)C)O2)O)O

Canonical_SMILES CC(=CC[C@@H](C(=C)C)Cc1c2O[C@@H](CC(=O)c2c(c(c1O)CC=C(C)C)O)c1ccc(cc1O)O)C

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

InChI_3D 1S/C30H36O6/c1-16(2)7-9-19(18(5)6)13-23-28(34)22(11-8-17(3)4)29(35)27-25(33)15-26(36-30(23)27)21-12-10-20(31)14-24(21)32/h7-8,10,12,14,19,26,31-32,34-35H,5,9,11,13,15H2,1-4,6H3/t19-,26+/m1/s1

AuxInfo 1/0/N:25,26,23,24,14,22,16,15,29,2,27,1,28,3,20,19,18,17,30,9,5,7,6,10,13,21,4,12,11,8,33,34,31,36,35,32/E:(1,2)(3,4)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;d4s6;s2d3;s3d5;s4d7;d6s7;s4;;;;d14;d15;d16;s13;s5s20;s17;s18;s18;s19;s19;s7s15;s6;s16;s17s28s29;d13;s8s21;s9;s10;s11;s12;s1;s2;s3;s14;s14;s15;s16;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s33;s34;s35;s36;/rC:3.1756,2.712,0;3.5201,3.6508,0;5.1507,3.0578,0;1.736,-.0012,0;3.8219,1.9422,0;.868,1.5138,0;;1.7374,1.0057,0;4.5044,3.8276,0;4.8128,2.1111,0;.868,-.4978,0;0,1.0057,0;2.6026,-.5032,0;-.6333,5.1293,0;-1.7306,-1.0025,0;.8663,6.2638,0;-.133,4.2634,0;-2.5974,-.5038,0;1.7322,6.7641,0;3.4761,-.0036,0;3.4774,1.0034,0;-.6327,3.3972,0;-3.4627,-1.005,0;-2.5988,.4962,0;2.5984,6.2644,0;1.7318,7.7641,0;-.8653,-.5013,0;.8674,3.2638,0;.8667,5.2638,0;.867,4.2638,0;2.5998,-1.5032,0;2.6052,1.5109,0;4.8448,4.7679,0;5.4558,1.3453,0;.8675,-1.4978,0;-.8675,1.5031,0;2.6831,2.6258,0;3.1986,4.0338,0;5.6428,3.1462,0;-.3834,5.5624,0;-1.1333,5.1291,0;-1.7299,-1.5025,0;.4332,6.5136,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-1.0658,3.6471,0;-.1996,3.1474,0;-.8825,2.9641,0;-3.212,-1.4377,0;-3.7133,-.5724,0;-3.8953,-1.2556,0;-3.0988,.4955,0;-2.0988,.497,0;-2.5995,.9962,0;2.3485,5.8313,0;2.8482,6.6975,0;3.0315,6.0146,0;2.2318,7.7643,0;1.2318,7.7639,0;1.7317,8.2641,0;-.6147,-.9339,0;-1.1159,-.0686,0;1.3674,3.264,0;.3674,3.2636,0;.3667,5.2636,0;1.3667,5.264,0;1.367,4.264,0;5.337,4.8556,0;5.2849,.8754,0;1.3004,-1.748,0;-1.2998,1.2518,0;

Duplicates ChEBI187818_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187818_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187818_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187818_s0.sdf

Formula	C₃₀H₃₆O₆
MW	492.61
InChIKey	CDNAGJNJVFLMRS-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	12
Unbranched_Chain	2
Chiral_Centers	2
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	3.02
logP	6.8153
PSA	107.22
MR	144.595
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-231.33752
PM7_Total_Energy_ev	-5942.94101
PM7_Electronic_Energy_ev	-59364.51654
PM7_Dipole_Debye	6.45434
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.893
PM7_LUMO_Energy_ev	-0.53
PM7_COSMO_Area_square_ang	493.36
PM7_COSMO_Volue_cubic_ang	624.86
PM7_Electron_Affinity_ev	0.53
PM7_Ionization_Energy_ev	8.893
PM7_Energy_Gap_ev	8.363
PM7_Global_Hardness_ev	4.1815
PM7_Global_Softness_ev	0.23914863087408825
PM7_Chemical_Potential_ev	-4.7115
PM7_Electronigativity_ev	4.7115
PM7_Back_Donation_Energy_ev	-1.045375
PM7_Electrophilicity_ev	2.654338425206266
OPENEYE_Name	(2~{S})-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2~{R})-2-isopropenyl-5-methyl-hex-4-enyl]-6-(3-methylbut-2-enyl)chroman-4-one
SMILES	c1cc(cc(c1C2CC(=O)c3c(c(c(c(c3O)CC=C(C)C)O)CC(C(=C)C)CC=C(C)C)O2)O)O
Canonical_SMILES	CC(=CC[C@@H](C(=C)C)Cc1c2O[C@@H](CC(=O)c2c(c(c1O)CC=C(C)C)O)c1ccc(cc1O)O)C
InChI	1/C30H36O6/c1-16(2)7-9-19(18(5)6)13-23-28(34)22(11-8-17(3)4)29(35)27-25(33)15-26(36-30(23)27)21-12-10-20(31)14-24(21)32/h7-8,10,12,14,19,26,31-32,34-35H,5,9,11,13,15H2,1-4,6H3
InChI_3D	1S/C30H36O6/c1-16(2)7-9-19(18(5)6)13-23-28(34)22(11-8-17(3)4)29(35)27-25(33)15-26(36-30(23)27)21-12-10-20(31)14-24(21)32/h7-8,10,12,14,19,26,31-32,34-35H,5,9,11,13,15H2,1-4,6H3/t19-,26+/m1/s1
AuxInfo	1/0/N:25,26,23,24,14,22,16,15,29,2,27,1,28,3,20,19,18,17,30,9,5,7,6,10,13,21,4,12,11,8,33,34,31,36,35,32/E:(1,2)(3,4)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;d4s6;s2d3;s3d5;s4d7;d6s7;s4;;;;d14;d15;d16;s13;s5s20;s17;s18;s18;s19;s19;s7s15;s6;s16;s17s28s29;d13;s8s21;s9;s10;s11;s12;s1;s2;s3;s14;s14;s15;s16;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s33;s34;s35;s36;/rC:3.1756,2.712,0;3.5201,3.6508,0;5.1507,3.0578,0;1.736,-.0012,0;3.8219,1.9422,0;.868,1.5138,0;;1.7374,1.0057,0;4.5044,3.8276,0;4.8128,2.1111,0;.868,-.4978,0;0,1.0057,0;2.6026,-.5032,0;-.6333,5.1293,0;-1.7306,-1.0025,0;.8663,6.2638,0;-.133,4.2634,0;-2.5974,-.5038,0;1.7322,6.7641,0;3.4761,-.0036,0;3.4774,1.0034,0;-.6327,3.3972,0;-3.4627,-1.005,0;-2.5988,.4962,0;2.5984,6.2644,0;1.7318,7.7641,0;-.8653,-.5013,0;.8674,3.2638,0;.8667,5.2638,0;.867,4.2638,0;2.5998,-1.5032,0;2.6052,1.5109,0;4.8448,4.7679,0;5.4558,1.3453,0;.8675,-1.4978,0;-.8675,1.5031,0;2.6831,2.6258,0;3.1986,4.0338,0;5.6428,3.1462,0;-.3834,5.5624,0;-1.1333,5.1291,0;-1.7299,-1.5025,0;.4332,6.5136,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-1.0658,3.6471,0;-.1996,3.1474,0;-.8825,2.9641,0;-3.212,-1.4377,0;-3.7133,-.5724,0;-3.8953,-1.2556,0;-3.0988,.4955,0;-2.0988,.497,0;-2.5995,.9962,0;2.3485,5.8313,0;2.8482,6.6975,0;3.0315,6.0146,0;2.2318,7.7643,0;1.2318,7.7639,0;1.7317,8.2641,0;-.6147,-.9339,0;-1.1159,-.0686,0;1.3674,3.264,0;.3674,3.2636,0;.3667,5.2636,0;1.3667,5.264,0;1.367,4.264,0;5.337,4.8556,0;5.2849,.8754,0;1.3004,-1.748,0;-1.2998,1.2518,0;
Duplicates	ChEBI187818_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187818_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187818_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187818_s0.sdf