CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5276_t0 (2225)

Formula C₃₈H₅₀O₆

MW 602.81

InChIKey QDKLRKZQSOQWJQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 94

Number_Heavy_Atoms 44

Number_Rings 3

Number_Bonds 96

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 6

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 5.28

logP 8.9146

PSA 111.9

MR 179.486

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -230.96617

PM7_Total_Energy_ev -7113.69703

PM7_Electronic_Energy_ev -88346.9277

PM7_Dipole_Debye 3.98758

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.868

PM7_LUMO_Energy_ev -0.595

PM7_COSMO_Area_square_ang 540.84

PM7_COSMO_Volue_cubic_ang 798.95

PM7_Electron_Affinity_ev 0.595

PM7_Ionization_Energy_ev 8.868

PM7_Energy_Gap_ev 8.273

PM7_Global_Hardness_ev 4.1365

PM7_Global_Softness_ev 0.24175027196905596

PM7_Chemical_Potential_ev -4.7315

PM7_Electronigativity_ev 4.7315

PM7_Back_Donation_Energy_ev -1.034125

PM7_Electrophilicity_ev 2.7060428200169224

OPENEYE_Name (1~{R},5~{R},7~{R})-3-(3,4-dihydroxybenzoyl)-4-hydroxy-5-[(2~{S})-2-isopropenyl-5-methyl-hex-4-enyl]-8,8-dimethyl-1,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione

SMILES c1cc(c(cc1C(=O)C2=C(C3(C(=O)C(C2=O)(C(C(C3)CC=C(C)C)(C)C)CC=C(C)C)CC(C(=C)C)CC=C(C)C)O)O)O

Canonical_SMILES CC(=CC[C@]12C(=O)C(=C([C@@](C1=O)(C[C@@H](C(=C)C)CC=C(C)C)C[C@H](C2(C)C)CC=C(C)C)O)C(=O)c1ccc(c(c1)O)O)C

InChI 1/C38H50O6/c1-22(2)11-13-27(25(7)8)20-37-21-28(15-12-23(3)4)36(9,10)38(35(37)44,18-17-24(5)6)34(43)31(33(37)42)32(41)26-14-16-29(39)30(40)19-26/h11-12,14,16-17,19,27-28,39-40,42H,7,13,15,18,20-21H2,1-6,8-10H3

InChI_3D 1S/C38H50O6/c1-22(2)11-13-27(25(7)8)20-37-21-28(15-12-23(3)4)36(9,10)38(35(37)44,18-17-24(5)6)34(43)31(33(37)42)32(41)26-14-16-29(39)30(40)19-26/h11-12,14,16-17,19,27-28,39-40,42H,7,13,15,18,20-21H2,1-6,8-10H3/t27-,28+,37+,38-/m0/s1

AuxInfo 1/0/N:30,31,26,27,28,29,11,25,32,33,14,12,36,1,34,2,13,35,3,37,20,19,17,18,16,4,38,21,5,6,7,15,8,9,10,24,22,23,42,43,41,44,39,40/E:(1,2)(3,4)(5,6)(9,10)/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;s7;;;;;;s4s7;d11;d12;d13;d14;;s20;s8s10s20;s9s10;s21s23;s16;s17;s17;s18;s18;s19;s19;s24;s24;s12s21;s13s23;s14;s22;s16s36s37;d9;d10;d15;s5;s6;s8;s1;s2;s3;s11;s11;s12;s13;s14;s20;s20;s21;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s42;s43;s44;/rC:3.6486,-1.4593,0;4.1661,-2.3151,0;2.1613,-2.3528,0;2.6487,-1.4737,0;3.6786,-3.1942,0;2.6737,-3.2175,0;;-.4065,.9296,0;-.3714,-.9285,0;-.9657,-.0215,0;-2.8818,3.1651,0;-4.8035,-1.7585,0;-1.2334,-4.0888,0;-1.4257,6.0536,0;1.7498,.0278,0;-2.3951,4.0386,0;-5.7347,-1.3938,0;-2.0873,-4.6093,0;-.5674,6.5668,0;-2.2848,.9024,0;-2.6548,-.0422,0;-1.3533,1.3042,0;-1.2989,-1.3396,0;-2.2483,-.9718,0;-2.9082,4.8969,0;-6.516,-2.0179,0;-5.8845,-.4051,0;-2.965,-4.1301,0;-2.0635,-5.609,0;.3061,6.08,0;-.5826,7.5667,0;-2.3571,-1.9659,0;-3.2368,-1.1228,0;-4.0222,-1.1344,0;-1.2572,-3.0891,0;-1.4105,5.0538,0;-1.38,3.054,0;-1.3952,4.0539,0;.3486,-1.6225,0;.0341,-.0031,0;2.236,.9016,0;4.196,-4.0499,0;2.1888,-4.0921,0;.288,1.6491,0;3.8911,-1.022,0;4.666,-2.3057,0;1.6613,-2.36,0;-2.6253,2.7359,0;-3.3818,3.1575,0;-4.7286,-2.2528,0;-.7946,-4.3284,0;-1.8625,6.297,0;-2.7816,.9589,0;-2.3581,1.397,0;-3.0573,.2544,0;-2.4791,5.1535,0;-3.3374,4.6404,0;-3.1648,5.3261,0;-6.204,-2.4086,0;-6.8281,-1.6273,0;-6.9067,-2.33,0;-6.3788,-.48,0;-5.3901,-.3302,0;-5.9594,.0892,0;-2.7254,-3.6912,0;-3.2046,-4.5689,0;-3.4038,-3.8904,0;-2.5634,-5.6209,0;-2.0516,-6.1089,0;-1.5637,-5.5971,0;.0628,5.6433,0;.5495,6.5168,0;.7429,5.8367,0;-.0827,7.5743,0;-1.0826,7.5591,0;-.5903,8.0666,0;-1.86,-2.0203,0;-2.8541,-1.9115,0;-2.4115,-2.4629,0;-3.1613,-1.6171,0;-3.3123,-.6286,0;-3.7311,-1.1984,0;-3.7101,-1.525,0;-4.3342,-.7437,0;-1.7571,-3.101,0;-.7574,-3.0772,0;-.9105,5.0614,0;-1.9104,5.0461,0;-1.8799,3.0464,0;-.88,3.0616,0;-.8953,4.0615,0;4.6959,-4.0398,0;2.4463,-4.5207,0;.15,2.1297,0;

Duplicates ChEBI5276_t0;ChEBI65991_t0;ChEBI70328_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5276_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5276_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5276_t0.sdf

Formula	C₃₈H₅₀O₆
MW	602.81
InChIKey	QDKLRKZQSOQWJQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	94
Number_Heavy_Atoms	44
Number_Rings	3
Number_Bonds	96
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	6
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	5.28
logP	8.9146
PSA	111.9
MR	179.486
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-230.96617
PM7_Total_Energy_ev	-7113.69703
PM7_Electronic_Energy_ev	-88346.9277
PM7_Dipole_Debye	3.98758
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.868
PM7_LUMO_Energy_ev	-0.595
PM7_COSMO_Area_square_ang	540.84
PM7_COSMO_Volue_cubic_ang	798.95
PM7_Electron_Affinity_ev	0.595
PM7_Ionization_Energy_ev	8.868
PM7_Energy_Gap_ev	8.273
PM7_Global_Hardness_ev	4.1365
PM7_Global_Softness_ev	0.24175027196905596
PM7_Chemical_Potential_ev	-4.7315
PM7_Electronigativity_ev	4.7315
PM7_Back_Donation_Energy_ev	-1.034125
PM7_Electrophilicity_ev	2.7060428200169224
OPENEYE_Name	(1~{R},5~{R},7~{R})-3-(3,4-dihydroxybenzoyl)-4-hydroxy-5-[(2~{S})-2-isopropenyl-5-methyl-hex-4-enyl]-8,8-dimethyl-1,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione
SMILES	c1cc(c(cc1C(=O)C2=C(C3(C(=O)C(C2=O)(C(C(C3)CC=C(C)C)(C)C)CC=C(C)C)CC(C(=C)C)CC=C(C)C)O)O)O
Canonical_SMILES	CC(=CC[C@]12C(=O)C(=C([C@@](C1=O)(C[C@@H](C(=C)C)CC=C(C)C)C[C@H](C2(C)C)CC=C(C)C)O)C(=O)c1ccc(c(c1)O)O)C
InChI	1/C38H50O6/c1-22(2)11-13-27(25(7)8)20-37-21-28(15-12-23(3)4)36(9,10)38(35(37)44,18-17-24(5)6)34(43)31(33(37)42)32(41)26-14-16-29(39)30(40)19-26/h11-12,14,16-17,19,27-28,39-40,42H,7,13,15,18,20-21H2,1-6,8-10H3
InChI_3D	1S/C38H50O6/c1-22(2)11-13-27(25(7)8)20-37-21-28(15-12-23(3)4)36(9,10)38(35(37)44,18-17-24(5)6)34(43)31(33(37)42)32(41)26-14-16-29(39)30(40)19-26/h11-12,14,16-17,19,27-28,39-40,42H,7,13,15,18,20-21H2,1-6,8-10H3/t27-,28+,37+,38-/m0/s1
AuxInfo	1/0/N:30,31,26,27,28,29,11,25,32,33,14,12,36,1,34,2,13,35,3,37,20,19,17,18,16,4,38,21,5,6,7,15,8,9,10,24,22,23,42,43,41,44,39,40/E:(1,2)(3,4)(5,6)(9,10)/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;s7;;;;;;s4s7;d11;d12;d13;d14;;s20;s8s10s20;s9s10;s21s23;s16;s17;s17;s18;s18;s19;s19;s24;s24;s12s21;s13s23;s14;s22;s16s36s37;d9;d10;d15;s5;s6;s8;s1;s2;s3;s11;s11;s12;s13;s14;s20;s20;s21;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s42;s43;s44;/rC:3.6486,-1.4593,0;4.1661,-2.3151,0;2.1613,-2.3528,0;2.6487,-1.4737,0;3.6786,-3.1942,0;2.6737,-3.2175,0;;-.4065,.9296,0;-.3714,-.9285,0;-.9657,-.0215,0;-2.8818,3.1651,0;-4.8035,-1.7585,0;-1.2334,-4.0888,0;-1.4257,6.0536,0;1.7498,.0278,0;-2.3951,4.0386,0;-5.7347,-1.3938,0;-2.0873,-4.6093,0;-.5674,6.5668,0;-2.2848,.9024,0;-2.6548,-.0422,0;-1.3533,1.3042,0;-1.2989,-1.3396,0;-2.2483,-.9718,0;-2.9082,4.8969,0;-6.516,-2.0179,0;-5.8845,-.4051,0;-2.965,-4.1301,0;-2.0635,-5.609,0;.3061,6.08,0;-.5826,7.5667,0;-2.3571,-1.9659,0;-3.2368,-1.1228,0;-4.0222,-1.1344,0;-1.2572,-3.0891,0;-1.4105,5.0538,0;-1.38,3.054,0;-1.3952,4.0539,0;.3486,-1.6225,0;.0341,-.0031,0;2.236,.9016,0;4.196,-4.0499,0;2.1888,-4.0921,0;.288,1.6491,0;3.8911,-1.022,0;4.666,-2.3057,0;1.6613,-2.36,0;-2.6253,2.7359,0;-3.3818,3.1575,0;-4.7286,-2.2528,0;-.7946,-4.3284,0;-1.8625,6.297,0;-2.7816,.9589,0;-2.3581,1.397,0;-3.0573,.2544,0;-2.4791,5.1535,0;-3.3374,4.6404,0;-3.1648,5.3261,0;-6.204,-2.4086,0;-6.8281,-1.6273,0;-6.9067,-2.33,0;-6.3788,-.48,0;-5.3901,-.3302,0;-5.9594,.0892,0;-2.7254,-3.6912,0;-3.2046,-4.5689,0;-3.4038,-3.8904,0;-2.5634,-5.6209,0;-2.0516,-6.1089,0;-1.5637,-5.5971,0;.0628,5.6433,0;.5495,6.5168,0;.7429,5.8367,0;-.0827,7.5743,0;-1.0826,7.5591,0;-.5903,8.0666,0;-1.86,-2.0203,0;-2.8541,-1.9115,0;-2.4115,-2.4629,0;-3.1613,-1.6171,0;-3.3123,-.6286,0;-3.7311,-1.1984,0;-3.7101,-1.525,0;-4.3342,-.7437,0;-1.7571,-3.101,0;-.7574,-3.0772,0;-.9105,5.0614,0;-1.9104,5.0461,0;-1.8799,3.0464,0;-.88,3.0616,0;-.8953,4.0615,0;4.6959,-4.0398,0;2.4463,-4.5207,0;.15,2.1297,0;
Duplicates	ChEBI5276_t0;ChEBI65991_t0;ChEBI70328_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5276_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5276_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5276_t0.sdf