CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188106 (102470)

Formula C₃₈H₅₂O₁₀

MW 668.82

InChIKey BIHONVMOJSPPFL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 100

Number_Heavy_Atoms 48

Number_Rings 3

Number_Bonds 102

Rotat_Bonds 13

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 10

HB_Donor 5

HB_Acceptor 10

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.91

logP 7.1539

PSA 186.5

MR 184.961

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -458.13918

PM7_Total_Energy_ev -8323.82763

PM7_Electronic_Energy_ev -107303.31977

PM7_Dipole_Debye 5.26415

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9

PM7_LUMO_Energy_ev -0.646

PM7_COSMO_Area_square_ang 542.95

PM7_COSMO_Volue_cubic_ang 855.37

PM7_Electron_Affinity_ev 0.646

PM7_Ionization_Energy_ev 9

PM7_Energy_Gap_ev 8.354

PM7_Global_Hardness_ev 4.177

PM7_Global_Softness_ev 0.23940627244433804

PM7_Chemical_Potential_ev -4.823

PM7_Electronigativity_ev 4.823

PM7_Back_Donation_Energy_ev -1.04425

PM7_Electrophilicity_ev 2.7844540339956905

OPENEYE_Name 5-hydroxy-2,2,6,6-tetramethyl-4-[(1~{R})-2-methyl-1-[2,4,6-trihydroxy-3-[(1~{R})-1-(2-hydroxy-3,3,5,5-tetramethyl-4,6-dioxo-cyclohexen-1-yl)-2-methyl-propyl]-5-(2-methylpropanoyl)phenyl]propyl]cyclohex-4-ene-1,3-dione

SMILES c1(c(c(c(c(c1O)C(C2=C(C(C(=O)C(C2=O)(C)C)(C)C)O)C(C)C)O)C(C3=C(C(C(=O)C(C3=O)(C)C)(C)C)O)C(C)C)O)C(=O)C(C)C

Canonical_SMILES Oc1c(c(O)c(c(c1[C@H](C1=C(O)C(C)(C)C(=O)C(C1=O)(C)C)C(C)C)O)C(=O)C(C)C)[C@H](C1=C(O)C(C)(C)C(=O)C(C1=O)(C)C)C(C)C

InChI 1/C38H52O10/c1-15(2)18(22-29(43)35(7,8)33(47)36(9,10)30(22)44)20-26(40)21(28(42)24(27(20)41)25(39)17(5)6)19(16(3)4)23-31(45)37(11,12)34(48)38(13,14)32(23)46/h15-19,40-43,45H,1-14H3

InChI_3D 1S/C38H52O10/c1-15(2)18(22-29(43)35(7,8)33(47)36(9,10)30(22)44)20-26(40)21(28(42)24(27(20)41)25(39)17(5)6)19(16(3)4)23-31(45)37(11,12)34(48)38(13,14)32(23)46/h15-19,40-43,45H,1-14H3/t18-,19-/m1/s1

AuxInfo 1/0/N:30,31,32,33,28,29,20,21,24,25,22,23,26,27,37,38,36,34,35,2,3,7,8,1,15,6,4,5,9,11,10,12,13,14,16,18,17,19,43,46,44,45,47,39,48,40,41,42/E:(1,2,3,4)(5,6)(7,8,11,12)(9,10,13,14)(15,16)(18,19)(20,21)(22,23)(27,28)(29,31)(30,32)(33,34)(35,37)(36,38)(41,42)(43,45)(44,46)(47,48)/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;d7;d8;s7;s8;;;s1;s9s13;s10s14;s11s13;s12s14;s16;s16;s17;s17;s18;s18;s19;s19;;;;;;;s2s7;s3s8;s15s28s29;s30s31s34;s32s33s35;d11;d12;d13;d14;d15;s4;s5;s6;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;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;s35;s36;s37;s38;s44;s45;s46;s47;s48;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-3.9037,3.2437,0;3.9037,3.2437,0;-3.9038,4.2438,0;4.7668,2.7387,0;-4.7669,2.7387,0;3.9038,4.2438,0;-5.6478,4.2438,0;5.6478,4.2438,0;0,-1,0;-4.7758,4.7438,0;5.6389,3.2387,0;-5.6389,3.2387,0;4.7758,4.7438,0;-3.6522,6.0855,0;-5.8994,6.0855,0;6.2293,1.5913,0;7.3643,3.5307,0;-7.3643,3.5307,0;-6.2293,1.5913,0;5.8994,6.0855,0;3.6522,6.0855,0;1.7321,-2,0;.366,-2.366,0;-3.7506,2.0032,0;-3.3805,.6382,0;2.7557,3.7382,0;1.3907,4.1082,0;-2.3856,2.3732,0;2.3856,2.3732,0;.866,-1.5,0;-2.8831,1.5057,0;1.8882,3.2407,0;-4.7624,1.7387,0;3.0385,4.7451,0;-6.5153,4.7413,0;6.5153,4.7413,0;-.866,-1.5,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;-3.0385,4.7451,0;4.7591,.9887,0;-3.2689,5.7645,0;-4.0356,6.4065,0;-3.3312,6.4688,0;-5.516,6.4065,0;-6.2827,5.7645,0;-6.2204,6.4688,0;5.7586,1.4226,0;6.7,1.76,0;6.398,1.1206,0;7.4478,3.0377,0;7.2809,4.0237,0;7.8573,3.6141,0;-7.2809,4.0237,0;-7.4478,3.0377,0;-7.8573,3.6141,0;-6.7,1.76,0;-5.7586,1.4226,0;-6.398,1.1206,0;6.2827,5.7645,0;5.516,6.4065,0;6.2204,6.4688,0;4.0356,6.4065,0;3.3312,6.4688,0;3.2689,5.7645,0;1.4821,-2.433,0;1.9821,-1.567,0;2.1651,-2.25,0;.799,-2.616,0;-.067,-2.116,0;.116,-2.799,0;-3.9993,1.5694,0;-3.5018,2.4369,0;-4.1843,2.2519,0;-3.8143,.887,0;-2.9468,.3895,0;-3.6292,.2045,0;3.0044,3.3044,0;2.507,4.1719,0;3.1894,3.9869,0;1.8245,4.3569,0;.957,3.8595,0;1.142,4.542,0;-2.1369,2.807,0;2.6343,1.9395,0;1.116,-1.067,0;-2.4493,1.257,0;1.4544,2.992,0;-1.7321,-.5038,0;2.1662,.2456,0;-.433,3.2604,0;-2.6051,4.4957,0;4.325,.7406,0;

Duplicates ChEBI188106

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188106.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188106.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188106.sdf

Formula	C₃₈H₅₂O₁₀
MW	668.82
InChIKey	BIHONVMOJSPPFL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	100
Number_Heavy_Atoms	48
Number_Rings	3
Number_Bonds	102
Rotat_Bonds	13
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	10
HB_Donor	5
HB_Acceptor	10
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.91
logP	7.1539
PSA	186.5
MR	184.961
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-458.13918
PM7_Total_Energy_ev	-8323.82763
PM7_Electronic_Energy_ev	-107303.31977
PM7_Dipole_Debye	5.26415
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9
PM7_LUMO_Energy_ev	-0.646
PM7_COSMO_Area_square_ang	542.95
PM7_COSMO_Volue_cubic_ang	855.37
PM7_Electron_Affinity_ev	0.646
PM7_Ionization_Energy_ev	9
PM7_Energy_Gap_ev	8.354
PM7_Global_Hardness_ev	4.177
PM7_Global_Softness_ev	0.23940627244433804
PM7_Chemical_Potential_ev	-4.823
PM7_Electronigativity_ev	4.823
PM7_Back_Donation_Energy_ev	-1.04425
PM7_Electrophilicity_ev	2.7844540339956905
OPENEYE_Name	5-hydroxy-2,2,6,6-tetramethyl-4-[(1~{R})-2-methyl-1-[2,4,6-trihydroxy-3-[(1~{R})-1-(2-hydroxy-3,3,5,5-tetramethyl-4,6-dioxo-cyclohexen-1-yl)-2-methyl-propyl]-5-(2-methylpropanoyl)phenyl]propyl]cyclohex-4-ene-1,3-dione
SMILES	c1(c(c(c(c(c1O)C(C2=C(C(C(=O)C(C2=O)(C)C)(C)C)O)C(C)C)O)C(C3=C(C(C(=O)C(C3=O)(C)C)(C)C)O)C(C)C)O)C(=O)C(C)C
Canonical_SMILES	Oc1c(c(O)c(c(c1[C@H](C1=C(O)C(C)(C)C(=O)C(C1=O)(C)C)C(C)C)O)C(=O)C(C)C)[C@H](C1=C(O)C(C)(C)C(=O)C(C1=O)(C)C)C(C)C
InChI	1/C38H52O10/c1-15(2)18(22-29(43)35(7,8)33(47)36(9,10)30(22)44)20-26(40)21(28(42)24(27(20)41)25(39)17(5)6)19(16(3)4)23-31(45)37(11,12)34(48)38(13,14)32(23)46/h15-19,40-43,45H,1-14H3
InChI_3D	1S/C38H52O10/c1-15(2)18(22-29(43)35(7,8)33(47)36(9,10)30(22)44)20-26(40)21(28(42)24(27(20)41)25(39)17(5)6)19(16(3)4)23-31(45)37(11,12)34(48)38(13,14)32(23)46/h15-19,40-43,45H,1-14H3/t18-,19-/m1/s1
AuxInfo	1/0/N:30,31,32,33,28,29,20,21,24,25,22,23,26,27,37,38,36,34,35,2,3,7,8,1,15,6,4,5,9,11,10,12,13,14,16,18,17,19,43,46,44,45,47,39,48,40,41,42/E:(1,2,3,4)(5,6)(7,8,11,12)(9,10,13,14)(15,16)(18,19)(20,21)(22,23)(27,28)(29,31)(30,32)(33,34)(35,37)(36,38)(41,42)(43,45)(44,46)(47,48)/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;d7;d8;s7;s8;;;s1;s9s13;s10s14;s11s13;s12s14;s16;s16;s17;s17;s18;s18;s19;s19;;;;;;;s2s7;s3s8;s15s28s29;s30s31s34;s32s33s35;d11;d12;d13;d14;d15;s4;s5;s6;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;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;s35;s36;s37;s38;s44;s45;s46;s47;s48;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-3.9037,3.2437,0;3.9037,3.2437,0;-3.9038,4.2438,0;4.7668,2.7387,0;-4.7669,2.7387,0;3.9038,4.2438,0;-5.6478,4.2438,0;5.6478,4.2438,0;0,-1,0;-4.7758,4.7438,0;5.6389,3.2387,0;-5.6389,3.2387,0;4.7758,4.7438,0;-3.6522,6.0855,0;-5.8994,6.0855,0;6.2293,1.5913,0;7.3643,3.5307,0;-7.3643,3.5307,0;-6.2293,1.5913,0;5.8994,6.0855,0;3.6522,6.0855,0;1.7321,-2,0;.366,-2.366,0;-3.7506,2.0032,0;-3.3805,.6382,0;2.7557,3.7382,0;1.3907,4.1082,0;-2.3856,2.3732,0;2.3856,2.3732,0;.866,-1.5,0;-2.8831,1.5057,0;1.8882,3.2407,0;-4.7624,1.7387,0;3.0385,4.7451,0;-6.5153,4.7413,0;6.5153,4.7413,0;-.866,-1.5,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;-3.0385,4.7451,0;4.7591,.9887,0;-3.2689,5.7645,0;-4.0356,6.4065,0;-3.3312,6.4688,0;-5.516,6.4065,0;-6.2827,5.7645,0;-6.2204,6.4688,0;5.7586,1.4226,0;6.7,1.76,0;6.398,1.1206,0;7.4478,3.0377,0;7.2809,4.0237,0;7.8573,3.6141,0;-7.2809,4.0237,0;-7.4478,3.0377,0;-7.8573,3.6141,0;-6.7,1.76,0;-5.7586,1.4226,0;-6.398,1.1206,0;6.2827,5.7645,0;5.516,6.4065,0;6.2204,6.4688,0;4.0356,6.4065,0;3.3312,6.4688,0;3.2689,5.7645,0;1.4821,-2.433,0;1.9821,-1.567,0;2.1651,-2.25,0;.799,-2.616,0;-.067,-2.116,0;.116,-2.799,0;-3.9993,1.5694,0;-3.5018,2.4369,0;-4.1843,2.2519,0;-3.8143,.887,0;-2.9468,.3895,0;-3.6292,.2045,0;3.0044,3.3044,0;2.507,4.1719,0;3.1894,3.9869,0;1.8245,4.3569,0;.957,3.8595,0;1.142,4.542,0;-2.1369,2.807,0;2.6343,1.9395,0;1.116,-1.067,0;-2.4493,1.257,0;1.4544,2.992,0;-1.7321,-.5038,0;2.1662,.2456,0;-.433,3.2604,0;-2.6051,4.4957,0;4.325,.7406,0;
Duplicates	ChEBI188106
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188106.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188106.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188106.sdf