CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180796_s0 (96581)

Formula C₄₈H₅₄O₁₂S

MW 855.01

InChIKey XDNKTLAALFJTNB-HMRFDABBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 115

Number_Heavy_Atoms 61

Number_Rings 6

Number_Bonds 120

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 12

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 10.08

logP 11.6746

PSA 169.32

MR 240.998

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -357.37149

PM7_Total_Energy_ev -10340.89292

PM7_Electronic_Energy_ev -148754.62955

PM7_Dipole_Debye 10.54631

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.422

PM7_LUMO_Energy_ev -0.934

PM7_COSMO_Area_square_ang 660.91

PM7_COSMO_Volue_cubic_ang 1037.11

PM7_Electron_Affinity_ev 0.934

PM7_Ionization_Energy_ev 8.422

PM7_Energy_Gap_ev 7.488

PM7_Global_Hardness_ev 3.744

PM7_Global_Softness_ev 0.2670940170940171

PM7_Chemical_Potential_ev -4.678

PM7_Electronigativity_ev 4.678

PM7_Back_Donation_Energy_ev -0.936

PM7_Electrophilicity_ev 2.922500534188034

OPENEYE_Name [(2~{S})-2-[10-[7,10-bis(1,1-dimethylallyl)-2,2-dimethyl-8-oxo-pyrano[3,2-g]chromen-5-yl]oxy-5-(1,1-dimethylallyloxy)-2,2-dimethyl-8-oxo-pyrano[3,2-g]chromen-7-yl]-2-methyl-but-3-enyl] hydrogen sulfate

SMILES c12c(c(c3c(c1Oc4c5c(c(c6c4OC(C=C6)(C)C)OC(C=C)(C)C)cc(c(=O)o5)C(C=C)(C)COS(=O)(=O)O)C=CC(O3)(C)C)C(C=C)(C)C)oc(=O)c(c2)C(C=C)(C)C

Canonical_SMILES C=CC(c1cc2c(Oc3c4OC(C)(C)C=Cc4c(c4c3oc(=O)c(c4)[C@@](COS(=O)(=O)O)(C=C)C)OC(C=C)(C)C)c3C=CC(Oc3c(c2oc1=O)C(C=C)(C)C)(C)C)(C)C

InChI 1/C48H54O12S/c1-16-43(5,6)31-24-29-34(27-20-22-46(11,12)59-37(27)33(44(7,8)17-2)36(29)56-41(31)49)55-40-38-30(25-32(42(50)57-38)48(15,19-4)26-54-61(51,52)53)35(58-45(9,10)18-3)28-21-23-47(13,14)60-39(28)40/h16-25H,1-4,26H2,5-15H3,(H,51,52,53)/f/h51H

InChI_3D 1S/C48H54O12S/c1-16-43(5,6)31-24-29-34(27-20-22-46(11,12)59-37(27)33(44(7,8)17-2)36(29)56-41(31)49)55-40-38-30(25-32(42(50)57-38)48(15,19-4)26-54-61(51,52)53)35(58-45(9,10)18-3)28-21-23-47(13,14)60-39(28)40/h16-25H,1-4,26H2,5-15H3,(H,51,52,53)/t48-/m1/s1

AuxInfo 1/1/N:24,23,26,25,39,40,37,38,42,43,33,34,35,36,41,28,27,30,29,13,14,17,18,15,16,44,2,4,1,3,19,20,5,10,11,6,7,8,9,12,21,22,46,45,48,31,32,47,49,50,51,52,57,60,58,53,54,59,55,56,61/E:(5,6)(7,8)(9,10)(11,12)(13,14)(51,52,53)/F:24,23,26,25,39,40,37,38,42,43,33,34,35,36,41,28,27,30,29,13,14,17,18,15,16,44,2,4,1,3,19,20,5,10,11,6,7,8,9,12,21,22,46,45,48,31,32,47,49,50,57,51,52,60,58,53,54,59,55,56,61/E:(5,6)(7,8)(9,10)(11,12)(13,14)(52,53)/CRV:61.6/rA:115cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1s5;s2d5;d3;s4;s1d2;s3d4;s8d9;s2;s4;s1;s3;d13;d14;d15;d16;s19;s20;;;;;d23;d24;d25;d26;s17;s18;s31;s31;s32;s32;;;;;;;;;s5s27s37s38;s19s28s39s40;s20s29s41s44;s30s42s43;d21;d22;;;s6s21;s8s22;s7s31;s9s32;;s10s12;s11s48;s44;d51d52s57s60;s13;s14;s15;s16;s17;s18;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s57;/rC:1.7358,0,0;3.4735,.0022,0;5.8467,3.1393,0;4.9771,4.6438,0;2.6038,-1.5045,0;1.7371,-1.0056,0;3.4738,-1.0059,0;4.976,2.6361,0;4.1048,4.1385,0;2.6012,.5067,0;5.851,4.1421,0;4.1097,3.1357,0;4.3415,.5093,0;4.9806,5.649,0;.8679,.5078,0;6.7212,2.6431,0;5.2154,.0028,0;4.1041,6.1511,0;;6.7171,1.6375,0;0,-1.0056,0;5.8471,1.1332,0;1.7347,-4.7537,0;-1.7378,1.995,0;7.5806,-.5955,0;8.2358,7.5148,0;2.6012,-4.2545,0;-1.7349,.995,0;7.0816,.2711,0;7.3693,7.0156,0;5.2158,-1.0053,0;3.2317,5.6459,0;6.2007,-.8322,0;5.8119,-2.6506,0;2.6295,7.289,0;1.5093,5.3365,0;3.6021,-3.2554,0;1.6021,-3.2535,0;-1.365,-.37,0;-.37,1.365,0;8.0836,2.0019,0;8.3684,6.0147,0;6.3684,6.0166,0;8.448,.6355,0;2.6021,-3.2545,0;-.8675,.4975,0;7.5826,1.1365,0;7.3684,6.0156,0;-.8653,-1.5068,0;5.8474,.1332,0;9.6779,-1.232,0;10.6799,.4989,0;.8679,-1.5034,0;4.9812,1.6345,0;4.3422,-1.5069,0;3.2359,4.6385,0;11.0443,-.8676,0;2.5965,2.2567,0;7.3674,5.0156,0;9.3135,.1345,0;10.1789,-.3665,0;4.3406,1.0093,0;5.4136,5.899,0;.8679,1.0078,0;7.1538,2.8938,0;5.6486,.2525,0;4.1029,6.6511,0;1.7342,-5.2537,0;1.3019,-4.5033,0;-2.1716,2.2437,0;-1.3055,2.2462,0;7.33,-1.0283,0;8.0806,-.5961,0;8.2363,8.0148,0;8.6686,7.2644,0;3.034,-4.5049,0;-2.1672,.7437,0;6.5816,.2717,0;6.9365,7.2661,0;6.1141,-.3397,0;6.2873,-1.3246,0;6.6931,-.7456,0;6.282,-2.4803,0;5.3418,-2.821,0;5.9823,-3.1207,0;3.0989,7.4611,0;2.16,7.1169,0;2.4574,7.7585,0;1.4209,5.8287,0;1.5977,4.8444,0;1.0172,5.2481,0;3.6026,-2.7554,0;3.6017,-3.7554,0;4.1021,-3.2559,0;1.6017,-3.7535,0;1.6026,-2.7535,0;1.1021,-3.2531,0;-.9312,-.6187,0;-1.7987,-.1212,0;-1.6137,-.8037,0;-.8037,1.6137,0;.0638,1.1162,0;-.1212,1.7987,0;8.5163,1.7514,0;7.6509,2.2525,0;8.3341,2.4347,0;8.3688,6.5147,0;8.3679,5.5147,0;8.8684,6.0142,0;6.3679,5.5166,0;6.3688,6.5166,0;5.8684,6.0171,0;8.1975,.2028,0;8.6985,1.0682,0;11.0438,-1.3676,0;

Duplicates ChEBI180796_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180796_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180796_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180796_s0.sdf

Formula	C₄₈H₅₄O₁₂S
MW	855.01
InChIKey	XDNKTLAALFJTNB-HMRFDABBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	115
Number_Heavy_Atoms	61
Number_Rings	6
Number_Bonds	120
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	12
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	10.08
logP	11.6746
PSA	169.32
MR	240.998
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-357.37149
PM7_Total_Energy_ev	-10340.89292
PM7_Electronic_Energy_ev	-148754.62955
PM7_Dipole_Debye	10.54631
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.422
PM7_LUMO_Energy_ev	-0.934
PM7_COSMO_Area_square_ang	660.91
PM7_COSMO_Volue_cubic_ang	1037.11
PM7_Electron_Affinity_ev	0.934
PM7_Ionization_Energy_ev	8.422
PM7_Energy_Gap_ev	7.488
PM7_Global_Hardness_ev	3.744
PM7_Global_Softness_ev	0.2670940170940171
PM7_Chemical_Potential_ev	-4.678
PM7_Electronigativity_ev	4.678
PM7_Back_Donation_Energy_ev	-0.936
PM7_Electrophilicity_ev	2.922500534188034
OPENEYE_Name	[(2~{S})-2-[10-[7,10-bis(1,1-dimethylallyl)-2,2-dimethyl-8-oxo-pyrano[3,2-g]chromen-5-yl]oxy-5-(1,1-dimethylallyloxy)-2,2-dimethyl-8-oxo-pyrano[3,2-g]chromen-7-yl]-2-methyl-but-3-enyl] hydrogen sulfate
SMILES	c12c(c(c3c(c1Oc4c5c(c(c6c4OC(C=C6)(C)C)OC(C=C)(C)C)cc(c(=O)o5)C(C=C)(C)COS(=O)(=O)O)C=CC(O3)(C)C)C(C=C)(C)C)oc(=O)c(c2)C(C=C)(C)C
Canonical_SMILES	C=CC(c1cc2c(Oc3c4OC(C)(C)C=Cc4c(c4c3oc(=O)c(c4)[C@@](COS(=O)(=O)O)(C=C)C)OC(C=C)(C)C)c3C=CC(Oc3c(c2oc1=O)C(C=C)(C)C)(C)C)(C)C
InChI	1/C48H54O12S/c1-16-43(5,6)31-24-29-34(27-20-22-46(11,12)59-37(27)33(44(7,8)17-2)36(29)56-41(31)49)55-40-38-30(25-32(42(50)57-38)48(15,19-4)26-54-61(51,52)53)35(58-45(9,10)18-3)28-21-23-47(13,14)60-39(28)40/h16-25H,1-4,26H2,5-15H3,(H,51,52,53)/f/h51H
InChI_3D	1S/C48H54O12S/c1-16-43(5,6)31-24-29-34(27-20-22-46(11,12)59-37(27)33(44(7,8)17-2)36(29)56-41(31)49)55-40-38-30(25-32(42(50)57-38)48(15,19-4)26-54-61(51,52)53)35(58-45(9,10)18-3)28-21-23-47(13,14)60-39(28)40/h16-25H,1-4,26H2,5-15H3,(H,51,52,53)/t48-/m1/s1
AuxInfo	1/1/N:24,23,26,25,39,40,37,38,42,43,33,34,35,36,41,28,27,30,29,13,14,17,18,15,16,44,2,4,1,3,19,20,5,10,11,6,7,8,9,12,21,22,46,45,48,31,32,47,49,50,51,52,57,60,58,53,54,59,55,56,61/E:(5,6)(7,8)(9,10)(11,12)(13,14)(51,52,53)/F:24,23,26,25,39,40,37,38,42,43,33,34,35,36,41,28,27,30,29,13,14,17,18,15,16,44,2,4,1,3,19,20,5,10,11,6,7,8,9,12,21,22,46,45,48,31,32,47,49,50,57,51,52,60,58,53,54,59,55,56,61/E:(5,6)(7,8)(9,10)(11,12)(13,14)(52,53)/CRV:61.6/rA:115cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1s5;s2d5;d3;s4;s1d2;s3d4;s8d9;s2;s4;s1;s3;d13;d14;d15;d16;s19;s20;;;;;d23;d24;d25;d26;s17;s18;s31;s31;s32;s32;;;;;;;;;s5s27s37s38;s19s28s39s40;s20s29s41s44;s30s42s43;d21;d22;;;s6s21;s8s22;s7s31;s9s32;;s10s12;s11s48;s44;d51d52s57s60;s13;s14;s15;s16;s17;s18;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s57;/rC:1.7358,0,0;3.4735,.0022,0;5.8467,3.1393,0;4.9771,4.6438,0;2.6038,-1.5045,0;1.7371,-1.0056,0;3.4738,-1.0059,0;4.976,2.6361,0;4.1048,4.1385,0;2.6012,.5067,0;5.851,4.1421,0;4.1097,3.1357,0;4.3415,.5093,0;4.9806,5.649,0;.8679,.5078,0;6.7212,2.6431,0;5.2154,.0028,0;4.1041,6.1511,0;;6.7171,1.6375,0;0,-1.0056,0;5.8471,1.1332,0;1.7347,-4.7537,0;-1.7378,1.995,0;7.5806,-.5955,0;8.2358,7.5148,0;2.6012,-4.2545,0;-1.7349,.995,0;7.0816,.2711,0;7.3693,7.0156,0;5.2158,-1.0053,0;3.2317,5.6459,0;6.2007,-.8322,0;5.8119,-2.6506,0;2.6295,7.289,0;1.5093,5.3365,0;3.6021,-3.2554,0;1.6021,-3.2535,0;-1.365,-.37,0;-.37,1.365,0;8.0836,2.0019,0;8.3684,6.0147,0;6.3684,6.0166,0;8.448,.6355,0;2.6021,-3.2545,0;-.8675,.4975,0;7.5826,1.1365,0;7.3684,6.0156,0;-.8653,-1.5068,0;5.8474,.1332,0;9.6779,-1.232,0;10.6799,.4989,0;.8679,-1.5034,0;4.9812,1.6345,0;4.3422,-1.5069,0;3.2359,4.6385,0;11.0443,-.8676,0;2.5965,2.2567,0;7.3674,5.0156,0;9.3135,.1345,0;10.1789,-.3665,0;4.3406,1.0093,0;5.4136,5.899,0;.8679,1.0078,0;7.1538,2.8938,0;5.6486,.2525,0;4.1029,6.6511,0;1.7342,-5.2537,0;1.3019,-4.5033,0;-2.1716,2.2437,0;-1.3055,2.2462,0;7.33,-1.0283,0;8.0806,-.5961,0;8.2363,8.0148,0;8.6686,7.2644,0;3.034,-4.5049,0;-2.1672,.7437,0;6.5816,.2717,0;6.9365,7.2661,0;6.1141,-.3397,0;6.2873,-1.3246,0;6.6931,-.7456,0;6.282,-2.4803,0;5.3418,-2.821,0;5.9823,-3.1207,0;3.0989,7.4611,0;2.16,7.1169,0;2.4574,7.7585,0;1.4209,5.8287,0;1.5977,4.8444,0;1.0172,5.2481,0;3.6026,-2.7554,0;3.6017,-3.7554,0;4.1021,-3.2559,0;1.6017,-3.7535,0;1.6026,-2.7535,0;1.1021,-3.2531,0;-.9312,-.6187,0;-1.7987,-.1212,0;-1.6137,-.8037,0;-.8037,1.6137,0;.0638,1.1162,0;-.1212,1.7987,0;8.5163,1.7514,0;7.6509,2.2525,0;8.3341,2.4347,0;8.3688,6.5147,0;8.3679,5.5147,0;8.8684,6.0142,0;6.3679,5.5166,0;6.3688,6.5166,0;5.8684,6.0171,0;8.1975,.2028,0;8.6985,1.0682,0;11.0438,-1.3676,0;
Duplicates	ChEBI180796_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180796_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180796_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180796_s0.sdf