CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190849_t1 (104735)

Formula C₃₅H₅₄O₈

MW 602.81

InChIKey LSSAAWKWMUWXCC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 97

Number_Heavy_Atoms 43

Number_Rings 4

Number_Bonds 100

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 12

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.53

logP 6.6852

PSA 118.59

MR 169.478

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -342.93872

PM7_Total_Energy_ev -7389.71505

PM7_Electronic_Energy_ev -90344.07466

PM7_Dipole_Debye 6.01293

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.151

PM7_LUMO_Energy_ev -0.045

PM7_COSMO_Area_square_ang 547.62

PM7_COSMO_Volue_cubic_ang 791.56

PM7_Electron_Affinity_ev 0.045

PM7_Ionization_Energy_ev 9.151

PM7_Energy_Gap_ev 9.106

PM7_Global_Hardness_ev 4.553

PM7_Global_Softness_ev 0.21963540522732264

PM7_Chemical_Potential_ev -4.598

PM7_Electronigativity_ev 4.598

PM7_Back_Donation_Energy_ev -1.13825

PM7_Electrophilicity_ev 2.3217223808477927

OPENEYE_Name (2~{S})-1-(2,4-dihydroxy-3-furyl)-2-[(1~{S},2~{S},6~{R})-2-[(~{E})-3-hydroxy-2-[(2~{R},3~{R},6~{S})-6-[(~{E},3~{S})-3-[(2~{R},3~{S},5~{R})-5-[(1~{S})-1-methoxyethyl]-3-methyl-tetrahydrofuran-2-yl]but-1-enyl]-3-methyl-tetrahydropyran-2-yl]prop-1-enyl]-6-methyl-cyclohexyl]propan-1-one

SMILES c1(c(coc1O)O)C(=O)C(C2C(CCCC2C)C=C(C3C(CCC(O3)C=CC(C4C(CC(O4)C(C)OC)C)C)C)CO)C

Canonical_SMILES CO[C@H]([C@H]1C[C@@H]([C@@H](O1)[C@H](/C=C/[C@@H]1CC[C@H]([C@@H](O1)/C(=C/[C@H]1CCC[C@H]([C@@H]1[C@@H](C(=O)c1c(O)occ1O)C)C)/CO)C)C)C)C

InChI 1/C35H54O8/c1-19-9-8-10-25(30(19)23(5)32(38)31-28(37)18-41-35(31)39)16-26(17-36)34-21(3)12-14-27(42-34)13-11-20(2)33-22(4)15-29(43-33)24(6)40-7/h11,13,16,18-25,27,29-30,33-34,36-37,39H,8-10,12,14-15,17H2,1-7H3

InChI_3D 1S/C35H54O8/c1-19-9-8-10-25(30(19)23(5)32(38)31-28(37)18-41-35(31)39)16-26(17-36)34-21(3)12-14-27(42-34)13-11-20(2)33-22(4)15-29(43-33)24(6)40-7/h11,13,16,18-25,27,29-30,33-34,36-37,39H,8-10,12,14-15,17H2,1-7H3/b13-11+,26-16+/t19-,20+,21-,22+,23+,24+,25-,27-,29-,30-,33+,34-/m1/s1

AuxInfo 1/0/N:26,28,25,27,29,30,31,10,13,11,6,14,4,12,15,5,32,9,20,33,19,21,34,35,16,8,17,2,23,22,1,7,24,18,3,42,36,41,37,43,38,39,40/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;;;w4;s1;w5;d2;;s10;;s10;s12;;s5s11;s4s12;s8;s14s18;s13;s15;s16s20;s15;s21;s19;s20;s21;;;;;s8;s6s24s28;s7s22s29;s23s30;s2;s3;s3s9;s17s18;s23s24;d7;s32;s31s35;s4;s5;s6;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s34;s35;s36;s37;s42;/rC:6.9861,3.7076,0;7.2596,2.7441,0;7.818,4.2624,0;-1.852,1.3271,0;2.1987,2.6108,0;-2.4963,2.0919,0;5.344,4.3126,0;1.2132,2.441,0;8.2604,2.7041,0;1.4767,5.3708,0;1.8141,4.4294,0;-.8675,.4975,0;2.1188,6.1375,0;;-6.5463,.6993,0;2.8037,4.2529,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;3.1083,5.961,0;-6.2046,1.6407,0;3.4558,5.0178,0;-5.7562,.0864,0;-5.2035,1.609,0;2.5912,.7997,0;3.1083,7.711,0;-5.9654,3.3742,0;-3.3051,.9318,0;5.2152,2.9042,0;-7.6635,-1.8946,0;-5.5292,-2.5614,0;.5734,3.2096,0;-3.4807,1.9163,0;4.5754,3.6728,0;-6.9699,-1.1742,0;6.6409,1.9585,0;7.8551,5.2617,0;8.6068,3.6471,0;0,2.0104,0;-4.9254,.6437,0;5.1742,5.298,0;-.0663,3.9782,0;-6.2495,-1.8678,0;-2.022,.8569,0;2.5186,2.2265,0;-2.3262,2.5621,0;8.5383,2.2885,0;1.1557,5.7541,0;1.0429,5.1221,0;1.3214,4.3445,0;1.8126,3.9294,0;-1.0376,.0273,0;-1.36,.5838,0;2.2902,6.6071,0;1.6857,6.3875,0;.321,-.3833,0;-.321,-.3833,0;-6.9961,.9176,0;-6.8101,.2745,0;3.2352,4.0004,0;-1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;3.6006,6.0487,0;-6.69,1.7608,0;3.8888,5.2678,0;-5.435,-.2968,0;-5.2397,2.1077,0;2.6776,.3072,0;3.0837,.8861,0;2.5049,1.2922,0;3.6083,7.711,0;2.6083,7.711,0;3.1083,8.211,0;-5.4701,3.3059,0;-6.4607,3.4426,0;-5.8971,3.8696,0;-3.7974,.8441,0;-3.2173,.4396,0;-2.8129,1.0196,0;5.5995,3.2241,0;4.8309,2.5843,0;5.5351,2.5199,0;-7.3033,-2.2414,0;-8.0237,-1.5478,0;-8.0103,-2.2548,0;-5.1824,-2.2012,0;-5.8759,-2.9216,0;-5.169,-2.9082,0;.1892,2.8897,0;.9577,3.5295,0;-3.5685,2.4085,0;4.1911,3.3529,0;-7.3301,-.8275,0;6.8265,1.4942,0;7.4317,5.5276,0;-.5591,3.8933,0;

Duplicates ChEBI190849_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190849_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190849_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190849_t1.sdf

Formula	C₃₅H₅₄O₈
MW	602.81
InChIKey	LSSAAWKWMUWXCC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	97
Number_Heavy_Atoms	43
Number_Rings	4
Number_Bonds	100
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	12
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.53
logP	6.6852
PSA	118.59
MR	169.478
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-342.93872
PM7_Total_Energy_ev	-7389.71505
PM7_Electronic_Energy_ev	-90344.07466
PM7_Dipole_Debye	6.01293
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.151
PM7_LUMO_Energy_ev	-0.045
PM7_COSMO_Area_square_ang	547.62
PM7_COSMO_Volue_cubic_ang	791.56
PM7_Electron_Affinity_ev	0.045
PM7_Ionization_Energy_ev	9.151
PM7_Energy_Gap_ev	9.106
PM7_Global_Hardness_ev	4.553
PM7_Global_Softness_ev	0.21963540522732264
PM7_Chemical_Potential_ev	-4.598
PM7_Electronigativity_ev	4.598
PM7_Back_Donation_Energy_ev	-1.13825
PM7_Electrophilicity_ev	2.3217223808477927
OPENEYE_Name	(2~{S})-1-(2,4-dihydroxy-3-furyl)-2-[(1~{S},2~{S},6~{R})-2-[(~{E})-3-hydroxy-2-[(2~{R},3~{R},6~{S})-6-[(~{E},3~{S})-3-[(2~{R},3~{S},5~{R})-5-[(1~{S})-1-methoxyethyl]-3-methyl-tetrahydrofuran-2-yl]but-1-enyl]-3-methyl-tetrahydropyran-2-yl]prop-1-enyl]-6-methyl-cyclohexyl]propan-1-one
SMILES	c1(c(coc1O)O)C(=O)C(C2C(CCCC2C)C=C(C3C(CCC(O3)C=CC(C4C(CC(O4)C(C)OC)C)C)C)CO)C
Canonical_SMILES	CO[C@H]([C@H]1C[C@@H]([C@@H](O1)[C@H](/C=C/[C@@H]1CC[C@H]([C@@H](O1)/C(=C/[C@H]1CCC[C@H]([C@@H]1[C@@H](C(=O)c1c(O)occ1O)C)C)/CO)C)C)C)C
InChI	1/C35H54O8/c1-19-9-8-10-25(30(19)23(5)32(38)31-28(37)18-41-35(31)39)16-26(17-36)34-21(3)12-14-27(42-34)13-11-20(2)33-22(4)15-29(43-33)24(6)40-7/h11,13,16,18-25,27,29-30,33-34,36-37,39H,8-10,12,14-15,17H2,1-7H3
InChI_3D	1S/C35H54O8/c1-19-9-8-10-25(30(19)23(5)32(38)31-28(37)18-41-35(31)39)16-26(17-36)34-21(3)12-14-27(42-34)13-11-20(2)33-22(4)15-29(43-33)24(6)40-7/h11,13,16,18-25,27,29-30,33-34,36-37,39H,8-10,12,14-15,17H2,1-7H3/b13-11+,26-16+/t19-,20+,21-,22+,23+,24+,25-,27-,29-,30-,33+,34-/m1/s1
AuxInfo	1/0/N:26,28,25,27,29,30,31,10,13,11,6,14,4,12,15,5,32,9,20,33,19,21,34,35,16,8,17,2,23,22,1,7,24,18,3,42,36,41,37,43,38,39,40/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;;;w4;s1;w5;d2;;s10;;s10;s12;;s5s11;s4s12;s8;s14s18;s13;s15;s16s20;s15;s21;s19;s20;s21;;;;;s8;s6s24s28;s7s22s29;s23s30;s2;s3;s3s9;s17s18;s23s24;d7;s32;s31s35;s4;s5;s6;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s34;s35;s36;s37;s42;/rC:6.9861,3.7076,0;7.2596,2.7441,0;7.818,4.2624,0;-1.852,1.3271,0;2.1987,2.6108,0;-2.4963,2.0919,0;5.344,4.3126,0;1.2132,2.441,0;8.2604,2.7041,0;1.4767,5.3708,0;1.8141,4.4294,0;-.8675,.4975,0;2.1188,6.1375,0;;-6.5463,.6993,0;2.8037,4.2529,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;3.1083,5.961,0;-6.2046,1.6407,0;3.4558,5.0178,0;-5.7562,.0864,0;-5.2035,1.609,0;2.5912,.7997,0;3.1083,7.711,0;-5.9654,3.3742,0;-3.3051,.9318,0;5.2152,2.9042,0;-7.6635,-1.8946,0;-5.5292,-2.5614,0;.5734,3.2096,0;-3.4807,1.9163,0;4.5754,3.6728,0;-6.9699,-1.1742,0;6.6409,1.9585,0;7.8551,5.2617,0;8.6068,3.6471,0;0,2.0104,0;-4.9254,.6437,0;5.1742,5.298,0;-.0663,3.9782,0;-6.2495,-1.8678,0;-2.022,.8569,0;2.5186,2.2265,0;-2.3262,2.5621,0;8.5383,2.2885,0;1.1557,5.7541,0;1.0429,5.1221,0;1.3214,4.3445,0;1.8126,3.9294,0;-1.0376,.0273,0;-1.36,.5838,0;2.2902,6.6071,0;1.6857,6.3875,0;.321,-.3833,0;-.321,-.3833,0;-6.9961,.9176,0;-6.8101,.2745,0;3.2352,4.0004,0;-1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;3.6006,6.0487,0;-6.69,1.7608,0;3.8888,5.2678,0;-5.435,-.2968,0;-5.2397,2.1077,0;2.6776,.3072,0;3.0837,.8861,0;2.5049,1.2922,0;3.6083,7.711,0;2.6083,7.711,0;3.1083,8.211,0;-5.4701,3.3059,0;-6.4607,3.4426,0;-5.8971,3.8696,0;-3.7974,.8441,0;-3.2173,.4396,0;-2.8129,1.0196,0;5.5995,3.2241,0;4.8309,2.5843,0;5.5351,2.5199,0;-7.3033,-2.2414,0;-8.0237,-1.5478,0;-8.0103,-2.2548,0;-5.1824,-2.2012,0;-5.8759,-2.9216,0;-5.169,-2.9082,0;.1892,2.8897,0;.9577,3.5295,0;-3.5685,2.4085,0;4.1911,3.3529,0;-7.3301,-.8275,0;6.8265,1.4942,0;7.4317,5.5276,0;-.5591,3.8933,0;
Duplicates	ChEBI190849_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190849_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190849_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190849_t1.sdf