CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191054_s0 (104913)

Formula C₃₆H₅₄O₁₁

MW 662.82

InChIKey WFAOGVATCATFDU-YUWAKPQFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 101

Number_Heavy_Atoms 47

Number_Rings 6

Number_Bonds 106

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 15

ONatoms 11

HB_Donor 6

HB_Acceptor 9

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 3.27

logP 3.2999

PSA 191.05

MR 171.009

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -500.30283

PM7_Total_Energy_ev -8400.16382

PM7_Electronic_Energy_ev -99665.50354

PM7_Dipole_Debye 5.11259

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.256

PM7_LUMO_Energy_ev 0.087

PM7_COSMO_Area_square_ang 572.34

PM7_COSMO_Volue_cubic_ang 795.91

PM7_Electron_Affinity_ev -0.087

PM7_Ionization_Energy_ev 9.256

PM7_Energy_Gap_ev 9.343

PM7_Global_Hardness_ev 4.6715

PM7_Global_Softness_ev 0.21406400513753612

PM7_Chemical_Potential_ev -4.5845

PM7_Electronigativity_ev 4.5845

PM7_Back_Donation_Energy_ev -1.167875

PM7_Electrophilicity_ev 2.249560125227443

OPENEYE_Name (2~{R},3~{R},4~{S},5~{S},6~{S})-6-[[(2~{S},3~{S},4~{S},4~{a}~{R},6~{a}~{R},6~{b}~{S},8~{a}~{S},12~{a}~{R},14~{a}~{S},14~{b}~{R})-8~{a}-carboxy-4-formyl-2-hydroxy-4,6~{a},6~{b},11,11,14~{b}-hexamethyl-1,2,3,4~{a},5,6,7,8,9,10,12,12~{a},14,14~{a}-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

SMILES C1=C2C3CC(CCC3(CCC2(C4(CCC5C(C(C(CC5(C4C1)C)O)OC6C(C(C(C(O6)C(=O)O)O)O)O)(C=O)C)C)C)C(=O)O)(C)C

Canonical_SMILES O=C[C@]1(C)[C@H](O[C@H]2O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]2O)O)O)[C@@H](O)C[C@]2([C@H]1CC[C@@]1([C@H]2CC=C2[C@@]1(C)CC[C@@]1([C@@H]2CC(CC1)(C)C)C(=O)O)C)C

InChI 1/C36H54O11/c1-31(2)11-13-36(30(44)45)14-12-34(5)18(19(36)15-31)7-8-22-32(3)16-20(38)27(33(4,17-37)21(32)9-10-35(22,34)6)47-29-25(41)23(39)24(40)26(46-29)28(42)43/h7,17,19-27,29,38-41H,8-16H2,1-6H3,(H,42,43)(H,44,45)/f/h42,44H

InChI_3D 1S/C36H54O11/c1-31(2)11-13-36(30(44)45)14-12-34(5)18(19(36)15-31)7-8-22-32(3)16-20(38)27(33(4,17-37)21(32)9-10-35(22,34)6)47-29-25(41)23(39)24(40)26(46-29)28(42)43/h7,17,19-27,29,38-41H,8-16H2,1-6H3,(H,42,43)(H,44,45)/t19-,20+,21-,22+,23+,24-,25+,26-,27-,29-,32+,33+,34-,35-,36+/m1/s1

AuxInfo 1/1/N:35,36,34,32,31,33,1,6,7,11,12,8,10,9,13,14,3,2,15,19,18,17,21,20,22,16,23,4,24,5,30,29,26,25,28,27,37,43,45,44,46,38,41,39,42,40,47/E:(1,2)(42,43)(44,45)/F:35,36,34,32,31,33,1,6,7,11,12,8,10,9,13,14,3,2,15,19,18,17,21,20,22,16,23,4,24,5,30,29,26,25,28,27,37,43,45,44,46,41,38,42,39,40,47/E:(1,2)/rA:101cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;;;s8;;s7;s10;;;s2s13;s4;s6;s7;s14;s16;s20;s21;s19;s22;s2s8;s3s18s23;s5s9s10s15;s11s17s25;s14s17s18;s12s13;s25;s26;s28;s29;s30;s30;d3;d4;d5;s16s24;s4;s5;s19;s20;s21;s22;s23s24;s1;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s41;s42;s43;s44;s45;s46;/rC:5.9404,4.8561,0;5.9468,5.8661,0;.5796,4.2171,0;-1.2132,2.441,0;6.8705,9.1393,0;5.0621,4.354,0;2.4397,5.8998,0;5.0781,7.4121,0;5.9716,7.9121,0;7.7422,7.8922,0;3.323,6.3973,0;8.6197,7.3671,0;7.7128,5.845,0;3.2998,3.3713,0;6.8347,6.3653,0;-.8675,1.5027,0;4.1818,4.8681,0;2.4373,4.8805,0;2.4315,2.8725,0;-.8675,.4975,0;;.8675,.4975,0;1.5589,3.3794,0;.8675,1.5027,0;5.0723,6.3823,0;1.5655,4.3844,0;6.8496,7.3894,0;4.1939,5.882,0;3.3041,4.3713,0;8.6023,6.3426,0;5.0645,5.3823,0;.9774,6.0326,0;3.3222,5.3918,0;2.4351,3.8764,0;10.3303,6.6192,0;9.1766,4.6895,0;-.0583,4.9872,0;-.5734,3.2096,0;7.7425,9.6289,0;0,2.0104,0;-2.1987,2.6108,0;6.0106,9.6496,0;3.5532,1.5293,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;1.2132,2.441,0;6.3721,4.6038,0;.4055,3.7483,0;5.3818,3.9695,0;4.7389,3.9725,0;1.9469,5.8155,0;2.2724,6.3709,0;4.585,7.3294,0;4.9122,7.8838,0;5.6553,8.2994,0;6.298,8.2908,0;7.4255,8.2791,0;8.0689,8.2707,0;3.0057,6.7837,0;3.6485,6.7768,0;8.7982,7.8342,0;9.1106,7.2722,0;8.0293,5.4579,0;7.3868,5.4659,0;3.7925,3.4563,0;3.4694,2.9009,0;6.405,6.6209,0;-1.3597,1.4149,0;4.1784,4.3681,0;2.4338,4.3805,0;2.1091,2.4903,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.067,3.4688,0;1.3597,1.4149,0;5.5645,5.3784,0;4.5645,5.3862,0;5.0606,4.8823,0;.5065,5.8646,0;1.4483,6.2007,0;.8094,6.5035,0;3.5673,4.956,0;3.0771,5.8276,0;2.8864,5.1467,0;2.1877,4.3109,0;2.6826,3.4419,0;2.0007,3.629,0;10.2513,7.1129,0;10.4093,6.1255,0;10.824,6.6982,0;9.6489,4.8536,0;8.7043,4.5254,0;9.3407,4.2172,0;-2.3716,3.08,0;6.0166,10.1496,0;3.3811,1.0598,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;

Duplicates ChEBI191054_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191054_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191054_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191054_s0.sdf

Formula	C₃₆H₅₄O₁₁
MW	662.82
InChIKey	WFAOGVATCATFDU-YUWAKPQFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	101
Number_Heavy_Atoms	47
Number_Rings	6
Number_Bonds	106
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	15
ONatoms	11
HB_Donor	6
HB_Acceptor	9
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	3.27
logP	3.2999
PSA	191.05
MR	171.009
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-500.30283
PM7_Total_Energy_ev	-8400.16382
PM7_Electronic_Energy_ev	-99665.50354
PM7_Dipole_Debye	5.11259
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.256
PM7_LUMO_Energy_ev	0.087
PM7_COSMO_Area_square_ang	572.34
PM7_COSMO_Volue_cubic_ang	795.91
PM7_Electron_Affinity_ev	-0.087
PM7_Ionization_Energy_ev	9.256
PM7_Energy_Gap_ev	9.343
PM7_Global_Hardness_ev	4.6715
PM7_Global_Softness_ev	0.21406400513753612
PM7_Chemical_Potential_ev	-4.5845
PM7_Electronigativity_ev	4.5845
PM7_Back_Donation_Energy_ev	-1.167875
PM7_Electrophilicity_ev	2.249560125227443
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{S})-6-[[(2~{S},3~{S},4~{S},4~{a}~{R},6~{a}~{R},6~{b}~{S},8~{a}~{S},12~{a}~{R},14~{a}~{S},14~{b}~{R})-8~{a}-carboxy-4-formyl-2-hydroxy-4,6~{a},6~{b},11,11,14~{b}-hexamethyl-1,2,3,4~{a},5,6,7,8,9,10,12,12~{a},14,14~{a}-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	C1=C2C3CC(CCC3(CCC2(C4(CCC5C(C(C(CC5(C4C1)C)O)OC6C(C(C(C(O6)C(=O)O)O)O)O)(C=O)C)C)C)C(=O)O)(C)C
Canonical_SMILES	O=C[C@]1(C)[C@H](O[C@H]2O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]2O)O)O)[C@@H](O)C[C@]2([C@H]1CC[C@@]1([C@H]2CC=C2[C@@]1(C)CC[C@@]1([C@@H]2CC(CC1)(C)C)C(=O)O)C)C
InChI	1/C36H54O11/c1-31(2)11-13-36(30(44)45)14-12-34(5)18(19(36)15-31)7-8-22-32(3)16-20(38)27(33(4,17-37)21(32)9-10-35(22,34)6)47-29-25(41)23(39)24(40)26(46-29)28(42)43/h7,17,19-27,29,38-41H,8-16H2,1-6H3,(H,42,43)(H,44,45)/f/h42,44H
InChI_3D	1S/C36H54O11/c1-31(2)11-13-36(30(44)45)14-12-34(5)18(19(36)15-31)7-8-22-32(3)16-20(38)27(33(4,17-37)21(32)9-10-35(22,34)6)47-29-25(41)23(39)24(40)26(46-29)28(42)43/h7,17,19-27,29,38-41H,8-16H2,1-6H3,(H,42,43)(H,44,45)/t19-,20+,21-,22+,23+,24-,25+,26-,27-,29-,32+,33+,34-,35-,36+/m1/s1
AuxInfo	1/1/N:35,36,34,32,31,33,1,6,7,11,12,8,10,9,13,14,3,2,15,19,18,17,21,20,22,16,23,4,24,5,30,29,26,25,28,27,37,43,45,44,46,38,41,39,42,40,47/E:(1,2)(42,43)(44,45)/F:35,36,34,32,31,33,1,6,7,11,12,8,10,9,13,14,3,2,15,19,18,17,21,20,22,16,23,4,24,5,30,29,26,25,28,27,37,43,45,44,46,41,38,42,39,40,47/E:(1,2)/rA:101cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;;;s8;;s7;s10;;;s2s13;s4;s6;s7;s14;s16;s20;s21;s19;s22;s2s8;s3s18s23;s5s9s10s15;s11s17s25;s14s17s18;s12s13;s25;s26;s28;s29;s30;s30;d3;d4;d5;s16s24;s4;s5;s19;s20;s21;s22;s23s24;s1;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s41;s42;s43;s44;s45;s46;/rC:5.9404,4.8561,0;5.9468,5.8661,0;.5796,4.2171,0;-1.2132,2.441,0;6.8705,9.1393,0;5.0621,4.354,0;2.4397,5.8998,0;5.0781,7.4121,0;5.9716,7.9121,0;7.7422,7.8922,0;3.323,6.3973,0;8.6197,7.3671,0;7.7128,5.845,0;3.2998,3.3713,0;6.8347,6.3653,0;-.8675,1.5027,0;4.1818,4.8681,0;2.4373,4.8805,0;2.4315,2.8725,0;-.8675,.4975,0;;.8675,.4975,0;1.5589,3.3794,0;.8675,1.5027,0;5.0723,6.3823,0;1.5655,4.3844,0;6.8496,7.3894,0;4.1939,5.882,0;3.3041,4.3713,0;8.6023,6.3426,0;5.0645,5.3823,0;.9774,6.0326,0;3.3222,5.3918,0;2.4351,3.8764,0;10.3303,6.6192,0;9.1766,4.6895,0;-.0583,4.9872,0;-.5734,3.2096,0;7.7425,9.6289,0;0,2.0104,0;-2.1987,2.6108,0;6.0106,9.6496,0;3.5532,1.5293,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;1.2132,2.441,0;6.3721,4.6038,0;.4055,3.7483,0;5.3818,3.9695,0;4.7389,3.9725,0;1.9469,5.8155,0;2.2724,6.3709,0;4.585,7.3294,0;4.9122,7.8838,0;5.6553,8.2994,0;6.298,8.2908,0;7.4255,8.2791,0;8.0689,8.2707,0;3.0057,6.7837,0;3.6485,6.7768,0;8.7982,7.8342,0;9.1106,7.2722,0;8.0293,5.4579,0;7.3868,5.4659,0;3.7925,3.4563,0;3.4694,2.9009,0;6.405,6.6209,0;-1.3597,1.4149,0;4.1784,4.3681,0;2.4338,4.3805,0;2.1091,2.4903,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.067,3.4688,0;1.3597,1.4149,0;5.5645,5.3784,0;4.5645,5.3862,0;5.0606,4.8823,0;.5065,5.8646,0;1.4483,6.2007,0;.8094,6.5035,0;3.5673,4.956,0;3.0771,5.8276,0;2.8864,5.1467,0;2.1877,4.3109,0;2.6826,3.4419,0;2.0007,3.629,0;10.2513,7.1129,0;10.4093,6.1255,0;10.824,6.6982,0;9.6489,4.8536,0;8.7043,4.5254,0;9.3407,4.2172,0;-2.3716,3.08,0;6.0166,10.1496,0;3.3811,1.0598,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;
Duplicates	ChEBI191054_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191054_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191054_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191054_s0.sdf