CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185919 (100503)

Formula C₃₅H₅₄O₁₁

MW 650.8

InChIKey UERRXLUEVHKNBY-BLHHPTNJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 100

Number_Heavy_Atoms 46

Number_Rings 6

Number_Bonds 105

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 15

ONatoms 11

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 1.34

logP 2.7048

PSA 194.21

MR 167.164

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -516.56124

PM7_Total_Energy_ev -8277.80931

PM7_Electronic_Energy_ev -97635.35308

PM7_Dipole_Debye 7.51647

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.234

PM7_LUMO_Energy_ev 0.828

PM7_COSMO_Area_square_ang 561.69

PM7_COSMO_Volue_cubic_ang 783.14

PM7_Electron_Affinity_ev -0.828

PM7_Ionization_Energy_ev 9.234

PM7_Energy_Gap_ev 10.062

PM7_Global_Hardness_ev 5.031

PM7_Global_Softness_ev 0.19876764062810576

PM7_Chemical_Potential_ev -4.203

PM7_Electronigativity_ev 4.203

PM7_Back_Donation_Energy_ev -1.25775

PM7_Electrophilicity_ev 1.7556359570661897

OPENEYE_Name (2~{S},4~{a}~{R},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{a}~{R},9~{R},10~{R},11~{S},12~{a}~{R},14~{b}~{S})-11-hydroxy-9-(hydroxymethyl)-2,6~{a},6~{b},9,12~{a}-pentamethyl-10-[(2~{S},3~{R},4~{S},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-1,3,4,5,6,6~{a},7,8,8~{a},10,11,12,13,14~{b}-tetradecahydropicene-2,4~{a}-dicarboxylic acid

SMILES C1=C2C3CC(CCC3(CCC2(C4(CCC5C(C4C1)(CC(C(C5(C)CO)OC6C(C(C(CO6)O)O)O)O)C)C)C)C(=O)O)(C(=O)O)C

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

InChI 1/C35H54O11/c1-30(28(41)42)10-12-35(29(43)44)13-11-33(4)18(19(35)14-30)6-7-23-31(2)15-20(37)26(46-27-25(40)24(39)21(38)16-45-27)32(3,17-36)22(31)8-9-34(23,33)5/h6,19-27,36-40H,7-17H2,1-5H3,(H,41,42)(H,43,44)/f/h41,43H

InChI_3D 1S/C35H54O11/c1-30(28(41)42)10-12-35(29(43)44)13-11-33(4)18(19(35)14-30)6-7-23-31(2)15-20(37)26(46-27-25(40)24(39)21(38)16-45-27)32(3,17-36)22(31)8-9-34(23,33)5/h6,19-27,36-40H,7-17H2,1-5H3,(H,41,42)(H,43,44)/t19-,20-,21+,22+,23+,24-,25+,26-,27-,30-,31-,32-,33+,34+,35-/m0/s1

AuxInfo 1/1/N:31,33,34,30,32,1,5,6,11,10,7,9,8,12,13,14,35,2,15,18,19,17,16,20,21,22,23,4,3,26,28,29,24,27,25,45,41,42,43,44,37,40,36,39,38,46/E:(41,42)(43,44)/F:31,33,34,30,32,1,5,6,11,10,7,9,8,12,13,14,35,2,15,18,19,17,16,20,21,22,23,4,3,26,28,29,24,27,25,45,41,42,43,44,40,37,39,36,38,46/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;s7;;s9;s6;;;;s2s12;s5;s6;s13;s14;s19;s20;s18;s21;s2s7;s3s8s9s15;s4s10s12;s11s16s24;s13s16s17;s17s22;s24;s26;s27;s28;s29;s29;d3;d4;s14s23;s3;s4;s18;s19;s20;s21;s35;s22s23;s1;s5;s5;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;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s39;s40;s41;s42;s43;s44;s45;/rC:-.5578,8.0495,0;.0926,8.8223,0;1.5133,11.9124,0;-3.1286,10.0224,0;-.2153,7.0976,0;2.7832,6.5725,0;1.7567,9.4351,0;1.4011,10.3952,0;.0409,11.5289,0;-.9675,11.6986,0;2.4338,7.5242,0;-1.265,9.952,0;.4882,5.2064,0;-.8675,1.5027,0;-.2592,9.7783,0;.7882,6.9177,0;2.1237,5.7953,0;.8254,4.2636,0;-.8675,.4975,0;;.8675,.4975,0;1.8182,4.0831,0;.8675,1.5027,0;1.0929,8.6477,0;.3939,10.5672,0;-1.619,10.9077,0;1.4368,7.6971,0;1.1338,5.9702,0;2.4653,4.8522,0;.4501,7.8817,0;-2.7545,12.2393,0;1.7821,6.7586,0;1.4739,5.0298,0;3.5882,3.51,0;3.9822,5.7249,0;1.1674,12.8507,0;-3.1218,9.0225,0;0,2.0104,0;2.4988,11.7428,0;-3.998,10.5165,0;-.1604,4.0953,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;4.8489,6.2235,0;1.2132,2.441,0;-1.05,8.1376,0;-.7079,7.0125,0;-.2168,6.5977,0;3.1035,6.1886,0;3.2162,6.8225,0;2.0782,9.0522,0;2.1889,9.6864,0;1.8931,10.4848,0;1.3984,10.8952,0;.5329,11.6179,0;.0378,12.0289,0;-.8003,12.1699,0;-1.4027,11.9449,0;2.9259,7.6124,0;2.4324,8.0242,0;-1.757,9.8627,0;-1.2629,9.452,0;.1684,5.5908,0;.0539,4.9586,0;-1.3597,1.4149,0;-1.0404,1.9719,0;.2336,9.6939,0;.4664,6.535,0;1.802,5.4126,0;.8227,3.7636,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;2.2506,3.832,0;1.3597,1.4149,0;.0671,8.2032,0;.8331,7.5603,0;.1286,7.4987,0;-2.374,12.5638,0;-3.135,11.9149,0;-3.0789,12.6198,0;1.3128,6.5859,0;2.2513,6.9312,0;1.9547,6.2893,0;1.0037,4.8598,0;1.644,4.5596,0;1.9441,5.1999,0;3.2047,3.1891,0;3.9717,3.8308,0;3.9091,3.1265,0;4.2315,5.2915,0;3.7328,6.1582,0;2.8186,12.1271,0;-4.4293,10.2636,0;-.334,3.6264,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;5.2816,5.9729,0;

Duplicates ChEBI185919

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185919.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185919.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185919.sdf

Formula	C₃₅H₅₄O₁₁
MW	650.8
InChIKey	UERRXLUEVHKNBY-BLHHPTNJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	100
Number_Heavy_Atoms	46
Number_Rings	6
Number_Bonds	105
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	15
ONatoms	11
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	1.34
logP	2.7048
PSA	194.21
MR	167.164
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-516.56124
PM7_Total_Energy_ev	-8277.80931
PM7_Electronic_Energy_ev	-97635.35308
PM7_Dipole_Debye	7.51647
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.234
PM7_LUMO_Energy_ev	0.828
PM7_COSMO_Area_square_ang	561.69
PM7_COSMO_Volue_cubic_ang	783.14
PM7_Electron_Affinity_ev	-0.828
PM7_Ionization_Energy_ev	9.234
PM7_Energy_Gap_ev	10.062
PM7_Global_Hardness_ev	5.031
PM7_Global_Softness_ev	0.19876764062810576
PM7_Chemical_Potential_ev	-4.203
PM7_Electronigativity_ev	4.203
PM7_Back_Donation_Energy_ev	-1.25775
PM7_Electrophilicity_ev	1.7556359570661897
OPENEYE_Name	(2~{S},4~{a}~{R},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{a}~{R},9~{R},10~{R},11~{S},12~{a}~{R},14~{b}~{S})-11-hydroxy-9-(hydroxymethyl)-2,6~{a},6~{b},9,12~{a}-pentamethyl-10-[(2~{S},3~{R},4~{S},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-1,3,4,5,6,6~{a},7,8,8~{a},10,11,12,13,14~{b}-tetradecahydropicene-2,4~{a}-dicarboxylic acid
SMILES	C1=C2C3CC(CCC3(CCC2(C4(CCC5C(C4C1)(CC(C(C5(C)CO)OC6C(C(C(CO6)O)O)O)O)C)C)C)C(=O)O)(C(=O)O)C
Canonical_SMILES	OC[C@]1(C)[C@@H](O[C@@H]2OC[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]2C[C@@](CC1)(C)C(=O)O)C(=O)O)C)C
InChI	1/C35H54O11/c1-30(28(41)42)10-12-35(29(43)44)13-11-33(4)18(19(35)14-30)6-7-23-31(2)15-20(37)26(46-27-25(40)24(39)21(38)16-45-27)32(3,17-36)22(31)8-9-34(23,33)5/h6,19-27,36-40H,7-17H2,1-5H3,(H,41,42)(H,43,44)/f/h41,43H
InChI_3D	1S/C35H54O11/c1-30(28(41)42)10-12-35(29(43)44)13-11-33(4)18(19(35)14-30)6-7-23-31(2)15-20(37)26(46-27-25(40)24(39)21(38)16-45-27)32(3,17-36)22(31)8-9-34(23,33)5/h6,19-27,36-40H,7-17H2,1-5H3,(H,41,42)(H,43,44)/t19-,20-,21+,22+,23+,24-,25+,26-,27-,30-,31-,32-,33+,34+,35-/m0/s1
AuxInfo	1/1/N:31,33,34,30,32,1,5,6,11,10,7,9,8,12,13,14,35,2,15,18,19,17,16,20,21,22,23,4,3,26,28,29,24,27,25,45,41,42,43,44,37,40,36,39,38,46/E:(41,42)(43,44)/F:31,33,34,30,32,1,5,6,11,10,7,9,8,12,13,14,35,2,15,18,19,17,16,20,21,22,23,4,3,26,28,29,24,27,25,45,41,42,43,44,40,37,39,36,38,46/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;s7;;s9;s6;;;;s2s12;s5;s6;s13;s14;s19;s20;s18;s21;s2s7;s3s8s9s15;s4s10s12;s11s16s24;s13s16s17;s17s22;s24;s26;s27;s28;s29;s29;d3;d4;s14s23;s3;s4;s18;s19;s20;s21;s35;s22s23;s1;s5;s5;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;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s39;s40;s41;s42;s43;s44;s45;/rC:-.5578,8.0495,0;.0926,8.8223,0;1.5133,11.9124,0;-3.1286,10.0224,0;-.2153,7.0976,0;2.7832,6.5725,0;1.7567,9.4351,0;1.4011,10.3952,0;.0409,11.5289,0;-.9675,11.6986,0;2.4338,7.5242,0;-1.265,9.952,0;.4882,5.2064,0;-.8675,1.5027,0;-.2592,9.7783,0;.7882,6.9177,0;2.1237,5.7953,0;.8254,4.2636,0;-.8675,.4975,0;;.8675,.4975,0;1.8182,4.0831,0;.8675,1.5027,0;1.0929,8.6477,0;.3939,10.5672,0;-1.619,10.9077,0;1.4368,7.6971,0;1.1338,5.9702,0;2.4653,4.8522,0;.4501,7.8817,0;-2.7545,12.2393,0;1.7821,6.7586,0;1.4739,5.0298,0;3.5882,3.51,0;3.9822,5.7249,0;1.1674,12.8507,0;-3.1218,9.0225,0;0,2.0104,0;2.4988,11.7428,0;-3.998,10.5165,0;-.1604,4.0953,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;4.8489,6.2235,0;1.2132,2.441,0;-1.05,8.1376,0;-.7079,7.0125,0;-.2168,6.5977,0;3.1035,6.1886,0;3.2162,6.8225,0;2.0782,9.0522,0;2.1889,9.6864,0;1.8931,10.4848,0;1.3984,10.8952,0;.5329,11.6179,0;.0378,12.0289,0;-.8003,12.1699,0;-1.4027,11.9449,0;2.9259,7.6124,0;2.4324,8.0242,0;-1.757,9.8627,0;-1.2629,9.452,0;.1684,5.5908,0;.0539,4.9586,0;-1.3597,1.4149,0;-1.0404,1.9719,0;.2336,9.6939,0;.4664,6.535,0;1.802,5.4126,0;.8227,3.7636,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;2.2506,3.832,0;1.3597,1.4149,0;.0671,8.2032,0;.8331,7.5603,0;.1286,7.4987,0;-2.374,12.5638,0;-3.135,11.9149,0;-3.0789,12.6198,0;1.3128,6.5859,0;2.2513,6.9312,0;1.9547,6.2893,0;1.0037,4.8598,0;1.644,4.5596,0;1.9441,5.1999,0;3.2047,3.1891,0;3.9717,3.8308,0;3.9091,3.1265,0;4.2315,5.2915,0;3.7328,6.1582,0;2.8186,12.1271,0;-4.4293,10.2636,0;-.334,3.6264,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;5.2816,5.9729,0;
Duplicates	ChEBI185919
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185919.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185919.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185919.sdf