CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190331_s0 (104405)

Formula C₃₆H₅₆O₁₁

MW 664.83

InChIKey UQWJOPVYLXZYCS-YUWAKPQFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 103

Number_Heavy_Atoms 47

Number_Rings 6

Number_Bonds 108

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 3.54

logP 3.0933

PSA 194.21

MR 171.971

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -506.88043

PM7_Total_Energy_ev -8427.1862

PM7_Electronic_Energy_ev -102021.26834

PM7_Dipole_Debye 3.44822

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.1

PM7_LUMO_Energy_ev 0.203

PM7_COSMO_Area_square_ang 572.1

PM7_COSMO_Volue_cubic_ang 808.93

PM7_Electron_Affinity_ev -0.203

PM7_Ionization_Energy_ev 9.1

PM7_Energy_Gap_ev 9.303

PM7_Global_Hardness_ev 4.6515

PM7_Global_Softness_ev 0.21498441363001183

PM7_Chemical_Potential_ev -4.4485

PM7_Electronigativity_ev 4.4485

PM7_Back_Donation_Energy_ev -1.162875

PM7_Electrophilicity_ev 2.1271796463506396

OPENEYE_Name (2~{R},3~{R},4~{S},5~{S},6~{S})-6-[[(3~{R},4~{S},4~{a}~{R},6~{a}~{R},6~{b}~{S},8~{R},8~{a}~{R},12~{a}~{R},14~{a}~{S},14~{b}~{R})-8~{a}-carboxy-8-hydroxy-4-(hydroxymethyl)-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(C(CC2(C4(CCC5C(C4C1)(CCC(C5(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)O)C)C)C)O)C(=O)O)(C)C

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

InChI 1/C36H56O11/c1-31(2)13-14-36(30(44)45)19(15-31)18-7-8-21-32(3)11-10-23(46-29-26(41)24(39)25(40)27(47-29)28(42)43)33(4,17-37)20(32)9-12-34(21,5)35(18,6)16-22(36)38/h7,19-27,29,37-41H,8-17H2,1-6H3,(H,42,43)(H,44,45)/f/h42,44H

InChI_3D 1S/C36H56O11/c1-31(2)13-14-36(30(44)45)19(15-31)18-7-8-21-32(3)11-10-23(46-29-26(41)24(39)25(40)27(47-29)28(42)43)33(4,17-37)20(32)9-12-34(21,5)35(18,6)16-22(36)38/h7,19-27,29,37-41H,8-17H2,1-6H3,(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:33,34,31,35,32,30,1,5,6,7,10,9,11,8,12,13,36,2,14,17,16,19,18,21,20,22,15,3,23,4,28,26,29,27,24,25,46,42,44,43,45,37,40,38,41,47,39/E:(1,2)(42,43)(44,45)/F:33,34,31,35,32,30,1,5,6,7,10,9,11,8,12,13,36,2,14,17,16,19,18,21,20,22,15,3,23,4,28,26,29,27,24,25,46,42,44,43,45,40,37,41,38,47,39/E:(1,2)/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;;s6;s7;s8;;;s2s12;s3;s5;s6;s7;s13;s15;s20;s21;s22;s2s13;s4s8s14s19;s10s16s17;s9s16s24;s11s12;s17s18;s24;s26;s27;s28;s28;s29;s29;d3;d4;s15s23;s3;s4;s19;s20;s21;s22;s36;s18s23;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;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;s35;s36;s36;s40;s41;s42;s43;s44;s45;s46;/rC:-.5578,8.0495,0;.0926,8.8223,0;-2.5903,1.1954,0;1.5133,11.9124,0;-.2153,7.0976,0;2.7832,6.5725,0;.8254,4.2636,0;.0409,11.5289,0;2.4338,7.5242,0;.4882,5.2064,0;-.9675,11.6986,0;-1.265,9.952,0;1.7567,9.4351,0;-.2592,9.7783,0;-.8675,1.5027,0;.7882,6.9177,0;2.1237,5.7953,0;1.8182,4.0831,0;1.4011,10.3952,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.0929,8.6477,0;.3939,10.5672,0;1.1338,5.9702,0;1.4368,7.6971,0;-1.619,10.9077,0;2.4653,4.8522,0;.4501,7.8817,0;1.4739,5.0298,0;1.7821,6.7586,0;-2.7545,12.2393,0;-3.1286,10.0224,0;3.5882,3.51,0;3.9822,5.7249,0;-3.2346,1.9602,0;2.4988,11.7428,0;0,2.0104,0;-2.9305,.2551,0;1.1674,12.8507,0;3.1228,10.7087,0;-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;.3325,4.1794,0;.8227,3.7636,0;.5329,11.6179,0;.0378,12.0289,0;2.9259,7.6124,0;2.4324,8.0242,0;.1684,5.5908,0;.0539,4.9586,0;-.8003,12.1699,0;-1.4027,11.9449,0;-1.757,9.8627,0;-1.2629,9.452,0;2.0782,9.0522,0;2.1889,9.6864,0;.2336,9.6939,0;-1.0404,1.9719,0;.4664,6.535,0;1.802,5.4126,0;2.2506,3.832,0;1.3984,10.8952,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;.8331,7.5603,0;.0671,8.2032,0;.1286,7.4987,0;1.0037,4.8598,0;1.9441,5.1999,0;1.644,4.5596,0;1.3128,6.5859,0;2.2513,6.9312,0;1.9547,6.2893,0;-2.374,12.5638,0;-3.135,11.9149,0;-3.0789,12.6198,0;-3.3815,10.4537,0;-2.8756,9.5911,0;-3.5599,9.7695,0;3.2047,3.1891,0;3.9091,3.1265,0;3.9717,3.8308,0;4.2315,5.2915,0;3.7328,6.1582,0;-3.4227,.1673,0;1.4872,13.235,0;3.4464,10.3274,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;5.2816,5.9729,0;

Duplicates ChEBI190331_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190331_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190331_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190331_s0.sdf

Formula	C₃₆H₅₆O₁₁
MW	664.83
InChIKey	UQWJOPVYLXZYCS-YUWAKPQFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	103
Number_Heavy_Atoms	47
Number_Rings	6
Number_Bonds	108
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	3.54
logP	3.0933
PSA	194.21
MR	171.971
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-506.88043
PM7_Total_Energy_ev	-8427.1862
PM7_Electronic_Energy_ev	-102021.26834
PM7_Dipole_Debye	3.44822
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.1
PM7_LUMO_Energy_ev	0.203
PM7_COSMO_Area_square_ang	572.1
PM7_COSMO_Volue_cubic_ang	808.93
PM7_Electron_Affinity_ev	-0.203
PM7_Ionization_Energy_ev	9.1
PM7_Energy_Gap_ev	9.303
PM7_Global_Hardness_ev	4.6515
PM7_Global_Softness_ev	0.21498441363001183
PM7_Chemical_Potential_ev	-4.4485
PM7_Electronigativity_ev	4.4485
PM7_Back_Donation_Energy_ev	-1.162875
PM7_Electrophilicity_ev	2.1271796463506396
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{S})-6-[[(3~{R},4~{S},4~{a}~{R},6~{a}~{R},6~{b}~{S},8~{R},8~{a}~{R},12~{a}~{R},14~{a}~{S},14~{b}~{R})-8~{a}-carboxy-8-hydroxy-4-(hydroxymethyl)-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(C(CC2(C4(CCC5C(C4C1)(CCC(C5(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)O)C)C)C)O)C(=O)O)(C)C
Canonical_SMILES	OC[C@@]1(C)[C@@H](CC[C@]2([C@H]1CC[C@@]1([C@H]2CC=C2[C@@]1(C)C[C@@H](O)[C@@]1([C@@H]2CC(CC1)(C)C)C(=O)O)C)C)O[C@H]1O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]1O)O)O
InChI	1/C36H56O11/c1-31(2)13-14-36(30(44)45)19(15-31)18-7-8-21-32(3)11-10-23(46-29-26(41)24(39)25(40)27(47-29)28(42)43)33(4,17-37)20(32)9-12-34(21,5)35(18,6)16-22(36)38/h7,19-27,29,37-41H,8-17H2,1-6H3,(H,42,43)(H,44,45)/f/h42,44H
InChI_3D	1S/C36H56O11/c1-31(2)13-14-36(30(44)45)19(15-31)18-7-8-21-32(3)11-10-23(46-29-26(41)24(39)25(40)27(47-29)28(42)43)33(4,17-37)20(32)9-12-34(21,5)35(18,6)16-22(36)38/h7,19-27,29,37-41H,8-17H2,1-6H3,(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:33,34,31,35,32,30,1,5,6,7,10,9,11,8,12,13,36,2,14,17,16,19,18,21,20,22,15,3,23,4,28,26,29,27,24,25,46,42,44,43,45,37,40,38,41,47,39/E:(1,2)(42,43)(44,45)/F:33,34,31,35,32,30,1,5,6,7,10,9,11,8,12,13,36,2,14,17,16,19,18,21,20,22,15,3,23,4,28,26,29,27,24,25,46,42,44,43,45,40,37,41,38,47,39/E:(1,2)/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;;s6;s7;s8;;;s2s12;s3;s5;s6;s7;s13;s15;s20;s21;s22;s2s13;s4s8s14s19;s10s16s17;s9s16s24;s11s12;s17s18;s24;s26;s27;s28;s28;s29;s29;d3;d4;s15s23;s3;s4;s19;s20;s21;s22;s36;s18s23;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;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;s35;s36;s36;s40;s41;s42;s43;s44;s45;s46;/rC:-.5578,8.0495,0;.0926,8.8223,0;-2.5903,1.1954,0;1.5133,11.9124,0;-.2153,7.0976,0;2.7832,6.5725,0;.8254,4.2636,0;.0409,11.5289,0;2.4338,7.5242,0;.4882,5.2064,0;-.9675,11.6986,0;-1.265,9.952,0;1.7567,9.4351,0;-.2592,9.7783,0;-.8675,1.5027,0;.7882,6.9177,0;2.1237,5.7953,0;1.8182,4.0831,0;1.4011,10.3952,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.0929,8.6477,0;.3939,10.5672,0;1.1338,5.9702,0;1.4368,7.6971,0;-1.619,10.9077,0;2.4653,4.8522,0;.4501,7.8817,0;1.4739,5.0298,0;1.7821,6.7586,0;-2.7545,12.2393,0;-3.1286,10.0224,0;3.5882,3.51,0;3.9822,5.7249,0;-3.2346,1.9602,0;2.4988,11.7428,0;0,2.0104,0;-2.9305,.2551,0;1.1674,12.8507,0;3.1228,10.7087,0;-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;.3325,4.1794,0;.8227,3.7636,0;.5329,11.6179,0;.0378,12.0289,0;2.9259,7.6124,0;2.4324,8.0242,0;.1684,5.5908,0;.0539,4.9586,0;-.8003,12.1699,0;-1.4027,11.9449,0;-1.757,9.8627,0;-1.2629,9.452,0;2.0782,9.0522,0;2.1889,9.6864,0;.2336,9.6939,0;-1.0404,1.9719,0;.4664,6.535,0;1.802,5.4126,0;2.2506,3.832,0;1.3984,10.8952,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;.8331,7.5603,0;.0671,8.2032,0;.1286,7.4987,0;1.0037,4.8598,0;1.9441,5.1999,0;1.644,4.5596,0;1.3128,6.5859,0;2.2513,6.9312,0;1.9547,6.2893,0;-2.374,12.5638,0;-3.135,11.9149,0;-3.0789,12.6198,0;-3.3815,10.4537,0;-2.8756,9.5911,0;-3.5599,9.7695,0;3.2047,3.1891,0;3.9091,3.1265,0;3.9717,3.8308,0;4.2315,5.2915,0;3.7328,6.1582,0;-3.4227,.1673,0;1.4872,13.235,0;3.4464,10.3274,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;5.2816,5.9729,0;
Duplicates	ChEBI190331_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190331_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190331_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190331_s0.sdf