CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8194 (3657)

Formula C₃₆H₅₆O₁₁

MW 664.83

InChIKey SFZVDNKTWPZIJG-UBYUDQPVNA-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 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 2.08

logP 2.7932

PSA 183.21

MR 171.484

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -512.52086

PM7_Total_Energy_ev -8427.35924

PM7_Electronic_Energy_ev -100744.52427

PM7_Dipole_Debye 7.20284

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.173

PM7_LUMO_Energy_ev 0.929

PM7_COSMO_Area_square_ang 581.63

PM7_COSMO_Volue_cubic_ang 804.44

PM7_Electron_Affinity_ev -0.929

PM7_Ionization_Energy_ev 9.173

PM7_Energy_Gap_ev 10.102

PM7_Global_Hardness_ev 5.051

PM7_Global_Softness_ev 0.19798059790140565

PM7_Chemical_Potential_ev -4.122

PM7_Electronigativity_ev 4.122

PM7_Back_Donation_Energy_ev -1.26275

PM7_Electrophilicity_ev 1.6819326865967135

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-methoxycarbonyl-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-4~{a}-carboxylic 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)OC)C

Canonical_SMILES COC(=O)[C@@]1(C)CC[C@]2([C@@H](C1)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)C[C@H](O)[C@@H]([C@@]1(C)CO)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)C(=O)O

InChI 1/C36H56O11/c1-31(30(44)45-6)11-13-36(29(42)43)14-12-34(4)19(20(36)15-31)7-8-24-32(2)16-21(38)27(47-28-26(41)25(40)22(39)17-46-28)33(3,18-37)23(32)9-10-35(24,34)5/h7,20-28,37-41H,8-18H2,1-6H3,(H,42,43)/f/h42H

InChI_3D 1S/C36H56O11/c1-31(30(44)45-6)11-13-36(29(42)43)14-12-34(4)19(20(36)15-31)7-8-24-32(2)16-21(38)27(47-28-26(41)25(40)22(39)17-46-28)33(3,18-37)23(32)9-10-35(24,34)5/h7,20-28,37-41H,8-18H2,1-6H3,(H,42,43)/t20-,21-,22+,23+,24+,25-,26+,27-,28-,31-,32-,33-,34+,35+,36-/m0/s1

AuxInfo 1/1/N:31,33,34,30,32,35,1,5,6,11,10,7,9,8,12,13,14,36,2,15,18,19,17,16,20,21,22,23,3,4,26,28,29,24,27,25,45,41,42,43,44,37,40,38,46,39,47/E:(42,43)/F:31,33,34,30,32,35,1,5,6,11,10,7,9,8,12,13,14,36,2,15,18,19,17,16,20,21,22,23,3,4,26,28,29,24,27,25,45,41,42,43,44,40,37,38,46,39,47/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s18;s19;s20;s21;s36;s4s35;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;s35;s36;s36;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;-4.8606,10.0106,0;3.9822,5.7249,0;1.1674,12.8507,0;-3.1218,9.0225,0;0,2.0104,0;2.4988,11.7428,0;-.1604,4.0953,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;4.8489,6.2235,0;-3.998,10.5165,0;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;-5.1135,10.4419,0;-4.6076,9.5793,0;-5.2919,9.7577,0;4.2315,5.2915,0;3.7328,6.1582,0;2.8186,12.1271,0;-.334,3.6264,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;5.2816,5.9729,0;

Duplicates ChEBI8194;ChEBI184089_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8194.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8194.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8194.sdf

Formula	C₃₆H₅₆O₁₁
MW	664.83
InChIKey	SFZVDNKTWPZIJG-UBYUDQPVNA-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	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	2.08
logP	2.7932
PSA	183.21
MR	171.484
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-512.52086
PM7_Total_Energy_ev	-8427.35924
PM7_Electronic_Energy_ev	-100744.52427
PM7_Dipole_Debye	7.20284
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.173
PM7_LUMO_Energy_ev	0.929
PM7_COSMO_Area_square_ang	581.63
PM7_COSMO_Volue_cubic_ang	804.44
PM7_Electron_Affinity_ev	-0.929
PM7_Ionization_Energy_ev	9.173
PM7_Energy_Gap_ev	10.102
PM7_Global_Hardness_ev	5.051
PM7_Global_Softness_ev	0.19798059790140565
PM7_Chemical_Potential_ev	-4.122
PM7_Electronigativity_ev	4.122
PM7_Back_Donation_Energy_ev	-1.26275
PM7_Electrophilicity_ev	1.6819326865967135
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-methoxycarbonyl-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-4~{a}-carboxylic 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)OC)C
Canonical_SMILES	COC(=O)[C@@]1(C)CC[C@]2([C@@H](C1)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)C[C@H](O)[C@@H]([C@@]1(C)CO)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)C(=O)O
InChI	1/C36H56O11/c1-31(30(44)45-6)11-13-36(29(42)43)14-12-34(4)19(20(36)15-31)7-8-24-32(2)16-21(38)27(47-28-26(41)25(40)22(39)17-46-28)33(3,18-37)23(32)9-10-35(24,34)5/h7,20-28,37-41H,8-18H2,1-6H3,(H,42,43)/f/h42H
InChI_3D	1S/C36H56O11/c1-31(30(44)45-6)11-13-36(29(42)43)14-12-34(4)19(20(36)15-31)7-8-24-32(2)16-21(38)27(47-28-26(41)25(40)22(39)17-46-28)33(3,18-37)23(32)9-10-35(24,34)5/h7,20-28,37-41H,8-18H2,1-6H3,(H,42,43)/t20-,21-,22+,23+,24+,25-,26+,27-,28-,31-,32-,33-,34+,35+,36-/m0/s1
AuxInfo	1/1/N:31,33,34,30,32,35,1,5,6,11,10,7,9,8,12,13,14,36,2,15,18,19,17,16,20,21,22,23,3,4,26,28,29,24,27,25,45,41,42,43,44,37,40,38,46,39,47/E:(42,43)/F:31,33,34,30,32,35,1,5,6,11,10,7,9,8,12,13,14,36,2,15,18,19,17,16,20,21,22,23,3,4,26,28,29,24,27,25,45,41,42,43,44,40,37,38,46,39,47/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s18;s19;s20;s21;s36;s4s35;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;s35;s36;s36;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;-4.8606,10.0106,0;3.9822,5.7249,0;1.1674,12.8507,0;-3.1218,9.0225,0;0,2.0104,0;2.4988,11.7428,0;-.1604,4.0953,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;4.8489,6.2235,0;-3.998,10.5165,0;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;-5.1135,10.4419,0;-4.6076,9.5793,0;-5.2919,9.7577,0;4.2315,5.2915,0;3.7328,6.1582,0;2.8186,12.1271,0;-.334,3.6264,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;5.2816,5.9729,0;
Duplicates	ChEBI8194;ChEBI184089_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8194.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8194.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8194.sdf