CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37658 (12139)

Formula C₃₆H₅₆O₉

MW 632.83

InChIKey IUCHKMAZAWJNBJ-DHZUSWRQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 101

Number_Heavy_Atoms 45

Number_Rings 6

Number_Bonds 106

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 13

ONatoms 9

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 5.62

logP 5.1501

PSA 153.75

MR 169.647

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -435.06443

PM7_Total_Energy_ev -7837.19394

PM7_Electronic_Energy_ev -92705.24541

PM7_Dipole_Debye 4.9325

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.121

PM7_LUMO_Energy_ev 0.131

PM7_COSMO_Area_square_ang 569.3

PM7_COSMO_Volue_cubic_ang 789.35

PM7_Electron_Affinity_ev -0.131

PM7_Ionization_Energy_ev 9.121

PM7_Energy_Gap_ev 9.252

PM7_Global_Hardness_ev 4.626

PM7_Global_Softness_ev 0.21616947686986598

PM7_Chemical_Potential_ev -4.495

PM7_Electronigativity_ev 4.495

PM7_Back_Donation_Energy_ev -1.1565

PM7_Electrophilicity_ev 2.183854842196282

OPENEYE_Name (2~{S},3~{S},4~{S},5~{R},6~{R})-6-[[(3~{S},4~{a}~{R},6~{a}~{R},6~{b}~{S},8~{a}~{S},12~{a}~{S},14~{a}~{R},14~{b}~{R})-8~{a}-carboxy-4,4,6~{a},6~{b},11,11,14~{b}-heptamethyl-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(C4C1)(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)O)C)C)C)C(=O)O)(C)C

Canonical_SMILES O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C(=O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C)C

InChI 1/C36H56O9/c1-31(2)14-16-36(30(42)43)17-15-34(6)19(20(36)18-31)8-9-22-33(5)12-11-23(32(3,4)21(33)10-13-35(22,34)7)44-29-26(39)24(37)25(38)27(45-29)28(40)41/h8,20-27,29,37-39H,9-18H2,1-7H3,(H,40,41)(H,42,43)/f/h40,42H

InChI_3D 1S/C36H56O9/c1-31(2)14-16-36(30(42)43)17-15-34(6)19(20(36)18-31)8-9-22-33(5)12-11-23(32(3,4)21(33)10-13-35(22,34)7)44-29-26(39)24(37)25(38)27(45-29)28(40)41/h8,20-27,29,37-39H,9-18H2,1-7H3,(H,40,41)(H,42,43)/t20-,21-,22+,23-,24-,25-,26+,27-,29+,33-,34+,35+,36-/m0/s1

AuxInfo 1/1/N:33,34,35,36,31,30,32,1,5,6,7,12,11,13,8,10,9,14,2,15,18,17,19,21,20,22,16,3,23,4,28,29,26,24,27,25,43,42,44,37,40,38,41,45,39/E:(1,2)(3,4)(40,41)(42,43)/F:33,34,35,36,31,30,32,1,5,6,7,12,11,13,8,10,9,14,2,15,18,17,19,21,20,22,16,3,23,4,28,29,26,24,27,25,43,42,44,40,37,41,38,45,39/E:(1,2)(3,4)/rA:101cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;;s8;;s6;s7;s10;;s2s14;s3;s5;s6;s7;s16;s20;s21;s22;s2s8;s4s9s10s15;s12s17s18;s11s17s24;s13s14;s18s19;s24;s26;s27;s28;s28;s29;s29;d3;d4;s16s23;s3;s4;s20;s21;s22;s19s23;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;s36;s40;s41;s42;s43;s44;/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;1.7567,9.4351,0;1.4011,10.3952,0;.0409,11.5289,0;2.4338,7.5242,0;.4882,5.2064,0;-.9675,11.6986,0;-1.265,9.952,0;-.2592,9.7783,0;-.8675,1.5027,0;.7882,6.9177,0;2.1237,5.7953,0;1.8182,4.0831,0;-.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;1.1674,12.8507,0;0,2.0104,0;-2.9305,.2551,0;2.4988,11.7428,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;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;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;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;.2336,9.6939,0;-1.0404,1.9719,0;.4664,6.535,0;1.802,5.4126,0;2.2506,3.832,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;.0671,8.2032,0;.8331,7.5603,0;.1286,7.4987,0;1.0037,4.8598,0;1.644,4.5596,0;1.9441,5.1999,0;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;3.9717,3.8308,0;3.9091,3.1265,0;4.2315,5.2915,0;4.4156,5.9742,0;3.7328,6.1582,0;-3.4227,.1673,0;2.8186,12.1271,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;

Duplicates ChEBI37658

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37658.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37658.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37658.sdf

Formula	C₃₆H₅₆O₉
MW	632.83
InChIKey	IUCHKMAZAWJNBJ-DHZUSWRQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	101
Number_Heavy_Atoms	45
Number_Rings	6
Number_Bonds	106
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	13
ONatoms	9
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	5.62
logP	5.1501
PSA	153.75
MR	169.647
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-435.06443
PM7_Total_Energy_ev	-7837.19394
PM7_Electronic_Energy_ev	-92705.24541
PM7_Dipole_Debye	4.9325
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.121
PM7_LUMO_Energy_ev	0.131
PM7_COSMO_Area_square_ang	569.3
PM7_COSMO_Volue_cubic_ang	789.35
PM7_Electron_Affinity_ev	-0.131
PM7_Ionization_Energy_ev	9.121
PM7_Energy_Gap_ev	9.252
PM7_Global_Hardness_ev	4.626
PM7_Global_Softness_ev	0.21616947686986598
PM7_Chemical_Potential_ev	-4.495
PM7_Electronigativity_ev	4.495
PM7_Back_Donation_Energy_ev	-1.1565
PM7_Electrophilicity_ev	2.183854842196282
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{R},6~{R})-6-[[(3~{S},4~{a}~{R},6~{a}~{R},6~{b}~{S},8~{a}~{S},12~{a}~{S},14~{a}~{R},14~{b}~{R})-8~{a}-carboxy-4,4,6~{a},6~{b},11,11,14~{b}-heptamethyl-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(C4C1)(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)O)C)C)C)C(=O)O)(C)C
Canonical_SMILES	O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C(=O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C)C
InChI	1/C36H56O9/c1-31(2)14-16-36(30(42)43)17-15-34(6)19(20(36)18-31)8-9-22-33(5)12-11-23(32(3,4)21(33)10-13-35(22,34)7)44-29-26(39)24(37)25(38)27(45-29)28(40)41/h8,20-27,29,37-39H,9-18H2,1-7H3,(H,40,41)(H,42,43)/f/h40,42H
InChI_3D	1S/C36H56O9/c1-31(2)14-16-36(30(42)43)17-15-34(6)19(20(36)18-31)8-9-22-33(5)12-11-23(32(3,4)21(33)10-13-35(22,34)7)44-29-26(39)24(37)25(38)27(45-29)28(40)41/h8,20-27,29,37-39H,9-18H2,1-7H3,(H,40,41)(H,42,43)/t20-,21-,22+,23-,24-,25-,26+,27-,29+,33-,34+,35+,36-/m0/s1
AuxInfo	1/1/N:33,34,35,36,31,30,32,1,5,6,7,12,11,13,8,10,9,14,2,15,18,17,19,21,20,22,16,3,23,4,28,29,26,24,27,25,43,42,44,37,40,38,41,45,39/E:(1,2)(3,4)(40,41)(42,43)/F:33,34,35,36,31,30,32,1,5,6,7,12,11,13,8,10,9,14,2,15,18,17,19,21,20,22,16,3,23,4,28,29,26,24,27,25,43,42,44,40,37,41,38,45,39/E:(1,2)(3,4)/rA:101cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;;s8;;s6;s7;s10;;s2s14;s3;s5;s6;s7;s16;s20;s21;s22;s2s8;s4s9s10s15;s12s17s18;s11s17s24;s13s14;s18s19;s24;s26;s27;s28;s28;s29;s29;d3;d4;s16s23;s3;s4;s20;s21;s22;s19s23;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;s36;s40;s41;s42;s43;s44;/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;1.7567,9.4351,0;1.4011,10.3952,0;.0409,11.5289,0;2.4338,7.5242,0;.4882,5.2064,0;-.9675,11.6986,0;-1.265,9.952,0;-.2592,9.7783,0;-.8675,1.5027,0;.7882,6.9177,0;2.1237,5.7953,0;1.8182,4.0831,0;-.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;1.1674,12.8507,0;0,2.0104,0;-2.9305,.2551,0;2.4988,11.7428,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;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;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;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;.2336,9.6939,0;-1.0404,1.9719,0;.4664,6.535,0;1.802,5.4126,0;2.2506,3.832,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;.0671,8.2032,0;.8331,7.5603,0;.1286,7.4987,0;1.0037,4.8598,0;1.644,4.5596,0;1.9441,5.1999,0;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;3.9717,3.8308,0;3.9091,3.1265,0;4.2315,5.2915,0;4.4156,5.9742,0;3.7328,6.1582,0;-3.4227,.1673,0;2.8186,12.1271,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;
Duplicates	ChEBI37658
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37658.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37658.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37658.sdf