CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183995_s0 (98733)

Formula C₃₆H₅₆O₁₂

MW 680.83

InChIKey YXSQSVWHKZZWDD-ZGQWZVPSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 104

Number_Heavy_Atoms 48

Number_Rings 6

Number_Bonds 109

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 17

ONatoms 12

HB_Donor 8

HB_Acceptor 10

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 1.58

logP 1.4984

PSA 214.44

MR 173.02

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -549.58019

PM7_Total_Energy_ev -8722.53187

PM7_Electronic_Energy_ev -106164.4949

PM7_Dipole_Debye 5.36397

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.387

PM7_LUMO_Energy_ev 0.654

PM7_COSMO_Area_square_ang 577.94

PM7_COSMO_Volue_cubic_ang 811.78

PM7_Electron_Affinity_ev -0.654

PM7_Ionization_Energy_ev 9.387

PM7_Energy_Gap_ev 10.041

PM7_Global_Hardness_ev 5.0205

PM7_Global_Softness_ev 0.19918334827208445

PM7_Chemical_Potential_ev -4.3665

PM7_Electronigativity_ev 4.3665

PM7_Back_Donation_Energy_ev -1.255125

PM7_Electrophilicity_ev 1.8988469524947715

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

SMILES C1=C2C3C(CCC(C3(C)O)C)(CCC2(C4(CCC5C(C(C(CC5(C4C1)C)O)O)(C(=O)O)C)C)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](OC(=O)[C@]23CC[C@H]([C@@]([C@@H]3C3=CC[C@@H]4[C@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)C[C@H]([C@@H]([C@]2(C)C(=O)O)O)O)(C)O)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C36H56O12/c1-17-9-12-36(30(45)48-28-25(41)24(40)23(39)20(16-37)47-28)14-13-32(3)18(26(36)35(17,6)46)7-8-21-31(2)15-19(38)27(42)34(5,29(43)44)22(31)10-11-33(21,32)4/h7,17,19-28,37-42,46H,8-16H2,1-6H3,(H,43,44)/f/h43H

InChI_3D 1S/C36H56O12/c1-17-9-12-36(30(45)48-28-25(41)24(40)23(39)20(16-37)47-28)14-13-32(3)18(26(36)35(17,6)46)7-8-21-31(2)15-19(38)27(42)34(5,29(43)44)22(31)10-11-33(21,32)4/h7,17,19-28,37-42,46H,8-16H2,1-6H3,(H,43,44)/t17-,19-,20-,21+,22-,23-,24+,25-,26+,27+,28+,31-,32-,33+,34-,35-,36-/m1/s1

AuxInfo 1/1/N:30,34,31,33,32,35,1,5,7,6,11,9,8,10,12,36,16,2,17,22,14,15,19,18,20,13,21,23,4,3,28,24,27,26,29,25,47,41,43,42,44,45,38,40,37,46,39,48/E:(43,44)/F:30,34,31,33,32,35,1,5,7,6,11,9,8,10,12,36,16,2,17,22,14,15,19,18,20,13,21,23,4,3,28,24,27,26,29,25,47,41,43,42,44,45,40,38,37,46,39,48/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;;s7;s8;s6;;s2;s5;s6;s7;s12;;s18;s18;s17;s19;s20;s2s8;s3s9s10s13;s4s15s21;s11s14s24;s12s14s15;s13s16;s16;s24;s26;s27;s28;s29;s22;d3;d4;s22s23;s4;s17;s18;s19;s20;s21;s29;s36;s3s23;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;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;s47;/rC:1.2334,7.5427,0;.8789,6.5969,0;.5734,3.2096,0;-4.1922,10.4342,0;.5921,8.3252,0;-2.4093,7.8173,0;2.8399,4.2407,0;-.4844,5.4628,0;1.8328,4.0635,0;.1717,4.6769,0;-1.7617,7.0373,0;-.7033,9.8722,0;1.5301,5.8136,0;-.4137,8.1592,0;-2.0477,8.7703,0;3.1894,5.204,0;-1.3364,10.648,0;;-.8675,.4975,0;.8675,.4975,0;-2.3324,10.486,0;-.8675,1.5027,0;.8675,1.5027,0;-.1223,6.4269,0;1.1784,4.8517,0;-2.685,9.5448,0;-.7643,7.2077,0;-1.0563,8.9365,0;2.5361,5.9863,0;4.7048,4.3288,0;.2274,7.3637,0;-3.8227,8.2151,0;-1.4036,7.9767,0;-1.6913,9.709,0;2.1976,6.9273,0;-2.5903,1.1954,0;-.412,3.0398,0;-5.0629,9.9424,0;0,2.0104,0;-4.1827,11.4341,0;.1908,11.5024,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.3115,12.2359,0;4.0543,6.8566,0;-3.5748,1.0198,0;1.2132,2.441,0;1.7267,7.6243,0;1.028,8.5702,0;.4264,8.7969,0;-2.8396,8.0719,0;-2.7337,7.4368,0;2.8399,3.7407,0;3.3323,4.1542,0;-.9155,5.7161,0;-.8078,5.0814,0;1.3989,3.815,0;2.0029,3.5933,0;-.2619,4.428,0;.3415,4.2066,0;-2.196,6.7895,0;-1.5932,6.5665,0;-.2734,9.6169,0;-.377,10.251,0;1.0374,5.7283,0;-.2384,8.6274,0;-1.8725,9.2386,0;3.5112,5.5866,0;-1.5011,11.1201,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-2.8239,10.5781,0;-1.0404,1.9719,0;1.3597,1.4149,0;4.9549,4.7618,0;5.1378,4.0788,0;4.4548,3.8958,0;-.2411,7.5386,0;.6958,7.1889,0;.4022,7.8322,0;-4.2026,8.5401,0;-3.4428,7.89,0;-4.1477,7.8352,0;-1.0191,8.2964,0;-1.7881,7.6571,0;-1.7232,8.3612,0;-1.3051,10.0265,0;-2.0776,9.3914,0;-2.0089,10.0952,0;2.6681,7.0965,0;1.7271,6.7581,0;2.0284,7.3978,0;-2.5025,.7032,0;-2.6781,1.6877,0;-4.6133,11.6882,0;.1976,12.0024,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.7415,12.491,0;4.4865,6.6053,0;-3.7449,.5497,0;

Duplicates ChEBI183995_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183995_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183995_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183995_s0.sdf

Formula	C₃₆H₅₆O₁₂
MW	680.83
InChIKey	YXSQSVWHKZZWDD-ZGQWZVPSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	104
Number_Heavy_Atoms	48
Number_Rings	6
Number_Bonds	109
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	17
ONatoms	12
HB_Donor	8
HB_Acceptor	10
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	1.58
logP	1.4984
PSA	214.44
MR	173.02
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-549.58019
PM7_Total_Energy_ev	-8722.53187
PM7_Electronic_Energy_ev	-106164.4949
PM7_Dipole_Debye	5.36397
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.387
PM7_LUMO_Energy_ev	0.654
PM7_COSMO_Area_square_ang	577.94
PM7_COSMO_Volue_cubic_ang	811.78
PM7_Electron_Affinity_ev	-0.654
PM7_Ionization_Energy_ev	9.387
PM7_Energy_Gap_ev	10.041
PM7_Global_Hardness_ev	5.0205
PM7_Global_Softness_ev	0.19918334827208445
PM7_Chemical_Potential_ev	-4.3665
PM7_Electronigativity_ev	4.3665
PM7_Back_Donation_Energy_ev	-1.255125
PM7_Electrophilicity_ev	1.8988469524947715
OPENEYE_Name	(2~{R},3~{R},4~{R},4~{a}~{R},6~{a}~{S},6~{b}~{S},8~{a}~{R},11~{R},12~{R},12~{a}~{R},14~{a}~{S},14~{b}~{R})-2,3,12-trihydroxy-4,6~{a},6~{b},11,12,14~{b}-hexamethyl-8~{a}-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxycarbonyl-1,2,3,4~{a},5,6,7,8,9,10,11,12~{a},14,14~{a}-tetradecahydropicene-4-carboxylic acid
SMILES	C1=C2C3C(CCC(C3(C)O)C)(CCC2(C4(CCC5C(C(C(CC5(C4C1)C)O)O)(C(=O)O)C)C)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](OC(=O)[C@]23CC[C@H]([C@@]([C@@H]3C3=CC[C@@H]4[C@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)C[C@H]([C@@H]([C@]2(C)C(=O)O)O)O)(C)O)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C36H56O12/c1-17-9-12-36(30(45)48-28-25(41)24(40)23(39)20(16-37)47-28)14-13-32(3)18(26(36)35(17,6)46)7-8-21-31(2)15-19(38)27(42)34(5,29(43)44)22(31)10-11-33(21,32)4/h7,17,19-28,37-42,46H,8-16H2,1-6H3,(H,43,44)/f/h43H
InChI_3D	1S/C36H56O12/c1-17-9-12-36(30(45)48-28-25(41)24(40)23(39)20(16-37)47-28)14-13-32(3)18(26(36)35(17,6)46)7-8-21-31(2)15-19(38)27(42)34(5,29(43)44)22(31)10-11-33(21,32)4/h7,17,19-28,37-42,46H,8-16H2,1-6H3,(H,43,44)/t17-,19-,20-,21+,22-,23-,24+,25-,26+,27+,28+,31-,32-,33+,34-,35-,36-/m1/s1
AuxInfo	1/1/N:30,34,31,33,32,35,1,5,7,6,11,9,8,10,12,36,16,2,17,22,14,15,19,18,20,13,21,23,4,3,28,24,27,26,29,25,47,41,43,42,44,45,38,40,37,46,39,48/E:(43,44)/F:30,34,31,33,32,35,1,5,7,6,11,9,8,10,12,36,16,2,17,22,14,15,19,18,20,13,21,23,4,3,28,24,27,26,29,25,47,41,43,42,44,45,40,38,37,46,39,48/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;;s7;s8;s6;;s2;s5;s6;s7;s12;;s18;s18;s17;s19;s20;s2s8;s3s9s10s13;s4s15s21;s11s14s24;s12s14s15;s13s16;s16;s24;s26;s27;s28;s29;s22;d3;d4;s22s23;s4;s17;s18;s19;s20;s21;s29;s36;s3s23;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;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;s47;/rC:1.2334,7.5427,0;.8789,6.5969,0;.5734,3.2096,0;-4.1922,10.4342,0;.5921,8.3252,0;-2.4093,7.8173,0;2.8399,4.2407,0;-.4844,5.4628,0;1.8328,4.0635,0;.1717,4.6769,0;-1.7617,7.0373,0;-.7033,9.8722,0;1.5301,5.8136,0;-.4137,8.1592,0;-2.0477,8.7703,0;3.1894,5.204,0;-1.3364,10.648,0;;-.8675,.4975,0;.8675,.4975,0;-2.3324,10.486,0;-.8675,1.5027,0;.8675,1.5027,0;-.1223,6.4269,0;1.1784,4.8517,0;-2.685,9.5448,0;-.7643,7.2077,0;-1.0563,8.9365,0;2.5361,5.9863,0;4.7048,4.3288,0;.2274,7.3637,0;-3.8227,8.2151,0;-1.4036,7.9767,0;-1.6913,9.709,0;2.1976,6.9273,0;-2.5903,1.1954,0;-.412,3.0398,0;-5.0629,9.9424,0;0,2.0104,0;-4.1827,11.4341,0;.1908,11.5024,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.3115,12.2359,0;4.0543,6.8566,0;-3.5748,1.0198,0;1.2132,2.441,0;1.7267,7.6243,0;1.028,8.5702,0;.4264,8.7969,0;-2.8396,8.0719,0;-2.7337,7.4368,0;2.8399,3.7407,0;3.3323,4.1542,0;-.9155,5.7161,0;-.8078,5.0814,0;1.3989,3.815,0;2.0029,3.5933,0;-.2619,4.428,0;.3415,4.2066,0;-2.196,6.7895,0;-1.5932,6.5665,0;-.2734,9.6169,0;-.377,10.251,0;1.0374,5.7283,0;-.2384,8.6274,0;-1.8725,9.2386,0;3.5112,5.5866,0;-1.5011,11.1201,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-2.8239,10.5781,0;-1.0404,1.9719,0;1.3597,1.4149,0;4.9549,4.7618,0;5.1378,4.0788,0;4.4548,3.8958,0;-.2411,7.5386,0;.6958,7.1889,0;.4022,7.8322,0;-4.2026,8.5401,0;-3.4428,7.89,0;-4.1477,7.8352,0;-1.0191,8.2964,0;-1.7881,7.6571,0;-1.7232,8.3612,0;-1.3051,10.0265,0;-2.0776,9.3914,0;-2.0089,10.0952,0;2.6681,7.0965,0;1.7271,6.7581,0;2.0284,7.3978,0;-2.5025,.7032,0;-2.6781,1.6877,0;-4.6133,11.6882,0;.1976,12.0024,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.7415,12.491,0;4.4865,6.6053,0;-3.7449,.5497,0;
Duplicates	ChEBI183995_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183995_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183995_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183995_s0.sdf