CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188105_s0 (102469)

Formula C₃₅H₅₆O₇

MW 588.82

InChIKey BKBHDJLHSWOMFP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 98

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 102

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 12

ONatoms 7

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.26

logP 4.5432

PSA 127.45

MR 164.375

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -342.0285

PM7_Total_Energy_ev -7122.93632

PM7_Electronic_Energy_ev -86049.37129

PM7_Dipole_Debye 2.11332

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.263

PM7_LUMO_Energy_ev 0.291

PM7_COSMO_Area_square_ang 534.72

PM7_COSMO_Volue_cubic_ang 748.7

PM7_Electron_Affinity_ev -0.291

PM7_Ionization_Energy_ev 9.263

PM7_Energy_Gap_ev 9.554

PM7_Global_Hardness_ev 4.777

PM7_Global_Softness_ev 0.20933640360058614

PM7_Chemical_Potential_ev -4.486

PM7_Electronigativity_ev 4.486

PM7_Back_Donation_Energy_ev -1.19425

PM7_Electrophilicity_ev 2.1063634079966507

OPENEYE_Name [(3~{R},4~{R},4~{a}~{S},5~{R},6~{a}~{S},6~{a}~{R},6~{b}~{S},8~{a}~{S},9~{S},10~{R},12~{a}~{S},14~{b}~{R})-3,5,10-trihydroxy-4~{a},9-bis(hydroxymethyl)-2,2,6~{a},6~{b},9,12~{a}-hexamethyl-1,3,4,5,6,6~{a},7,8,8~{a},10,11,12,13,14~{b}-tetradecahydropicen-4-yl] (~{Z})-2-methylbut-2-enoate

SMILES C1=C2C3CC(C(C(C3(C(CC2(C4(CCC5C(C4C1)(CCC(C5(C)CO)O)C)C)C)O)CO)OC(=O)C(=CC)C)O)(C)C

Canonical_SMILES C/C=C(C(=O)O[C@H]1[C@H](O)C(C)(C)C[C@H]2[C@]1(CO)[C@H](O)C[C@]1(C2=CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CC[C@H]([C@]1(C)CO)O)C)/C

InChI 1/C35H56O7/c1-9-20(2)29(41)42-28-27(40)30(3,4)16-22-21-10-11-24-31(5)14-13-25(38)32(6,18-36)23(31)12-15-33(24,7)34(21,8)17-26(39)35(22,28)19-37/h9-10,22-28,36-40H,11-19H2,1-8H3

InChI_3D 1S/C35H56O7/c1-9-20(2)29(41)42-28-27(40)30(3,4)16-22-21-10-11-24-31(5)14-13-25(38)32(6,18-36)23(31)12-15-33(24,7)34(21,8)17-26(39)35(22,28)19-37/h9-10,22-28,36-40H,11-19H2,1-8H3/b20-9-/t22-,23+,24+,25-,26-,27+,28+,31-,32-,33+,34+,35-/m1/s1

AuxInfo 1/0/N:26,27,31,32,29,33,30,28,3,1,6,7,8,10,9,11,12,35,34,4,2,13,15,14,16,17,19,18,5,24,21,25,22,20,23,41,40,37,38,39,36,42/E:(3,4)/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s4;s1;;;s7;s8;;;s2s11;s6;s7;s8;s12;;s18;s2s12;s10s14s15;s9s14s20;s13s17s18;s11s19;s15s16;s3;s4;s20;s21;s22;s24;s24;s25;s23;s25;d5;s16;s17;s19;s34;s35;s5s18;s1;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s37;s38;s39;s40;s41;/rC:3.5105,3.0678,0;4.3987,2.5674,0;10.6942,3.776,0;10.0445,4.5362,0;9.0613,4.3537,0;2.6401,2.5522,0;2.6562,-.5039,0;.0015,1.0247,0;3.5418,.0098,0;.8832,1.536,0;5.2574,4.0777,0;5.281,1.0517,0;5.2686,3.0777,0;2.6493,1.5422,0;1.7702,.0051,0;;6.1565,1.5628,0;7.0072,3.0915,0;6.9982,4.0965,0;4.4023,1.5534,0;1.7692,1.0293,0;3.5317,1.0396,0;6.1432,2.582,0;6.1179,4.5898,0;.8855,-.5114,0;10.3607,2.8333,0;10.378,5.479,0;5.2662,2.057,0;2.6365,.5315,0;3.524,2.0396,0;4.9756,5.9155,0;7.2253,5.9448,0;-.2373,-1.8537,0;7.6684,1.7239,0;1.5307,-1.2754,0;8.4116,5.1139,0;-1.7231,.3056,0;6.7674,-.0771,0;7.9847,3.9329,0;8.5399,1.2336,0;2.1759,-2.0394,0;8.7278,3.411,0;3.5051,3.5678,0;11.1858,3.8673,0;2.1486,2.4606,0;2.4642,3.0202,0;2.9784,-.8863,0;2.3356,-.8876,0;-.4909,.938,0;-.1699,1.4944,0;4.0336,.1002,0;3.715,-.4593,0;.5608,1.9182,0;1.2033,1.9201,0;4.7661,3.985,0;5.0805,4.5454,0;5.6042,.6702,0;4.9615,.6671,0;5.6992,3.3318,0;2.2147,1.7893,0;1.3365,.2538,0;-.1713,-.4697,0;6.648,1.6547,0;7.1825,2.6232,0;7.1638,4.5683,0;9.8893,3,0;10.8321,2.6665,0;10.1939,2.3619,0;9.9066,5.6457,0;10.8494,5.3122,0;10.5448,5.9504,0;5.0144,2.489,0;5.518,1.6251,0;5.6982,2.3088,0;2.8854,.9651,0;2.3876,.0978,0;3.0701,.2826,0;3.024,2.0357,0;4.024,2.0434,0;3.5201,2.5396,0;4.5968,5.5892,0;5.3544,6.2419,0;4.6492,6.2943,0;6.8382,6.2612,0;7.6125,5.6284,0;7.5417,6.332,0;.1462,-2.1745,0;-.6208,-1.5329,0;-.5581,-2.2372,0;7.9136,2.1597,0;7.4232,1.2882,0;1.9127,-.9528,0;1.1487,-1.598,0;-2.0449,-.0771,0;7.2605,-.1602,0;8.3022,4.3192,0;8.9701,1.4884,0;2.6681,-1.951,0;

Duplicates ChEBI188105_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188105_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188105_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188105_s0.sdf

Formula	C₃₅H₅₆O₇
MW	588.82
InChIKey	BKBHDJLHSWOMFP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	98
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	102
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	12
ONatoms	7
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.26
logP	4.5432
PSA	127.45
MR	164.375
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-342.0285
PM7_Total_Energy_ev	-7122.93632
PM7_Electronic_Energy_ev	-86049.37129
PM7_Dipole_Debye	2.11332
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.263
PM7_LUMO_Energy_ev	0.291
PM7_COSMO_Area_square_ang	534.72
PM7_COSMO_Volue_cubic_ang	748.7
PM7_Electron_Affinity_ev	-0.291
PM7_Ionization_Energy_ev	9.263
PM7_Energy_Gap_ev	9.554
PM7_Global_Hardness_ev	4.777
PM7_Global_Softness_ev	0.20933640360058614
PM7_Chemical_Potential_ev	-4.486
PM7_Electronigativity_ev	4.486
PM7_Back_Donation_Energy_ev	-1.19425
PM7_Electrophilicity_ev	2.1063634079966507
OPENEYE_Name	[(3~{R},4~{R},4~{a}~{S},5~{R},6~{a}~{S},6~{a}~{R},6~{b}~{S},8~{a}~{S},9~{S},10~{R},12~{a}~{S},14~{b}~{R})-3,5,10-trihydroxy-4~{a},9-bis(hydroxymethyl)-2,2,6~{a},6~{b},9,12~{a}-hexamethyl-1,3,4,5,6,6~{a},7,8,8~{a},10,11,12,13,14~{b}-tetradecahydropicen-4-yl] (~{Z})-2-methylbut-2-enoate
SMILES	C1=C2C3CC(C(C(C3(C(CC2(C4(CCC5C(C4C1)(CCC(C5(C)CO)O)C)C)C)O)CO)OC(=O)C(=CC)C)O)(C)C
Canonical_SMILES	C/C=C(C(=O)O[C@H]1[C@H](O)C(C)(C)C[C@H]2[C@]1(CO)[C@H](O)C[C@]1(C2=CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CC[C@H]([C@]1(C)CO)O)C)/C
InChI	1/C35H56O7/c1-9-20(2)29(41)42-28-27(40)30(3,4)16-22-21-10-11-24-31(5)14-13-25(38)32(6,18-36)23(31)12-15-33(24,7)34(21,8)17-26(39)35(22,28)19-37/h9-10,22-28,36-40H,11-19H2,1-8H3
InChI_3D	1S/C35H56O7/c1-9-20(2)29(41)42-28-27(40)30(3,4)16-22-21-10-11-24-31(5)14-13-25(38)32(6,18-36)23(31)12-15-33(24,7)34(21,8)17-26(39)35(22,28)19-37/h9-10,22-28,36-40H,11-19H2,1-8H3/b20-9-/t22-,23+,24+,25-,26-,27+,28+,31-,32-,33+,34+,35-/m1/s1
AuxInfo	1/0/N:26,27,31,32,29,33,30,28,3,1,6,7,8,10,9,11,12,35,34,4,2,13,15,14,16,17,19,18,5,24,21,25,22,20,23,41,40,37,38,39,36,42/E:(3,4)/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s4;s1;;;s7;s8;;;s2s11;s6;s7;s8;s12;;s18;s2s12;s10s14s15;s9s14s20;s13s17s18;s11s19;s15s16;s3;s4;s20;s21;s22;s24;s24;s25;s23;s25;d5;s16;s17;s19;s34;s35;s5s18;s1;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s37;s38;s39;s40;s41;/rC:3.5105,3.0678,0;4.3987,2.5674,0;10.6942,3.776,0;10.0445,4.5362,0;9.0613,4.3537,0;2.6401,2.5522,0;2.6562,-.5039,0;.0015,1.0247,0;3.5418,.0098,0;.8832,1.536,0;5.2574,4.0777,0;5.281,1.0517,0;5.2686,3.0777,0;2.6493,1.5422,0;1.7702,.0051,0;;6.1565,1.5628,0;7.0072,3.0915,0;6.9982,4.0965,0;4.4023,1.5534,0;1.7692,1.0293,0;3.5317,1.0396,0;6.1432,2.582,0;6.1179,4.5898,0;.8855,-.5114,0;10.3607,2.8333,0;10.378,5.479,0;5.2662,2.057,0;2.6365,.5315,0;3.524,2.0396,0;4.9756,5.9155,0;7.2253,5.9448,0;-.2373,-1.8537,0;7.6684,1.7239,0;1.5307,-1.2754,0;8.4116,5.1139,0;-1.7231,.3056,0;6.7674,-.0771,0;7.9847,3.9329,0;8.5399,1.2336,0;2.1759,-2.0394,0;8.7278,3.411,0;3.5051,3.5678,0;11.1858,3.8673,0;2.1486,2.4606,0;2.4642,3.0202,0;2.9784,-.8863,0;2.3356,-.8876,0;-.4909,.938,0;-.1699,1.4944,0;4.0336,.1002,0;3.715,-.4593,0;.5608,1.9182,0;1.2033,1.9201,0;4.7661,3.985,0;5.0805,4.5454,0;5.6042,.6702,0;4.9615,.6671,0;5.6992,3.3318,0;2.2147,1.7893,0;1.3365,.2538,0;-.1713,-.4697,0;6.648,1.6547,0;7.1825,2.6232,0;7.1638,4.5683,0;9.8893,3,0;10.8321,2.6665,0;10.1939,2.3619,0;9.9066,5.6457,0;10.8494,5.3122,0;10.5448,5.9504,0;5.0144,2.489,0;5.518,1.6251,0;5.6982,2.3088,0;2.8854,.9651,0;2.3876,.0978,0;3.0701,.2826,0;3.024,2.0357,0;4.024,2.0434,0;3.5201,2.5396,0;4.5968,5.5892,0;5.3544,6.2419,0;4.6492,6.2943,0;6.8382,6.2612,0;7.6125,5.6284,0;7.5417,6.332,0;.1462,-2.1745,0;-.6208,-1.5329,0;-.5581,-2.2372,0;7.9136,2.1597,0;7.4232,1.2882,0;1.9127,-.9528,0;1.1487,-1.598,0;-2.0449,-.0771,0;7.2605,-.1602,0;8.3022,4.3192,0;8.9701,1.4884,0;2.6681,-1.951,0;
Duplicates	ChEBI188105_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188105_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188105_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188105_s0.sdf