CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177581 (93841)

Formula C₃₅H₅₆O₆

MW 572.82

InChIKey SJSCBAFROHXGCX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 97

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 101

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 11

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 5.66

logP 5.5708

PSA 107.22

MR 163.213

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -307.61199

PM7_Total_Energy_ev -6827.98617

PM7_Electronic_Energy_ev -82259.18117

PM7_Dipole_Debye 2.63682

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.066

PM7_LUMO_Energy_ev 0.254

PM7_COSMO_Area_square_ang 528.7

PM7_COSMO_Volue_cubic_ang 737.99

PM7_Electron_Affinity_ev -0.254

PM7_Ionization_Energy_ev 9.066

PM7_Energy_Gap_ev 9.32

PM7_Global_Hardness_ev 4.66

PM7_Global_Softness_ev 0.2145922746781116

PM7_Chemical_Potential_ev -4.406

PM7_Electronigativity_ev 4.406

PM7_Back_Donation_Energy_ev -1.165

PM7_Electrophilicity_ev 2.0829223175965663

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

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

Canonical_SMILES C/C=C(C(=O)O[C@H]1[C@H](O)[C@]2(CO)[C@H](O)C[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)CC[C@@H](C3(C)C)O)[C@@H]2CC1(C)C)C)/C

InChI 1/C35H56O6/c1-10-20(2)29(40)41-28-27(39)35(19-36)22(17-30(28,3)4)21-11-12-24-32(7)15-14-25(37)31(5,6)23(32)13-16-33(24,8)34(21,9)18-26(35)38/h10-11,22-28,36-39H,12-19H2,1-9H3

InChI_3D 1S/C35H56O6/c1-10-20(2)29(40)41-28-27(39)35(19-36)22(17-30(28,3)4)21-11-12-24-32(7)15-14-25(37)31(5,6)23(32)13-16-33(24,8)34(21,9)18-26(35)38/h10-11,22-28,36-39H,12-19H2,1-9H3/b20-10-/t22-,23-,24+,25-,26+,27-,28-,32-,33+,34+,35-/m0/s1

AuxInfo 1/0/N:26,27,31,32,33,34,29,30,28,3,1,6,7,8,10,9,11,12,35,4,2,13,15,14,16,17,18,19,5,24,25,21,22,20,23,40,37,38,39,36,41/E:(3,4)(5,6)/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;s23;d5;s16;s17;s18;s35;s5s19;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;s34;s35;s35;s37;s38;s39;s40;/rC:3.5105,3.0678,0;4.3987,2.5674,0;9.8744,7.0613,0;8.8916,6.8763,0;8.5605,5.9327,0;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;10.2055,8.0049,0;8.2401,7.6349,0;5.2662,2.057,0;2.6365,.5315,0;3.524,2.0396,0;4.9756,5.9155,0;6.7507,5.3641,0;1.5307,-1.2754,0;-.2373,-1.8537,0;7.6684,1.7239,0;9.2121,5.1742,0;-1.7231,.3056,0;6.7674,-.0771,0;8.7278,3.411,0;8.5399,1.2336,0;7.5777,5.7478,0;3.5051,3.5678,0;10.2002,6.682,0;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;7.4915,4.0147,0;9.7337,8.1705,0;10.6773,7.8393,0;10.3711,8.4767,0;7.8608,7.3091,0;8.6193,7.9607,0;7.9143,8.0142,0;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;6.3636,5.6805,0;7.1379,5.0477,0;7.0671,5.7513,0;1.9127,-.9528,0;1.1487,-1.598,0;1.8533,-1.6574,0;.1462,-2.1745,0;-.6208,-1.5329,0;-.5581,-2.2372,0;7.9136,2.1597,0;7.4232,1.2882,0;-2.0449,-.0771,0;7.2605,-.1602,0;9.0526,3.0308,0;8.9701,1.4884,0;

Duplicates ChEBI177581

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177581.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177581.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177581.sdf

Formula	C₃₅H₅₆O₆
MW	572.82
InChIKey	SJSCBAFROHXGCX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	97
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	101
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	11
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	5.66
logP	5.5708
PSA	107.22
MR	163.213
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-307.61199
PM7_Total_Energy_ev	-6827.98617
PM7_Electronic_Energy_ev	-82259.18117
PM7_Dipole_Debye	2.63682
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.066
PM7_LUMO_Energy_ev	0.254
PM7_COSMO_Area_square_ang	528.7
PM7_COSMO_Volue_cubic_ang	737.99
PM7_Electron_Affinity_ev	-0.254
PM7_Ionization_Energy_ev	9.066
PM7_Energy_Gap_ev	9.32
PM7_Global_Hardness_ev	4.66
PM7_Global_Softness_ev	0.2145922746781116
PM7_Chemical_Potential_ev	-4.406
PM7_Electronigativity_ev	4.406
PM7_Back_Donation_Energy_ev	-1.165
PM7_Electrophilicity_ev	2.0829223175965663
OPENEYE_Name	[(3~{R},4~{R},4~{a}~{R},5~{R},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{a}~{R},10~{S},12~{a}~{R},14~{b}~{S})-4,5,10-trihydroxy-4~{a}-(hydroxymethyl)-2,2,6~{a},6~{b},9,9,12~{a}-heptamethyl-1,3,4,5,6,6~{a},7,8,8~{a},10,11,12,13,14~{b}-tetradecahydropicen-3-yl] (~{Z})-2-methylbut-2-enoate
SMILES	C1=C2C3CC(C(C(C3(C(CC2(C4(CCC5C(C4C1)(CCC(C5(C)C)O)C)C)C)O)CO)O)OC(=O)C(=CC)C)(C)C
Canonical_SMILES	C/C=C(C(=O)O[C@H]1[C@H](O)[C@]2(CO)[C@H](O)C[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)CC[C@@H](C3(C)C)O)[C@@H]2CC1(C)C)C)/C
InChI	1/C35H56O6/c1-10-20(2)29(40)41-28-27(39)35(19-36)22(17-30(28,3)4)21-11-12-24-32(7)15-14-25(37)31(5,6)23(32)13-16-33(24,8)34(21,9)18-26(35)38/h10-11,22-28,36-39H,12-19H2,1-9H3
InChI_3D	1S/C35H56O6/c1-10-20(2)29(40)41-28-27(39)35(19-36)22(17-30(28,3)4)21-11-12-24-32(7)15-14-25(37)31(5,6)23(32)13-16-33(24,8)34(21,9)18-26(35)38/h10-11,22-28,36-39H,12-19H2,1-9H3/b20-10-/t22-,23-,24+,25-,26+,27-,28-,32-,33+,34+,35-/m0/s1
AuxInfo	1/0/N:26,27,31,32,33,34,29,30,28,3,1,6,7,8,10,9,11,12,35,4,2,13,15,14,16,17,18,19,5,24,25,21,22,20,23,40,37,38,39,36,41/E:(3,4)(5,6)/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;s23;d5;s16;s17;s18;s35;s5s19;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;s34;s35;s35;s37;s38;s39;s40;/rC:3.5105,3.0678,0;4.3987,2.5674,0;9.8744,7.0613,0;8.8916,6.8763,0;8.5605,5.9327,0;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;10.2055,8.0049,0;8.2401,7.6349,0;5.2662,2.057,0;2.6365,.5315,0;3.524,2.0396,0;4.9756,5.9155,0;6.7507,5.3641,0;1.5307,-1.2754,0;-.2373,-1.8537,0;7.6684,1.7239,0;9.2121,5.1742,0;-1.7231,.3056,0;6.7674,-.0771,0;8.7278,3.411,0;8.5399,1.2336,0;7.5777,5.7478,0;3.5051,3.5678,0;10.2002,6.682,0;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;7.4915,4.0147,0;9.7337,8.1705,0;10.6773,7.8393,0;10.3711,8.4767,0;7.8608,7.3091,0;8.6193,7.9607,0;7.9143,8.0142,0;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;6.3636,5.6805,0;7.1379,5.0477,0;7.0671,5.7513,0;1.9127,-.9528,0;1.1487,-1.598,0;1.8533,-1.6574,0;.1462,-2.1745,0;-.6208,-1.5329,0;-.5581,-2.2372,0;7.9136,2.1597,0;7.4232,1.2882,0;-2.0449,-.0771,0;7.2605,-.1602,0;9.0526,3.0308,0;8.9701,1.4884,0;
Duplicates	ChEBI177581
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177581.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177581.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177581.sdf