CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5923_t1 (2571)

Formula C₃₄H₃₆O₇

MW 556.65

InChIKey MNEWFBNPKIKMBA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 41

Number_Rings 6

Number_Bonds 82

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 3.91

logP 4.5446

PSA 110.13

MR 152.493

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -204.72113

PM7_Total_Energy_ev -6727.64032

PM7_Electronic_Energy_ev -73214.13861

PM7_Dipole_Debye 7.93743

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.53

PM7_LUMO_Energy_ev -0.827

PM7_COSMO_Area_square_ang 512.28

PM7_COSMO_Volue_cubic_ang 669.86

PM7_Electron_Affinity_ev 0.827

PM7_Ionization_Energy_ev 9.53

PM7_Energy_Gap_ev 8.703

PM7_Global_Hardness_ev 4.3515

PM7_Global_Softness_ev 0.2298058140870964

PM7_Chemical_Potential_ev -5.1785

PM7_Electronigativity_ev 5.1785

PM7_Back_Donation_Energy_ev -1.087875

PM7_Electrophilicity_ev 3.0813354303113867

OPENEYE_Name [(1~{S},4~{S},5~{S},6~{R},7~{R},10~{S},12~{R},14~{R})-4-benzoyloxy-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.0^{1,5}.0^{10,12}]pentadeca-2,8-dienyl]methyl benzoate

SMILES c1ccc(cc1)C(=O)OC2C(=CC34C2(C(C(C=C(C3=O)C5C(C5(C)C)CC4C)COC(=O)c6ccccc6)O)O)C

Canonical_SMILES O=C(c1ccccc1)OC[C@H]1C=C2[C@H]3[C@H](C3(C)C)C[C@H]([C@]3([C@@]([C@@H]1O)(O)[C@@H](OC(=O)c1ccccc1)C(=C3)C)C2=O)C

InChI 1/C34H36O7/c1-19-17-33-20(2)15-25-26(32(25,3)4)24(28(33)36)16-23(18-40-30(37)21-11-7-5-8-12-21)27(35)34(33,39)29(19)41-31(38)22-13-9-6-10-14-22/h5-14,16-17,20,23,25-27,29,35,39H,15,18H2,1-4H3

InChI_3D 1S/C34H36O7/c1-19-17-33-20(2)15-25-26(32(25,3)4)24(28(33)36)16-23(18-40-30(37)21-11-7-5-8-12-21)27(35)34(33,39)29(19)41-31(38)22-13-9-6-10-14-22/h5-14,16-17,20,23,25-27,29,35,39H,15,18H2,1-4H3/t20-,23-,25-,26+,27-,29+,33+,34+/m1/s1

AuxInfo 1/0/N:30,31,32,33,2,1,5,6,3,4,9,10,7,8,20,13,14,34,16,26,12,11,15,21,24,25,22,17,23,19,18,29,27,28,38,35,37,36,39,41,40/E:(3,4)(7,8)(9,10)(11,12)(13,14)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s13;d14;;s11;s12;;d13s17;s15;s16;s20;s21s24;s20;s14s17s26;s22s23s27;s24s25;s16;s26;s29;s29;s15;d17;d18;d19;s22;s28;s18s23;s19s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s15;s20;s20;s22;s23;s24;s25;s26;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s38;s39;/rC:;3.3582,2.3062,0;-.8675,.4975,0;.8675,.4975,0;2.3975,2.5838,0;4.0831,2.9952,0;-.8675,1.5027,0;.8675,1.5027,0;2.1592,3.5604,0;3.8447,3.9717,0;0,2.0104,0;2.8816,4.2593,0;.0042,8.3857,0;-2.2673,6.0694,0;.8549,8.9114,0;-1.8605,5.1559,0;-1.6732,7.7274,0;0,3.7604,0;2.4667,5.9594,0;-1.6137,11.0038,0;-.993,8.4604,0;1.2341,9.8367,0;-.866,5.2604,0;-1.9929,10.0785,0;-1.7558,9.107,0;-.763,11.5295,0;-1.5241,6.7385,0;.997,10.8082,0;-2.7157,9.3875,0;-2.3605,4.2898,0;-.3838,12.4548,0;-3.5218,9.9793,0;-3.4907,7.8184,0;1.2698,7.2113,0;-2.6288,8.0221,0;.866,4.2604,0;3.1895,6.6504,0;2.5691,8.7051,0;1.8477,11.3339,0;-.866,4.2604,0;1.5068,6.2398,0;0,-.5,0;3.4768,1.8204,0;-1.3001,.2469,0;1.3001,.2469,0;2.0366,2.2378,0;4.5628,2.8542,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.6789,3.6992,0;4.2072,4.3162,0;.1227,7.9,0;-2.7564,6.1734,0;1.3535,8.874,0;-1.7322,11.4896,0;-2.1123,11.0412,0;1.6594,10.0995,0;-.3688,5.2081,0;-1.4943,10.0412,0;-1.9928,8.6667,0;-1.1444,11.8528,0;-1.9275,4.0398,0;-2.7936,4.5398,0;-2.6105,3.8568,0;-.8464,12.6444,0;.0789,12.2652,0;-.1942,12.9175,0;-3.2259,10.3823,0;-3.8177,9.5762,0;-3.9248,10.2752,0;-3.0424,7.597,0;-3.939,8.0398,0;-3.7121,7.3701,0;1.7555,7.3298,0;.784,7.0927,0;3.0397,8.8738,0;2.288,11.0969,0;

Duplicates ChEBI5923_t1;ChEBI93871_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5923_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5923_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5923_t1.sdf

Formula	C₃₄H₃₆O₇
MW	556.65
InChIKey	MNEWFBNPKIKMBA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	41
Number_Rings	6
Number_Bonds	82
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	3.91
logP	4.5446
PSA	110.13
MR	152.493
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-204.72113
PM7_Total_Energy_ev	-6727.64032
PM7_Electronic_Energy_ev	-73214.13861
PM7_Dipole_Debye	7.93743
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.53
PM7_LUMO_Energy_ev	-0.827
PM7_COSMO_Area_square_ang	512.28
PM7_COSMO_Volue_cubic_ang	669.86
PM7_Electron_Affinity_ev	0.827
PM7_Ionization_Energy_ev	9.53
PM7_Energy_Gap_ev	8.703
PM7_Global_Hardness_ev	4.3515
PM7_Global_Softness_ev	0.2298058140870964
PM7_Chemical_Potential_ev	-5.1785
PM7_Electronigativity_ev	5.1785
PM7_Back_Donation_Energy_ev	-1.087875
PM7_Electrophilicity_ev	3.0813354303113867
OPENEYE_Name	[(1~{S},4~{S},5~{S},6~{R},7~{R},10~{S},12~{R},14~{R})-4-benzoyloxy-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.0^{1,5}.0^{10,12}]pentadeca-2,8-dienyl]methyl benzoate
SMILES	c1ccc(cc1)C(=O)OC2C(=CC34C2(C(C(C=C(C3=O)C5C(C5(C)C)CC4C)COC(=O)c6ccccc6)O)O)C
Canonical_SMILES	O=C(c1ccccc1)OC[C@H]1C=C2[C@H]3[C@H](C3(C)C)C[C@H]([C@]3([C@@]([C@@H]1O)(O)[C@@H](OC(=O)c1ccccc1)C(=C3)C)C2=O)C
InChI	1/C34H36O7/c1-19-17-33-20(2)15-25-26(32(25,3)4)24(28(33)36)16-23(18-40-30(37)21-11-7-5-8-12-21)27(35)34(33,39)29(19)41-31(38)22-13-9-6-10-14-22/h5-14,16-17,20,23,25-27,29,35,39H,15,18H2,1-4H3
InChI_3D	1S/C34H36O7/c1-19-17-33-20(2)15-25-26(32(25,3)4)24(28(33)36)16-23(18-40-30(37)21-11-7-5-8-12-21)27(35)34(33,39)29(19)41-31(38)22-13-9-6-10-14-22/h5-14,16-17,20,23,25-27,29,35,39H,15,18H2,1-4H3/t20-,23-,25-,26+,27-,29+,33+,34+/m1/s1
AuxInfo	1/0/N:30,31,32,33,2,1,5,6,3,4,9,10,7,8,20,13,14,34,16,26,12,11,15,21,24,25,22,17,23,19,18,29,27,28,38,35,37,36,39,41,40/E:(3,4)(7,8)(9,10)(11,12)(13,14)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s13;d14;;s11;s12;;d13s17;s15;s16;s20;s21s24;s20;s14s17s26;s22s23s27;s24s25;s16;s26;s29;s29;s15;d17;d18;d19;s22;s28;s18s23;s19s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s15;s20;s20;s22;s23;s24;s25;s26;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s38;s39;/rC:;3.3582,2.3062,0;-.8675,.4975,0;.8675,.4975,0;2.3975,2.5838,0;4.0831,2.9952,0;-.8675,1.5027,0;.8675,1.5027,0;2.1592,3.5604,0;3.8447,3.9717,0;0,2.0104,0;2.8816,4.2593,0;.0042,8.3857,0;-2.2673,6.0694,0;.8549,8.9114,0;-1.8605,5.1559,0;-1.6732,7.7274,0;0,3.7604,0;2.4667,5.9594,0;-1.6137,11.0038,0;-.993,8.4604,0;1.2341,9.8367,0;-.866,5.2604,0;-1.9929,10.0785,0;-1.7558,9.107,0;-.763,11.5295,0;-1.5241,6.7385,0;.997,10.8082,0;-2.7157,9.3875,0;-2.3605,4.2898,0;-.3838,12.4548,0;-3.5218,9.9793,0;-3.4907,7.8184,0;1.2698,7.2113,0;-2.6288,8.0221,0;.866,4.2604,0;3.1895,6.6504,0;2.5691,8.7051,0;1.8477,11.3339,0;-.866,4.2604,0;1.5068,6.2398,0;0,-.5,0;3.4768,1.8204,0;-1.3001,.2469,0;1.3001,.2469,0;2.0366,2.2378,0;4.5628,2.8542,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.6789,3.6992,0;4.2072,4.3162,0;.1227,7.9,0;-2.7564,6.1734,0;1.3535,8.874,0;-1.7322,11.4896,0;-2.1123,11.0412,0;1.6594,10.0995,0;-.3688,5.2081,0;-1.4943,10.0412,0;-1.9928,8.6667,0;-1.1444,11.8528,0;-1.9275,4.0398,0;-2.7936,4.5398,0;-2.6105,3.8568,0;-.8464,12.6444,0;.0789,12.2652,0;-.1942,12.9175,0;-3.2259,10.3823,0;-3.8177,9.5762,0;-3.9248,10.2752,0;-3.0424,7.597,0;-3.939,8.0398,0;-3.7121,7.3701,0;1.7555,7.3298,0;.784,7.0927,0;3.0397,8.8738,0;2.288,11.0969,0;
Duplicates	ChEBI5923_t1;ChEBI93871_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5923_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5923_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5923_t1.sdf