CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3352_s0 (1195)

Formula C₃₅H₄₄O₉

MW 608.73

InChIKey RWBRLONUEAWHRE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 88

Number_Heavy_Atoms 44

Number_Rings 5

Number_Bonds 92

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 9

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.43

logP 3.8931

PSA 136.43

MR 162.833

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -341.46968

PM7_Total_Energy_ev -7550.27577

PM7_Electronic_Energy_ev -85049.4123

PM7_Dipole_Debye 1.86441

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.658

PM7_LUMO_Energy_ev -0.415

PM7_COSMO_Area_square_ang 567.31

PM7_COSMO_Volue_cubic_ang 763.47

PM7_Electron_Affinity_ev 0.415

PM7_Ionization_Energy_ev 9.658

PM7_Energy_Gap_ev 9.243

PM7_Global_Hardness_ev 4.6215

PM7_Global_Softness_ev 0.21637996321540626

PM7_Chemical_Potential_ev -5.0365

PM7_Electronigativity_ev 5.0365

PM7_Back_Donation_Energy_ev -1.155375

PM7_Electrophilicity_ev 2.744383019582387

OPENEYE_Name [(1~{S},2~{S},6~{S},10~{R},11~{S},12~{S},13~{R},15~{R})-8-(acetoxymethyl)-1,6-dihydroxy-4,12,15-trimethyl-5-oxo-13-(2-phenylacetyl)oxy-12-tetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dienyl]methyl (2~{R})-2-methylbutanoate

SMILES c1ccc(cc1)CC(=O)OC23CC(C4(C5C=C(C(=O)C5(CC(=CC4C2C3(C)COC(=O)C(C)CC)COC(=O)C)O)C)O)C

Canonical_SMILES CC[C@H](C(=O)OC[C@]1(C)[C@H]2[C@]1(OC(=O)Cc1ccccc1)C[C@H]([C@@]1([C@@H]2C=C(COC(=O)C)C[C@@]2([C@H]1C=C(C2=O)C)O)O)C)C

InChI 1/C35H44O9/c1-7-20(2)31(39)43-19-32(6)29-26-14-25(18-42-23(5)36)17-33(40)27(13-21(3)30(33)38)35(26,41)22(4)16-34(29,32)44-28(37)15-24-11-9-8-10-12-24/h8-14,20,22,26-27,29,40-41H,7,15-19H2,1-6H3

InChI_3D 1S/C35H44O9/c1-7-20(2)31(39)43-19-32(6)29-26-14-25(18-42-23(5)36)17-33(40)27(13-21(3)30(33)38)35(26,41)22(4)16-34(29,32)44-28(37)15-24-11-9-8-10-12-24/h8-14,20,22,26-27,29,40-41H,7,15-19H2,1-6H3/t20-,22-,26-,27-,29+,32-,33+,34-,35+/m1/s1

AuxInfo 1/0/N:29,30,25,27,26,28,34,1,2,3,4,5,7,8,31,16,15,32,33,35,9,20,12,6,10,18,17,13,19,11,14,24,21,22,23,37,38,36,39,40,41,43,44,42/E:(9,10)(11,12)/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7;d8;s9;;;;s10;;s7;s8;s18;s16;s11s15s17;s16s19;s17s18s20;s19s22;s9;s12;s20;s24;;;s6s13;s10;s24;s29;s14s30s34;d11;d12;d13;d14;s21;s23;s13s22;s12s32;s14s33;s1;s2;s3;s4;s5;s7;s8;s15;s15;s16;s16;s17;s18;s19;s20;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s40;s41;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.7534,7.9346,0;1.4895,8.0243,0;-2.1465,8.8542,0;1.267,8.9992,0;-1.3934,9.5121,0;2.6816,11.235,0;0,4.0104,0;3.2832,2.4602,0;.366,9.4331,0;-.134,5.5104,0;-.7575,8.0243,0;.866,7.2425,0;1.366,6.3764,0;-.634,6.3764,0;-.5349,8.9992,0;.866,5.5104,0;-.134,7.2425,0;1.866,5.5104,0;-3.1214,9.0767,0;3.4634,11.8585,0;-1.4,5.7336,0;3.5105,6.1089,0;5.4265,1.8226,0;2.4721,1.3017,0;0,3.0104,0;2.0488,9.6227,0;2.1699,3.787,0;4.4417,1.649,0;3.4569,1.4754,0;-1.483,10.5081,0;1.7507,11.6004,0;-.866,4.5104,0;4.0493,3.1029,0;.2469,8.3757,0;.366,6.3764,0;.866,4.5104,0;2.8307,10.2462,0;2.3436,2.8022,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.0099,7.5054,0;1.977,7.913,0;.0543,9.824,0;.6778,9.824,0;-.0472,5.018,0;-.6038,5.3394,0;-.954,7.5645,0;.6491,7.6929,0;1.799,6.6264,0;-1.017,6.6978,0;-3.2327,8.5892,0;-3.6089,9.188,0;-3.0101,9.5642,0;3.1517,12.2494,0;3.7752,11.4676,0;3.8544,12.1703,0;-1.0786,5.3506,0;-1.7214,6.1167,0;-1.783,5.4122,0;3.3395,6.5788,0;3.9803,6.2799,0;3.6815,5.6391,0;5.5133,1.3302,0;5.3397,2.315,0;5.9189,1.9095,0;2.5589,.8093,0;2.3853,1.7941,0;1.9797,1.2149,0;-.5,3.0104,0;.5,3.0104,0;2.3606,9.2318,0;1.7371,10.0136,0;2.6623,3.8738,0;1.6775,3.7002,0;4.3549,2.1414,0;4.5285,1.1566,0;3.5437,.9829,0;.7123,8.5584,0;.866,6.3764,0;

Duplicates ChEBI3352_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3352_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3352_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3352_s0.sdf

Formula	C₃₅H₄₄O₉
MW	608.73
InChIKey	RWBRLONUEAWHRE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	88
Number_Heavy_Atoms	44
Number_Rings	5
Number_Bonds	92
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	9
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.43
logP	3.8931
PSA	136.43
MR	162.833
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-341.46968
PM7_Total_Energy_ev	-7550.27577
PM7_Electronic_Energy_ev	-85049.4123
PM7_Dipole_Debye	1.86441
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.658
PM7_LUMO_Energy_ev	-0.415
PM7_COSMO_Area_square_ang	567.31
PM7_COSMO_Volue_cubic_ang	763.47
PM7_Electron_Affinity_ev	0.415
PM7_Ionization_Energy_ev	9.658
PM7_Energy_Gap_ev	9.243
PM7_Global_Hardness_ev	4.6215
PM7_Global_Softness_ev	0.21637996321540626
PM7_Chemical_Potential_ev	-5.0365
PM7_Electronigativity_ev	5.0365
PM7_Back_Donation_Energy_ev	-1.155375
PM7_Electrophilicity_ev	2.744383019582387
OPENEYE_Name	[(1~{S},2~{S},6~{S},10~{R},11~{S},12~{S},13~{R},15~{R})-8-(acetoxymethyl)-1,6-dihydroxy-4,12,15-trimethyl-5-oxo-13-(2-phenylacetyl)oxy-12-tetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dienyl]methyl (2~{R})-2-methylbutanoate
SMILES	c1ccc(cc1)CC(=O)OC23CC(C4(C5C=C(C(=O)C5(CC(=CC4C2C3(C)COC(=O)C(C)CC)COC(=O)C)O)C)O)C
Canonical_SMILES	CC[C@H](C(=O)OC[C@]1(C)[C@H]2[C@]1(OC(=O)Cc1ccccc1)C[C@H]([C@@]1([C@@H]2C=C(COC(=O)C)C[C@@]2([C@H]1C=C(C2=O)C)O)O)C)C
InChI	1/C35H44O9/c1-7-20(2)31(39)43-19-32(6)29-26-14-25(18-42-23(5)36)17-33(40)27(13-21(3)30(33)38)35(26,41)22(4)16-34(29,32)44-28(37)15-24-11-9-8-10-12-24/h8-14,20,22,26-27,29,40-41H,7,15-19H2,1-6H3
InChI_3D	1S/C35H44O9/c1-7-20(2)31(39)43-19-32(6)29-26-14-25(18-42-23(5)36)17-33(40)27(13-21(3)30(33)38)35(26,41)22(4)16-34(29,32)44-28(37)15-24-11-9-8-10-12-24/h8-14,20,22,26-27,29,40-41H,7,15-19H2,1-6H3/t20-,22-,26-,27-,29+,32-,33+,34-,35+/m1/s1
AuxInfo	1/0/N:29,30,25,27,26,28,34,1,2,3,4,5,7,8,31,16,15,32,33,35,9,20,12,6,10,18,17,13,19,11,14,24,21,22,23,37,38,36,39,40,41,43,44,42/E:(9,10)(11,12)/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7;d8;s9;;;;s10;;s7;s8;s18;s16;s11s15s17;s16s19;s17s18s20;s19s22;s9;s12;s20;s24;;;s6s13;s10;s24;s29;s14s30s34;d11;d12;d13;d14;s21;s23;s13s22;s12s32;s14s33;s1;s2;s3;s4;s5;s7;s8;s15;s15;s16;s16;s17;s18;s19;s20;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s40;s41;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.7534,7.9346,0;1.4895,8.0243,0;-2.1465,8.8542,0;1.267,8.9992,0;-1.3934,9.5121,0;2.6816,11.235,0;0,4.0104,0;3.2832,2.4602,0;.366,9.4331,0;-.134,5.5104,0;-.7575,8.0243,0;.866,7.2425,0;1.366,6.3764,0;-.634,6.3764,0;-.5349,8.9992,0;.866,5.5104,0;-.134,7.2425,0;1.866,5.5104,0;-3.1214,9.0767,0;3.4634,11.8585,0;-1.4,5.7336,0;3.5105,6.1089,0;5.4265,1.8226,0;2.4721,1.3017,0;0,3.0104,0;2.0488,9.6227,0;2.1699,3.787,0;4.4417,1.649,0;3.4569,1.4754,0;-1.483,10.5081,0;1.7507,11.6004,0;-.866,4.5104,0;4.0493,3.1029,0;.2469,8.3757,0;.366,6.3764,0;.866,4.5104,0;2.8307,10.2462,0;2.3436,2.8022,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.0099,7.5054,0;1.977,7.913,0;.0543,9.824,0;.6778,9.824,0;-.0472,5.018,0;-.6038,5.3394,0;-.954,7.5645,0;.6491,7.6929,0;1.799,6.6264,0;-1.017,6.6978,0;-3.2327,8.5892,0;-3.6089,9.188,0;-3.0101,9.5642,0;3.1517,12.2494,0;3.7752,11.4676,0;3.8544,12.1703,0;-1.0786,5.3506,0;-1.7214,6.1167,0;-1.783,5.4122,0;3.3395,6.5788,0;3.9803,6.2799,0;3.6815,5.6391,0;5.5133,1.3302,0;5.3397,2.315,0;5.9189,1.9095,0;2.5589,.8093,0;2.3853,1.7941,0;1.9797,1.2149,0;-.5,3.0104,0;.5,3.0104,0;2.3606,9.2318,0;1.7371,10.0136,0;2.6623,3.8738,0;1.6775,3.7002,0;4.3549,2.1414,0;4.5285,1.1566,0;3.5437,.9829,0;.7123,8.5584,0;.866,6.3764,0;
Duplicates	ChEBI3352_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3352_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3352_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3352_s0.sdf