CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182537 (97598)

Formula C₂₉H₃₈O₇

MW 498.61

InChIKey OBNLKIYUNMSGTC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 77

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 7

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.13

logP 3.7458

PSA 106.97

MR 135.587

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -263.06466

PM7_Total_Energy_ev -6141.2526

PM7_Electronic_Energy_ev -64533.64563

PM7_Dipole_Debye 8.60122

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.768

PM7_LUMO_Energy_ev -0.35

PM7_COSMO_Area_square_ang 479.56

PM7_COSMO_Volue_cubic_ang 622.1

PM7_Electron_Affinity_ev 0.35

PM7_Ionization_Energy_ev 9.768

PM7_Energy_Gap_ev 9.418

PM7_Global_Hardness_ev 4.709

PM7_Global_Softness_ev 0.21235931195582927

PM7_Chemical_Potential_ev -5.059

PM7_Electronigativity_ev 5.059

PM7_Back_Donation_Energy_ev -1.17725

PM7_Electrophilicity_ev 2.7175070078572947

OPENEYE_Name [(1~{R},2~{R},6~{S},10~{S},11~{R},13~{S},14~{R},15~{R})-8-formyl-1-hydroxy-4,12,12,15-tetramethyl-13-(2-methylpropanoyloxy)-5-oxo-14-tetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dienyl] (~{E})-2-methylbut-2-enoate

SMILES C1=C(C(=O)C2C1C3(C(C=C(C2)C=O)C4C(C4(C)C)(C(C3C)OC(=O)C(=CC)C)OC(=O)C(C)C)O)C

Canonical_SMILES O=CC1=C[C@H]2[C@@H]3C([C@]3(OC(=O)C(C)C)[C@@H]([C@H]([C@@]2([C@H]2[C@H](C1)C(=O)C(=C2)C)O)C)OC(=O)/C(=C/C)/C)(C)C

InChI 1/C29H38O7/c1-9-15(4)26(33)35-24-17(6)28(34)20-10-16(5)22(31)19(20)11-18(13-30)12-21(28)23-27(7,8)29(23,24)36-25(32)14(2)3/h9-10,12-14,17,19-21,23-24,34H,11H2,1-8H3

InChI_3D 1S/C29H38O7/c1-9-15(4)26(33)35-24-17(6)28(34)20-10-16(5)22(31)19(20)11-18(13-30)12-21(28)23-27(7,8)29(23,24)36-25(32)14(2)3/h9-10,12-14,17,19-21,23-24,34H,11H2,1-8H3/b15-9+/t17-,19+,20-,21+,23-,24-,28+,29-/m1/s1

AuxInfo 1/0/N:22,27,28,23,21,24,25,26,7,1,11,2,6,29,8,3,16,4,14,12,13,5,15,17,10,9,20,18,19,31,30,33,32,34,35,36/E:(2,3)(7,8)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s3;s4;;w7;s8;;s4;s1;s2;s5s11s12;s13;;s16;s12s13s16;s15s17;s15s19;s3;s7;s8;s16;s20;s20;;;s10s27s28;d5;d6;d9;d10;s18;s9s17;s10s19;s1;s2;s6;s7;s11;s11;s12;s13;s14;s15;s16;s17;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s34;/rC:;3.2379,-.2014,0;-.309,.9511,0;3.1037,.7895,0;.5,1.5388,0;3.9383,1.3404,0;-.3302,-2.7063,0;-.2455,-3.7027,0;.6597,-4.1276,0;3.0525,-4.9679,0;2.2453,1.3024,0;1,0,0;2.5469,-.9242,0;1.309,.9511,0;2.9672,-1.8316,0;.9753,-1.6523,0;1.3956,-2.5596,0;1.5509,-.8346,0;2.3916,-2.6493,0;3.3876,-2.7389,0;-1.9734,1.4918,0;-1.2354,-2.2814,0;-1.0661,-4.2742,0;.2699,-.9434,0;5.0791,-2.2902,0;3.4723,-3.7353,0;3.9588,-6.0535,0;1.9668,-5.8742,0;2.9628,-5.9638,0;.5,2.5388,0;4.8327,.8931,0;.7444,-5.124,0;3.9598,-4.5475,0;1.9713,-1.7419,0;1.4803,-3.5561,0;2.2347,-4.3922,0;-.2939,-.4045,0;3.7135,-.3559,0;3.9084,1.8395,0;.0801,-2.4205,0;1.9698,1.7197,0;2.5908,1.6638,0;1.4955,.0671,0;2.3712,-.4561,0;.8335,.7965,0;3.4209,-1.6214,0;.565,-1.9381,0;.9124,-2.6879,0;-2.1279,1.0163,0;-1.8189,1.9674,0;-2.4489,1.6463,0;-1.4479,-2.7341,0;-1.023,-1.8288,0;-1.6881,-2.069,0;-.7803,-4.6845,0;-1.3519,-3.864,0;-1.4764,-4.56,0;.6244,-.5908,0;-.0827,-.589,0;-.0845,-1.2961,0;4.9509,-1.8069,0;5.2073,-2.7735,0;5.5624,-2.162,0;3.9705,-3.693,0;2.9741,-3.7777,0;3.5146,-4.2335,0;4.0036,-5.5555,0;3.914,-6.5515,0;4.4568,-6.0983,0;1.922,-6.3722,0;2.0117,-5.3762,0;1.4689,-5.8294,0;2.918,-6.4618,0;2.4692,-1.7868,0;

Duplicates ChEBI182537

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182537.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182537.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182537.sdf

Formula	C₂₉H₃₈O₇
MW	498.61
InChIKey	OBNLKIYUNMSGTC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	77
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	7
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.13
logP	3.7458
PSA	106.97
MR	135.587
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-263.06466
PM7_Total_Energy_ev	-6141.2526
PM7_Electronic_Energy_ev	-64533.64563
PM7_Dipole_Debye	8.60122
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.768
PM7_LUMO_Energy_ev	-0.35
PM7_COSMO_Area_square_ang	479.56
PM7_COSMO_Volue_cubic_ang	622.1
PM7_Electron_Affinity_ev	0.35
PM7_Ionization_Energy_ev	9.768
PM7_Energy_Gap_ev	9.418
PM7_Global_Hardness_ev	4.709
PM7_Global_Softness_ev	0.21235931195582927
PM7_Chemical_Potential_ev	-5.059
PM7_Electronigativity_ev	5.059
PM7_Back_Donation_Energy_ev	-1.17725
PM7_Electrophilicity_ev	2.7175070078572947
OPENEYE_Name	[(1~{R},2~{R},6~{S},10~{S},11~{R},13~{S},14~{R},15~{R})-8-formyl-1-hydroxy-4,12,12,15-tetramethyl-13-(2-methylpropanoyloxy)-5-oxo-14-tetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dienyl] (~{E})-2-methylbut-2-enoate
SMILES	C1=C(C(=O)C2C1C3(C(C=C(C2)C=O)C4C(C4(C)C)(C(C3C)OC(=O)C(=CC)C)OC(=O)C(C)C)O)C
Canonical_SMILES	O=CC1=C[C@H]2[C@@H]3C([C@]3(OC(=O)C(C)C)[C@@H]([C@H]([C@@]2([C@H]2[C@H](C1)C(=O)C(=C2)C)O)C)OC(=O)/C(=C/C)/C)(C)C
InChI	1/C29H38O7/c1-9-15(4)26(33)35-24-17(6)28(34)20-10-16(5)22(31)19(20)11-18(13-30)12-21(28)23-27(7,8)29(23,24)36-25(32)14(2)3/h9-10,12-14,17,19-21,23-24,34H,11H2,1-8H3
InChI_3D	1S/C29H38O7/c1-9-15(4)26(33)35-24-17(6)28(34)20-10-16(5)22(31)19(20)11-18(13-30)12-21(28)23-27(7,8)29(23,24)36-25(32)14(2)3/h9-10,12-14,17,19-21,23-24,34H,11H2,1-8H3/b15-9+/t17-,19+,20-,21+,23-,24-,28+,29-/m1/s1
AuxInfo	1/0/N:22,27,28,23,21,24,25,26,7,1,11,2,6,29,8,3,16,4,14,12,13,5,15,17,10,9,20,18,19,31,30,33,32,34,35,36/E:(2,3)(7,8)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s3;s4;;w7;s8;;s4;s1;s2;s5s11s12;s13;;s16;s12s13s16;s15s17;s15s19;s3;s7;s8;s16;s20;s20;;;s10s27s28;d5;d6;d9;d10;s18;s9s17;s10s19;s1;s2;s6;s7;s11;s11;s12;s13;s14;s15;s16;s17;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s34;/rC:;3.2379,-.2014,0;-.309,.9511,0;3.1037,.7895,0;.5,1.5388,0;3.9383,1.3404,0;-.3302,-2.7063,0;-.2455,-3.7027,0;.6597,-4.1276,0;3.0525,-4.9679,0;2.2453,1.3024,0;1,0,0;2.5469,-.9242,0;1.309,.9511,0;2.9672,-1.8316,0;.9753,-1.6523,0;1.3956,-2.5596,0;1.5509,-.8346,0;2.3916,-2.6493,0;3.3876,-2.7389,0;-1.9734,1.4918,0;-1.2354,-2.2814,0;-1.0661,-4.2742,0;.2699,-.9434,0;5.0791,-2.2902,0;3.4723,-3.7353,0;3.9588,-6.0535,0;1.9668,-5.8742,0;2.9628,-5.9638,0;.5,2.5388,0;4.8327,.8931,0;.7444,-5.124,0;3.9598,-4.5475,0;1.9713,-1.7419,0;1.4803,-3.5561,0;2.2347,-4.3922,0;-.2939,-.4045,0;3.7135,-.3559,0;3.9084,1.8395,0;.0801,-2.4205,0;1.9698,1.7197,0;2.5908,1.6638,0;1.4955,.0671,0;2.3712,-.4561,0;.8335,.7965,0;3.4209,-1.6214,0;.565,-1.9381,0;.9124,-2.6879,0;-2.1279,1.0163,0;-1.8189,1.9674,0;-2.4489,1.6463,0;-1.4479,-2.7341,0;-1.023,-1.8288,0;-1.6881,-2.069,0;-.7803,-4.6845,0;-1.3519,-3.864,0;-1.4764,-4.56,0;.6244,-.5908,0;-.0827,-.589,0;-.0845,-1.2961,0;4.9509,-1.8069,0;5.2073,-2.7735,0;5.5624,-2.162,0;3.9705,-3.693,0;2.9741,-3.7777,0;3.5146,-4.2335,0;4.0036,-5.5555,0;3.914,-6.5515,0;4.4568,-6.0983,0;1.922,-6.3722,0;2.0117,-5.3762,0;1.4689,-5.8294,0;2.918,-6.4618,0;2.4692,-1.7868,0;
Duplicates	ChEBI182537
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182537.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182537.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182537.sdf