CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4660_s0 (1868)

Formula C₂₇H₃₈O₇

MW 474.59

InChIKey QOSLYAARSBMQOF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 75

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 0

XLogP3 0

XLogP 1.48

logP 3.1271

PSA 110.13

MR 127.447

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -279.43625

PM7_Total_Energy_ev -5895.99474

PM7_Electronic_Energy_ev -58684.24674

PM7_Dipole_Debye 5.54078

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.668

PM7_LUMO_Energy_ev -0.512

PM7_COSMO_Area_square_ang 470.58

PM7_COSMO_Volue_cubic_ang 594.97

PM7_Electron_Affinity_ev 0.512

PM7_Ionization_Energy_ev 9.668

PM7_Energy_Gap_ev 9.156

PM7_Global_Hardness_ev 4.578

PM7_Global_Softness_ev 0.218435998252512

PM7_Chemical_Potential_ev -5.09

PM7_Electronigativity_ev 5.09

PM7_Back_Donation_Energy_ev -1.1445

PM7_Electrophilicity_ev 2.829630843162953

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

SMILES C1=C(C(=O)C2(C1C3(C(C=C(C2)COC(=O)C)C4C(C4(C)C)(CC3C)OC(=O)C(C)CC)O)O)C

Canonical_SMILES CC[C@H](C(=O)O[C@]12C[C@@H](C)[C@]3([C@H]([C@H]1C2(C)C)C=C(COC(=O)C)C[C@@]1([C@@H]3C=C(C1=O)C)O)O)C

InChI 1/C27H38O7/c1-8-14(2)23(30)34-26-11-16(4)27(32)19(21(26)24(26,6)7)10-18(13-33-17(5)28)12-25(31)20(27)9-15(3)22(25)29/h9-10,14,16,19-21,31-32H,8,11-13H2,1-7H3

InChI_3D 1S/C27H38O7/c1-8-14(2)23(30)34-26-11-16(4)27(32)19(21(26)24(26,6)7)10-18(13-33-17(5)28)12-25(31)20(27)9-15(3)22(25)29/h9-10,14,16,19-21,31-32H,8,11-13H2,1-7H3/t14-,16-,19+,20+,21+,25+,26-,27-/m1/s1

AuxInfo 1/0/N:23,24,18,20,19,21,22,26,1,2,9,8,25,27,3,13,6,4,11,10,12,5,7,17,14,15,16,29,28,30,31,32,34,33/E:(6,7)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s3;;;s4;;s1;s2;s11;s9;s5s8s10;s9s12;s10s11s13;s12s15;s3;s6;s13;s17;s17;;;s4;s23;s7s24s26;d5;d6;d7;s14;s16;s7s15;s6s25;s1;s2;s8;s8;s9;s9;s10;s11;s12;s13;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s31;s32;/rC:;3.2379,-.2014,0;-.309,.9511,0;3.1037,.7895,0;.5,1.5388,0;4.4606,3.4826,0;1.3274,-4.8126,0;2.2453,1.3024,0;1.3956,-2.5596,0;1,0,0;2.5469,-.9242,0;2.9672,-1.8316,0;.9753,-1.6523,0;1.309,.9511,0;2.3916,-2.6493,0;1.5509,-.8346,0;3.3876,-2.7389,0;-1.9734,1.4918,0;3.9097,4.3171,0;-.4607,-2.6525,0;5.0791,-2.2902,0;3.4723,-3.7353,0;-.7542,-5.6293,0;2.2337,-5.8982,0;4.5642,1.7536,0;.2418,-5.7189,0;1.2377,-5.8086,0;.5,2.5388,0;5.4588,3.5424,0;.5097,-4.237,0;2.0318,.26,0;1.9713,-1.7419,0;2.2347,-4.3922,0;4.0133,2.5882,0;-.2939,-.4045,0;3.7135,-.3559,0;1.9698,1.7197,0;2.5908,1.6638,0;1.438,-3.0579,0;.9124,-2.6879,0;.7631,-.4403,0;2.3712,-.4561,0;3.4209,-1.6214,0;.6226,-1.2979,0;-2.1279,1.0163,0;-1.8189,1.9674,0;-2.4489,1.6463,0;4.327,4.5926,0;3.4924,4.0417,0;3.6343,4.7344,0;-.7465,-2.2422,0;-.871,-2.9382,0;-.175,-3.0628,0;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;-.7094,-5.1313,0;-.799,-6.1273,0;-1.2522,-5.5845,0;2.2785,-5.4002,0;2.1889,-6.3962,0;2.7317,-5.943,0;4.9815,2.0291,0;4.8397,1.3363,0;.197,-6.2169,0;.2866,-5.2209,0;1.1929,-6.3066,0;2.5117,.4002,0;2.4692,-1.7868,0;

Duplicates ChEBI4660_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4660_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4660_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4660_s0.sdf

Formula	C₂₇H₃₈O₇
MW	474.59
InChIKey	QOSLYAARSBMQOF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	75
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	0
XLogP3	0
XLogP	1.48
logP	3.1271
PSA	110.13
MR	127.447
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-279.43625
PM7_Total_Energy_ev	-5895.99474
PM7_Electronic_Energy_ev	-58684.24674
PM7_Dipole_Debye	5.54078
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.668
PM7_LUMO_Energy_ev	-0.512
PM7_COSMO_Area_square_ang	470.58
PM7_COSMO_Volue_cubic_ang	594.97
PM7_Electron_Affinity_ev	0.512
PM7_Ionization_Energy_ev	9.668
PM7_Energy_Gap_ev	9.156
PM7_Global_Hardness_ev	4.578
PM7_Global_Softness_ev	0.218435998252512
PM7_Chemical_Potential_ev	-5.09
PM7_Electronigativity_ev	5.09
PM7_Back_Donation_Energy_ev	-1.1445
PM7_Electrophilicity_ev	2.829630843162953
OPENEYE_Name	[(1~{R},2~{R},6~{S},10~{S},11~{S},13~{R},15~{R})-8-(acetoxymethyl)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dienyl] (2~{R})-2-methylbutanoate
SMILES	C1=C(C(=O)C2(C1C3(C(C=C(C2)COC(=O)C)C4C(C4(C)C)(CC3C)OC(=O)C(C)CC)O)O)C
Canonical_SMILES	CC[C@H](C(=O)O[C@]12C[C@@H](C)[C@]3([C@H]([C@H]1C2(C)C)C=C(COC(=O)C)C[C@@]1([C@@H]3C=C(C1=O)C)O)O)C
InChI	1/C27H38O7/c1-8-14(2)23(30)34-26-11-16(4)27(32)19(21(26)24(26,6)7)10-18(13-33-17(5)28)12-25(31)20(27)9-15(3)22(25)29/h9-10,14,16,19-21,31-32H,8,11-13H2,1-7H3
InChI_3D	1S/C27H38O7/c1-8-14(2)23(30)34-26-11-16(4)27(32)19(21(26)24(26,6)7)10-18(13-33-17(5)28)12-25(31)20(27)9-15(3)22(25)29/h9-10,14,16,19-21,31-32H,8,11-13H2,1-7H3/t14-,16-,19+,20+,21+,25+,26-,27-/m1/s1
AuxInfo	1/0/N:23,24,18,20,19,21,22,26,1,2,9,8,25,27,3,13,6,4,11,10,12,5,7,17,14,15,16,29,28,30,31,32,34,33/E:(6,7)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s3;;;s4;;s1;s2;s11;s9;s5s8s10;s9s12;s10s11s13;s12s15;s3;s6;s13;s17;s17;;;s4;s23;s7s24s26;d5;d6;d7;s14;s16;s7s15;s6s25;s1;s2;s8;s8;s9;s9;s10;s11;s12;s13;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s31;s32;/rC:;3.2379,-.2014,0;-.309,.9511,0;3.1037,.7895,0;.5,1.5388,0;4.4606,3.4826,0;1.3274,-4.8126,0;2.2453,1.3024,0;1.3956,-2.5596,0;1,0,0;2.5469,-.9242,0;2.9672,-1.8316,0;.9753,-1.6523,0;1.309,.9511,0;2.3916,-2.6493,0;1.5509,-.8346,0;3.3876,-2.7389,0;-1.9734,1.4918,0;3.9097,4.3171,0;-.4607,-2.6525,0;5.0791,-2.2902,0;3.4723,-3.7353,0;-.7542,-5.6293,0;2.2337,-5.8982,0;4.5642,1.7536,0;.2418,-5.7189,0;1.2377,-5.8086,0;.5,2.5388,0;5.4588,3.5424,0;.5097,-4.237,0;2.0318,.26,0;1.9713,-1.7419,0;2.2347,-4.3922,0;4.0133,2.5882,0;-.2939,-.4045,0;3.7135,-.3559,0;1.9698,1.7197,0;2.5908,1.6638,0;1.438,-3.0579,0;.9124,-2.6879,0;.7631,-.4403,0;2.3712,-.4561,0;3.4209,-1.6214,0;.6226,-1.2979,0;-2.1279,1.0163,0;-1.8189,1.9674,0;-2.4489,1.6463,0;4.327,4.5926,0;3.4924,4.0417,0;3.6343,4.7344,0;-.7465,-2.2422,0;-.871,-2.9382,0;-.175,-3.0628,0;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;-.7094,-5.1313,0;-.799,-6.1273,0;-1.2522,-5.5845,0;2.2785,-5.4002,0;2.1889,-6.3962,0;2.7317,-5.943,0;4.9815,2.0291,0;4.8397,1.3363,0;.197,-6.2169,0;.2866,-5.2209,0;1.1929,-6.3066,0;2.5117,.4002,0;2.4692,-1.7868,0;
Duplicates	ChEBI4660_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4660_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4660_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4660_s0.sdf