CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185858_s0_t1 (100444)

Formula C₃₂H₄₂O₈

MW 554.68

InChIKey CBRPHRNCMYGYSG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 86

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 8

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.46

logP 5.6087

PSA 109.11

MR 147.808

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -267.0135

PM7_Total_Energy_ev -6857.56247

PM7_Electronic_Energy_ev -76716.01153

PM7_Dipole_Debye 7.74293

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.495

PM7_LUMO_Energy_ev -0.169

PM7_COSMO_Area_square_ang 493.16

PM7_COSMO_Volue_cubic_ang 688.21

PM7_Electron_Affinity_ev 0.169

PM7_Ionization_Energy_ev 9.495

PM7_Energy_Gap_ev 9.326

PM7_Global_Hardness_ev 4.663

PM7_Global_Softness_ev 0.2144542140253056

PM7_Chemical_Potential_ev -4.832

PM7_Electronigativity_ev 4.832

PM7_Back_Donation_Energy_ev -1.16575

PM7_Electrophilicity_ev 2.5035625134033883

OPENEYE_Name [(1~{R},2~{S},5~{R},6~{R},11~{S},13~{R},14~{S},16~{S})-6-(3-furyl)-16-(2-methoxy-2-oxo-ethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.0^{2,11}.0^{5,10}]heptadec-9-en-14-yl] (2~{R})-2-methylbutanoate

SMILES c1cocc1C2C3(C(=CC(=O)O2)C4CC5C(=O)C(C4CC3)(C(C(C5OC(=O)C(C)CC)(C)C)CC(=O)OC)C)C

Canonical_SMILES COC(=O)C[C@H]1C(C)(C)[C@@H](OC(=O)[C@@H](CC)C)[C@@H]2C(=O)[C@]1(C)[C@H]1CC[C@@]3(C(=CC(=O)O[C@H]3c3ccoc3)[C@H]1C2)C

InChI 1/C32H42O8/c1-8-17(2)29(36)40-28-20-13-19-21(32(6,26(20)35)23(30(28,3)4)15-24(33)37-7)9-11-31(5)22(19)14-25(34)39-27(31)18-10-12-38-16-18/h10,12,14,16-17,19-21,23,27-28H,8-9,11,13,15H2,1-7H3

InChI_3D 1S/C32H42O8/c1-8-17(2)29(36)40-28-20-13-19-21(32(6,26(20)35)23(30(28,3)4)15-24(33)37-7)9-11-31(5)22(19)14-25(34)39-27(31)18-10-12-38-16-18/h10,12,14,16-17,19-21,23,27-28H,8-9,11,13,15H2,1-7H3/t17-,19+,20+,21+,23+,27+,28+,31-,32-/m1/s1

AuxInfo 1/0/N:27,28,25,26,23,24,29,31,13,1,14,2,12,11,30,3,32,4,6,17,16,5,18,9,8,7,15,19,10,22,20,21,35,34,33,36,40,37,38,39/E:(3,4)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;s5;;;;;d5s8;s6;;s13;s4;s6s13;s7s12;;s17;s5s14s15;s7s16s18;s18s19;s20;s21;s22;s22;;;;s9s18;s27;s10s28s31;d7;d8;d9;d10;s2s3;s8s15;s10s19;s9s29;s1;s2;s3;s6;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;2.8328,-2.0144,0;3.1073,-2.976,0;3.6562,-4.8992,0;3.2538,-.3343,0;1.9757,-7.4947,0;-1.0041,-6.5475,0;3.5283,-1.2959,0;4.0773,-3.2191,0;1.4417,-3.4514,0;1.1673,-2.4898,0;1.5883,-.8097,0;2.4117,-3.6945,0;4.3517,-4.1807,0;1.6916,-4.7594,0;-.2977,-4.9661,0;1.8628,-1.7713,0;2.6862,-4.6561,0;.6969,-4.8628,0;2.5583,-1.0528,0;2.6153,-5.6536,0;.8003,-5.8574,0;.5936,-3.8681,0;-2.7329,-7.9658,0;-1.5093,-5.2267,0;1.2693,-9.0762,0;1.8724,-6.5001,0;-2.325,-7.0528,0;-1.9172,-6.1397,0;3.9307,-5.8608,0;3.9494,.3842,0;2.8888,-7.9025,0;-.9008,-7.5422,0;.5008,1.5426,0;2.2838,-.0912,0;-.1944,-5.9607,0;1.166,-8.0815,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;2.6223,-2.8545,0;4.0133,-1.4175,0;4.5746,-3.1674,0;4.1127,-2.7204,0;.9444,-3.5031,0;1.4063,-3.9502,0;.8739,-2.085,0;.7176,-2.7085,0;1.1386,-1.0284,0;2.8967,-3.8161,0;4.8014,-3.962,0;1.6399,-4.2621,0;-.3494,-4.4688,0;2.9176,-1.4006,0;2.1991,-.7051,0;2.9061,-.6936,0;2.1165,-5.6181,0;3.114,-5.6891,0;2.5798,-6.1523,0;1.2976,-5.8057,0;.3029,-5.9091,0;.8519,-6.3547,0;1.0909,-3.8164,0;.0963,-3.9198,0;.5419,-3.3708,0;-2.2763,-8.1697,0;-3.1894,-7.7619,0;-2.9368,-8.4223,0;-1.0528,-5.4306,0;-1.9659,-5.0227,0;-1.3054,-4.7701,0;.772,-9.1278,0;1.7667,-9.0245,0;1.321,-9.5735,0;2.3697,-6.4484,0;1.3751,-6.5517,0;-1.8685,-7.2567,0;-2.7815,-6.8488,0;-2.3737,-5.9358,0;

Duplicates ChEBI185858_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185858_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185858_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185858_s0_t1.sdf

Formula	C₃₂H₄₂O₈
MW	554.68
InChIKey	CBRPHRNCMYGYSG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	86
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	8
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.46
logP	5.6087
PSA	109.11
MR	147.808
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-267.0135
PM7_Total_Energy_ev	-6857.56247
PM7_Electronic_Energy_ev	-76716.01153
PM7_Dipole_Debye	7.74293
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.495
PM7_LUMO_Energy_ev	-0.169
PM7_COSMO_Area_square_ang	493.16
PM7_COSMO_Volue_cubic_ang	688.21
PM7_Electron_Affinity_ev	0.169
PM7_Ionization_Energy_ev	9.495
PM7_Energy_Gap_ev	9.326
PM7_Global_Hardness_ev	4.663
PM7_Global_Softness_ev	0.2144542140253056
PM7_Chemical_Potential_ev	-4.832
PM7_Electronigativity_ev	4.832
PM7_Back_Donation_Energy_ev	-1.16575
PM7_Electrophilicity_ev	2.5035625134033883
OPENEYE_Name	[(1~{R},2~{S},5~{R},6~{R},11~{S},13~{R},14~{S},16~{S})-6-(3-furyl)-16-(2-methoxy-2-oxo-ethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.0^{2,11}.0^{5,10}]heptadec-9-en-14-yl] (2~{R})-2-methylbutanoate
SMILES	c1cocc1C2C3(C(=CC(=O)O2)C4CC5C(=O)C(C4CC3)(C(C(C5OC(=O)C(C)CC)(C)C)CC(=O)OC)C)C
Canonical_SMILES	COC(=O)C[C@H]1C(C)(C)[C@@H](OC(=O)[C@@H](CC)C)[C@@H]2C(=O)[C@]1(C)[C@H]1CC[C@@]3(C(=CC(=O)O[C@H]3c3ccoc3)[C@H]1C2)C
InChI	1/C32H42O8/c1-8-17(2)29(36)40-28-20-13-19-21(32(6,26(20)35)23(30(28,3)4)15-24(33)37-7)9-11-31(5)22(19)14-25(34)39-27(31)18-10-12-38-16-18/h10,12,14,16-17,19-21,23,27-28H,8-9,11,13,15H2,1-7H3
InChI_3D	1S/C32H42O8/c1-8-17(2)29(36)40-28-20-13-19-21(32(6,26(20)35)23(30(28,3)4)15-24(33)37-7)9-11-31(5)22(19)14-25(34)39-27(31)18-10-12-38-16-18/h10,12,14,16-17,19-21,23,27-28H,8-9,11,13,15H2,1-7H3/t17-,19+,20+,21+,23+,27+,28+,31-,32-/m1/s1
AuxInfo	1/0/N:27,28,25,26,23,24,29,31,13,1,14,2,12,11,30,3,32,4,6,17,16,5,18,9,8,7,15,19,10,22,20,21,35,34,33,36,40,37,38,39/E:(3,4)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;s5;;;;;d5s8;s6;;s13;s4;s6s13;s7s12;;s17;s5s14s15;s7s16s18;s18s19;s20;s21;s22;s22;;;;s9s18;s27;s10s28s31;d7;d8;d9;d10;s2s3;s8s15;s10s19;s9s29;s1;s2;s3;s6;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;2.8328,-2.0144,0;3.1073,-2.976,0;3.6562,-4.8992,0;3.2538,-.3343,0;1.9757,-7.4947,0;-1.0041,-6.5475,0;3.5283,-1.2959,0;4.0773,-3.2191,0;1.4417,-3.4514,0;1.1673,-2.4898,0;1.5883,-.8097,0;2.4117,-3.6945,0;4.3517,-4.1807,0;1.6916,-4.7594,0;-.2977,-4.9661,0;1.8628,-1.7713,0;2.6862,-4.6561,0;.6969,-4.8628,0;2.5583,-1.0528,0;2.6153,-5.6536,0;.8003,-5.8574,0;.5936,-3.8681,0;-2.7329,-7.9658,0;-1.5093,-5.2267,0;1.2693,-9.0762,0;1.8724,-6.5001,0;-2.325,-7.0528,0;-1.9172,-6.1397,0;3.9307,-5.8608,0;3.9494,.3842,0;2.8888,-7.9025,0;-.9008,-7.5422,0;.5008,1.5426,0;2.2838,-.0912,0;-.1944,-5.9607,0;1.166,-8.0815,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;2.6223,-2.8545,0;4.0133,-1.4175,0;4.5746,-3.1674,0;4.1127,-2.7204,0;.9444,-3.5031,0;1.4063,-3.9502,0;.8739,-2.085,0;.7176,-2.7085,0;1.1386,-1.0284,0;2.8967,-3.8161,0;4.8014,-3.962,0;1.6399,-4.2621,0;-.3494,-4.4688,0;2.9176,-1.4006,0;2.1991,-.7051,0;2.9061,-.6936,0;2.1165,-5.6181,0;3.114,-5.6891,0;2.5798,-6.1523,0;1.2976,-5.8057,0;.3029,-5.9091,0;.8519,-6.3547,0;1.0909,-3.8164,0;.0963,-3.9198,0;.5419,-3.3708,0;-2.2763,-8.1697,0;-3.1894,-7.7619,0;-2.9368,-8.4223,0;-1.0528,-5.4306,0;-1.9659,-5.0227,0;-1.3054,-4.7701,0;.772,-9.1278,0;1.7667,-9.0245,0;1.321,-9.5735,0;2.3697,-6.4484,0;1.3751,-6.5517,0;-1.8685,-7.2567,0;-2.7815,-6.8488,0;-2.3737,-5.9358,0;
Duplicates	ChEBI185858_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185858_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185858_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185858_s0_t1.sdf