CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183596 (98399)

Formula C₃₀H₄₄O₄

MW 468.68

InChIKey SSHDNSCEQSPWIM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 83

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 10

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.9

logP 5.8633

PSA 63.6

MR 134.253

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -197.20209

PM7_Total_Energy_ev -5461.11208

PM7_Electronic_Energy_ev -60272.82018

PM7_Dipole_Debye 8.33589

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.537

PM7_LUMO_Energy_ev -0.044

PM7_COSMO_Area_square_ang 428.05

PM7_COSMO_Volue_cubic_ang 593.96

PM7_Electron_Affinity_ev 0.044

PM7_Ionization_Energy_ev 9.537

PM7_Energy_Gap_ev 9.493

PM7_Global_Hardness_ev 4.7465

PM7_Global_Softness_ev 0.21068155482987463

PM7_Chemical_Potential_ev -4.7905

PM7_Electronigativity_ev 4.7905

PM7_Back_Donation_Energy_ev -1.186625

PM7_Electrophilicity_ev 2.417453939745075

OPENEYE_Name (1~{R},2~{R},5~{S},6~{R},9~{R},11~{S},14~{S},15~{R},19~{S},21~{R})-11-hydroxy-2,5,6,10,10,14,21-heptamethyl-23-oxahexacyclo[19.2.1.0^{2,19}.0^{5,18}.0^{6,15}.0^{9,14}]tetracos-17-ene-16,22-dione

SMILES C1=C2C3CC4(C(=O)OC(C4)C3(CCC2(C5(CCC6C(C5C1=O)(CCC(C6(C)C)O)C)C)C)C)C

Canonical_SMILES O=C1C=C2[C@@H]3C[C@]4(C)C[C@H]([C@]3(C)CC[C@]2([C@]2([C@H]1[C@@]1(C)CC[C@@H](C([C@@H]1CC2)(C)C)O)C)C)OC4=O

InChI 1/C30H44O4/c1-25(2)20-8-11-30(7)23(28(20,5)10-9-21(25)32)19(31)14-17-18-15-26(3)16-22(34-24(26)33)27(18,4)12-13-29(17,30)6/h14,18,20-23,32H,8-13,15-16H2,1-7H3

InChI_3D 1S/C30H44O4/c1-25(2)20-8-11-30(7)23(28(20,5)10-9-21(25)32)19(31)14-17-18-15-26(3)16-22(34-24(26)33)27(18,4)12-13-29(17,30)6/h14,18,20-23,32H,8-13,15-16H2,1-7H3/t18-,20-,21-,22+,23+,26+,27+,28-,29+,30+/m0/s1

AuxInfo 1/0/N:29,30,25,26,27,24,28,5,6,9,8,10,7,1,11,12,2,13,3,15,17,16,14,4,23,19,20,21,18,22,31,34,32,33/E:(1,2)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s5;s6;s7;;;s2s11;s3;s5;s12;s6;s2s7;s4s11s12;s10s13s16;s9s14s15;s8s14s18;s15s17;s18;s19;s20;s21;s22;s23;s23;d3;d4;s4s16;s17;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s34;/rC:;1,0,0;7.5403,-5.9673,0;3.8171,.923,0;6.22,-5.4605,0;6.5267,-8.6079,0;4.0862,-3.1266,0;5.8133,-4.547,0;6.1199,-7.6943,0;3.6795,-2.2131,0;2,1.7321,0;2.2782,.423,0;1.5,.866,0;6.6267,-6.3741,0;5.3064,-5.8673,0;2.866,-.386,0;6.9334,-9.5214,0;4.493,-4.0402,0;2.866,1.2321,0;3.2728,-1.2995,0;5.7132,-6.7808,0;5.4065,-3.6334,0;7.3401,-10.435,0;2.8943,-4.752,0;3.5778,2.8308,0;4.8715,-.5877,0;4.1145,-7.4926,0;7.0052,-2.9216,0;7.7469,-11.3485,0;8.9388,-9.7232,0;7.6448,-4.9728,0;4.6261,1.5108,0;3.8171,-.077,0;6.0198,-9.9282,0;-.25,.433,0;6.4234,-5.9173,0;6.6768,-5.2572,0;6.9834,-8.4045,0;6.0699,-8.8113,0;4.543,-2.9233,0;3.6295,-3.33,0;5.3565,-4.7503,0;6.27,-4.3436,0;6.5767,-7.491,0;5.6631,-7.8977,0;3.2227,-2.4164,0;4.1363,-2.0097,0;1.567,1.9821,0;2.25,2.1651,0;1.9067,.0885,0;1.9067,.7576,0;1.067,1.116,0;6.8301,-6.8308,0;5.1031,-5.4105,0;2.433,-.636,0;7.3902,-9.3181,0;3.0976,-5.2087,0;2.6909,-4.2952,0;2.4375,-4.9553,0;3.121,3.0341,0;3.7812,3.2875,0;4.0346,2.6274,0;4.6681,-.131,0;5.0748,-1.0445,0;5.3282,-.3844,0;4.3178,-7.9494,0;3.9111,-7.0358,0;3.6577,-7.696,0;7.2086,-3.3784,0;6.8019,-2.4649,0;7.462,-2.7183,0;7.2901,-11.5519,0;8.2036,-11.1452,0;7.9502,-11.8053,0;8.7355,-9.2664,0;9.1422,-10.18,0;9.3956,-9.5198,0;5.9676,-10.4254,0;

Duplicates ChEBI183596

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183596.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183596.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183596.sdf

Formula	C₃₀H₄₄O₄
MW	468.68
InChIKey	SSHDNSCEQSPWIM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	83
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	10
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.9
logP	5.8633
PSA	63.6
MR	134.253
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-197.20209
PM7_Total_Energy_ev	-5461.11208
PM7_Electronic_Energy_ev	-60272.82018
PM7_Dipole_Debye	8.33589
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.537
PM7_LUMO_Energy_ev	-0.044
PM7_COSMO_Area_square_ang	428.05
PM7_COSMO_Volue_cubic_ang	593.96
PM7_Electron_Affinity_ev	0.044
PM7_Ionization_Energy_ev	9.537
PM7_Energy_Gap_ev	9.493
PM7_Global_Hardness_ev	4.7465
PM7_Global_Softness_ev	0.21068155482987463
PM7_Chemical_Potential_ev	-4.7905
PM7_Electronigativity_ev	4.7905
PM7_Back_Donation_Energy_ev	-1.186625
PM7_Electrophilicity_ev	2.417453939745075
OPENEYE_Name	(1~{R},2~{R},5~{S},6~{R},9~{R},11~{S},14~{S},15~{R},19~{S},21~{R})-11-hydroxy-2,5,6,10,10,14,21-heptamethyl-23-oxahexacyclo[19.2.1.0^{2,19}.0^{5,18}.0^{6,15}.0^{9,14}]tetracos-17-ene-16,22-dione
SMILES	C1=C2C3CC4(C(=O)OC(C4)C3(CCC2(C5(CCC6C(C5C1=O)(CCC(C6(C)C)O)C)C)C)C)C
Canonical_SMILES	O=C1C=C2[C@@H]3C[C@]4(C)C[C@H]([C@]3(C)CC[C@]2([C@]2([C@H]1[C@@]1(C)CC[C@@H](C([C@@H]1CC2)(C)C)O)C)C)OC4=O
InChI	1/C30H44O4/c1-25(2)20-8-11-30(7)23(28(20,5)10-9-21(25)32)19(31)14-17-18-15-26(3)16-22(34-24(26)33)27(18,4)12-13-29(17,30)6/h14,18,20-23,32H,8-13,15-16H2,1-7H3
InChI_3D	1S/C30H44O4/c1-25(2)20-8-11-30(7)23(28(20,5)10-9-21(25)32)19(31)14-17-18-15-26(3)16-22(34-24(26)33)27(18,4)12-13-29(17,30)6/h14,18,20-23,32H,8-13,15-16H2,1-7H3/t18-,20-,21-,22+,23+,26+,27+,28-,29+,30+/m0/s1
AuxInfo	1/0/N:29,30,25,26,27,24,28,5,6,9,8,10,7,1,11,12,2,13,3,15,17,16,14,4,23,19,20,21,18,22,31,34,32,33/E:(1,2)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s5;s6;s7;;;s2s11;s3;s5;s12;s6;s2s7;s4s11s12;s10s13s16;s9s14s15;s8s14s18;s15s17;s18;s19;s20;s21;s22;s23;s23;d3;d4;s4s16;s17;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s34;/rC:;1,0,0;7.5403,-5.9673,0;3.8171,.923,0;6.22,-5.4605,0;6.5267,-8.6079,0;4.0862,-3.1266,0;5.8133,-4.547,0;6.1199,-7.6943,0;3.6795,-2.2131,0;2,1.7321,0;2.2782,.423,0;1.5,.866,0;6.6267,-6.3741,0;5.3064,-5.8673,0;2.866,-.386,0;6.9334,-9.5214,0;4.493,-4.0402,0;2.866,1.2321,0;3.2728,-1.2995,0;5.7132,-6.7808,0;5.4065,-3.6334,0;7.3401,-10.435,0;2.8943,-4.752,0;3.5778,2.8308,0;4.8715,-.5877,0;4.1145,-7.4926,0;7.0052,-2.9216,0;7.7469,-11.3485,0;8.9388,-9.7232,0;7.6448,-4.9728,0;4.6261,1.5108,0;3.8171,-.077,0;6.0198,-9.9282,0;-.25,.433,0;6.4234,-5.9173,0;6.6768,-5.2572,0;6.9834,-8.4045,0;6.0699,-8.8113,0;4.543,-2.9233,0;3.6295,-3.33,0;5.3565,-4.7503,0;6.27,-4.3436,0;6.5767,-7.491,0;5.6631,-7.8977,0;3.2227,-2.4164,0;4.1363,-2.0097,0;1.567,1.9821,0;2.25,2.1651,0;1.9067,.0885,0;1.9067,.7576,0;1.067,1.116,0;6.8301,-6.8308,0;5.1031,-5.4105,0;2.433,-.636,0;7.3902,-9.3181,0;3.0976,-5.2087,0;2.6909,-4.2952,0;2.4375,-4.9553,0;3.121,3.0341,0;3.7812,3.2875,0;4.0346,2.6274,0;4.6681,-.131,0;5.0748,-1.0445,0;5.3282,-.3844,0;4.3178,-7.9494,0;3.9111,-7.0358,0;3.6577,-7.696,0;7.2086,-3.3784,0;6.8019,-2.4649,0;7.462,-2.7183,0;7.2901,-11.5519,0;8.2036,-11.1452,0;7.9502,-11.8053,0;8.7355,-9.2664,0;9.1422,-10.18,0;9.3956,-9.5198,0;5.9676,-10.4254,0;
Duplicates	ChEBI183596
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183596.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183596.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183596.sdf