CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2366 (564)

Formula C₃₀H₄₀O₆

MW 496.64

InChIKey PZHWYURJZAPXAN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 36

Number_Rings 7

Number_Bonds 82

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 14

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.4

logP 3.8024

PSA 93.06

MR 135.288

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -246.95329

PM7_Total_Energy_ev -5996.9406

PM7_Electronic_Energy_ev -65939.54523

PM7_Dipole_Debye 10.99923

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.909

PM7_LUMO_Energy_ev 1.071

PM7_COSMO_Area_square_ang 441.56

PM7_COSMO_Volue_cubic_ang 606.76

PM7_Electron_Affinity_ev -1.071

PM7_Ionization_Energy_ev 8.909

PM7_Energy_Gap_ev 9.98

PM7_Global_Hardness_ev 4.99

PM7_Global_Softness_ev 0.20040080160320642

PM7_Chemical_Potential_ev -3.919

PM7_Electronigativity_ev 3.919

PM7_Back_Donation_Energy_ev -1.2475

PM7_Electrophilicity_ev 1.5389339679358718

OPENEYE_Name (1~{R},2~{R},5~{S},8~{S},9~{S},12~{S},13~{R},14~{S},15~{S},16~{R},17~{S},20~{S},21~{S},24~{S})-12,17-dihydroxy-3,8,12,17,21,25-hexamethyl-6,23-dioxaheptacyclo[13.9.2.0^{1,16}.0^{2,14}.0^{4,13}.0^{5,9}.0^{20,24}]hexacosa-3,25-diene-7,22-dione

SMILES C1=C(C23C4C(=C5C(C4C1C2C(CCC6C3OC(=O)C6C)(C)O)C(CCC7C5OC(=O)C7C)(C)O)C)C

Canonical_SMILES C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@]([C@H]1C2=C(C)[C@H]2[C@@H]1[C@@H]1[C@@H]3[C@]2(C(=C1)C)[C@H]1OC(=O)[C@H]([C@@H]1CC[C@]3(C)O)C)(C)O

InChI 1/C30H40O6/c1-12-11-18-20-21(30(12)24(18)29(6,34)10-8-17-14(3)27(32)36-25(17)30)15(4)19-22(20)28(5,33)9-7-16-13(2)26(31)35-23(16)19/h11,13-14,16-18,20-25,33-34H,7-10H2,1-6H3

InChI_3D 1S/C30H40O6/c1-12-11-18-20-21(30(12)24(18)29(6,34)10-8-17-14(3)27(32)36-25(17)30)15(4)19-22(20)28(5,33)9-7-16-13(2)26(31)35-23(16)19/h11,13-14,16-18,20-25,33-34H,7-10H2,1-6H3/t13-,14-,16-,17-,18+,20-,21-,22-,23-,24-,25-,28-,29-,30+/m0/s1

AuxInfo 1/0/N:25,27,28,26,29,30,7,8,9,10,1,3,15,16,4,17,18,11,2,19,14,12,13,20,21,5,6,23,24,22,31,32,35,36,33,34/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;s7;s8;s1;s2;s2;s4;s5;s6;s7s13s15;s8s16;s11s12s14;s11;s18;s3s14s20s21;s9s12;s10s20;s3;s4;s15;s16;s23;s24;d5;d6;s5s13;s6s21;s23;s24;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s35;s36;/rC:;1.309,-.9511,0;-.309,-.9511,0;.5,-1.5388,0;.6282,1.5358,0;3.7728,1.4159,0;3.0012,.5273,0;3.547,-1.1525,0;3.475,-.3533,0;2.8559,-1.8753,0;2.118,-1.5388,0;2.118,-1.5388,0;1.2642,.0479,0;.809,-2.4899,0;1.6242,1.6254,0;4.1658,.4964,0;2.0172,.7059,0;3.4127,-.1615,0;1.809,-2.4899,0;1.309,-.9511,0;2.5543,.3514,0;.5,-1.5388,0;3.082,-1.2728,0;1.8599,-1.7856,0;-1.9734,-1.4918,0;-.4511,-1.2298,0;1.286,3.3424,0;5.6943,1.3486,0;4.8039,-1.5853,0;2.0948,-3.5198,0;-.0297,2.2888,0;4.2857,2.2744,0;.4057,.5608,0;2.7768,1.3263,0;3.1605,-3.021,0;.2215,-2.4005,0;-.2939,.4045,0;2.9787,1.0268,0;3.4831,.6603,0;4.0151,-.9768,0;3.8224,-1.5698,0;3.8516,-.0243,0;3.8795,-.6472,0;3.2851,-2.1317,0;2.7014,-2.3508,0;2.118,-1.0388,0;2.2073,-1.0469,0;1.7239,-.1486,0;.5151,-2.8944,0;2.102,1.7728,0;4.4536,.0876,0;1.5298,.8171,0;2.9954,-.437,0;1.5151,-2.0854,0;.8135,-1.0182,0;2.5094,-.1466,0;-2.1279,-1.0163,0;-1.8189,-1.9674,0;-2.4489,-1.6463,0;-.6056,-1.7054,0;-.9266,-1.0753,0;-.2965,-.7543,0;1.7766,3.439,0;.7954,3.2458,0;1.1894,3.833,0;5.9377,.9119,0;5.4508,1.7853,0;6.131,1.5921,0;4.8932,-1.0933,0;4.7146,-2.0772,0;5.2958,-1.6746,0;1.5993,-3.5869,0;2.5903,-3.4527,0;2.1619,-4.0153,0;3.6043,-3.2514,0;-.1647,-2.083,0;

Duplicates ChEBI2366

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2366.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2366.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2366.sdf

Formula	C₃₀H₄₀O₆
MW	496.64
InChIKey	PZHWYURJZAPXAN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	36
Number_Rings	7
Number_Bonds	82
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	14
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.4
logP	3.8024
PSA	93.06
MR	135.288
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-246.95329
PM7_Total_Energy_ev	-5996.9406
PM7_Electronic_Energy_ev	-65939.54523
PM7_Dipole_Debye	10.99923
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.909
PM7_LUMO_Energy_ev	1.071
PM7_COSMO_Area_square_ang	441.56
PM7_COSMO_Volue_cubic_ang	606.76
PM7_Electron_Affinity_ev	-1.071
PM7_Ionization_Energy_ev	8.909
PM7_Energy_Gap_ev	9.98
PM7_Global_Hardness_ev	4.99
PM7_Global_Softness_ev	0.20040080160320642
PM7_Chemical_Potential_ev	-3.919
PM7_Electronigativity_ev	3.919
PM7_Back_Donation_Energy_ev	-1.2475
PM7_Electrophilicity_ev	1.5389339679358718
OPENEYE_Name	(1~{R},2~{R},5~{S},8~{S},9~{S},12~{S},13~{R},14~{S},15~{S},16~{R},17~{S},20~{S},21~{S},24~{S})-12,17-dihydroxy-3,8,12,17,21,25-hexamethyl-6,23-dioxaheptacyclo[13.9.2.0^{1,16}.0^{2,14}.0^{4,13}.0^{5,9}.0^{20,24}]hexacosa-3,25-diene-7,22-dione
SMILES	C1=C(C23C4C(=C5C(C4C1C2C(CCC6C3OC(=O)C6C)(C)O)C(CCC7C5OC(=O)C7C)(C)O)C)C
Canonical_SMILES	C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@]([C@H]1C2=C(C)[C@H]2[C@@H]1[C@@H]1[C@@H]3[C@]2(C(=C1)C)[C@H]1OC(=O)[C@H]([C@@H]1CC[C@]3(C)O)C)(C)O
InChI	1/C30H40O6/c1-12-11-18-20-21(30(12)24(18)29(6,34)10-8-17-14(3)27(32)36-25(17)30)15(4)19-22(20)28(5,33)9-7-16-13(2)26(31)35-23(16)19/h11,13-14,16-18,20-25,33-34H,7-10H2,1-6H3
InChI_3D	1S/C30H40O6/c1-12-11-18-20-21(30(12)24(18)29(6,34)10-8-17-14(3)27(32)36-25(17)30)15(4)19-22(20)28(5,33)9-7-16-13(2)26(31)35-23(16)19/h11,13-14,16-18,20-25,33-34H,7-10H2,1-6H3/t13-,14-,16-,17-,18+,20-,21-,22-,23-,24-,25-,28-,29-,30+/m0/s1
AuxInfo	1/0/N:25,27,28,26,29,30,7,8,9,10,1,3,15,16,4,17,18,11,2,19,14,12,13,20,21,5,6,23,24,22,31,32,35,36,33,34/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;s7;s8;s1;s2;s2;s4;s5;s6;s7s13s15;s8s16;s11s12s14;s11;s18;s3s14s20s21;s9s12;s10s20;s3;s4;s15;s16;s23;s24;d5;d6;s5s13;s6s21;s23;s24;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s35;s36;/rC:;1.309,-.9511,0;-.309,-.9511,0;.5,-1.5388,0;.6282,1.5358,0;3.7728,1.4159,0;3.0012,.5273,0;3.547,-1.1525,0;3.475,-.3533,0;2.8559,-1.8753,0;2.118,-1.5388,0;2.118,-1.5388,0;1.2642,.0479,0;.809,-2.4899,0;1.6242,1.6254,0;4.1658,.4964,0;2.0172,.7059,0;3.4127,-.1615,0;1.809,-2.4899,0;1.309,-.9511,0;2.5543,.3514,0;.5,-1.5388,0;3.082,-1.2728,0;1.8599,-1.7856,0;-1.9734,-1.4918,0;-.4511,-1.2298,0;1.286,3.3424,0;5.6943,1.3486,0;4.8039,-1.5853,0;2.0948,-3.5198,0;-.0297,2.2888,0;4.2857,2.2744,0;.4057,.5608,0;2.7768,1.3263,0;3.1605,-3.021,0;.2215,-2.4005,0;-.2939,.4045,0;2.9787,1.0268,0;3.4831,.6603,0;4.0151,-.9768,0;3.8224,-1.5698,0;3.8516,-.0243,0;3.8795,-.6472,0;3.2851,-2.1317,0;2.7014,-2.3508,0;2.118,-1.0388,0;2.2073,-1.0469,0;1.7239,-.1486,0;.5151,-2.8944,0;2.102,1.7728,0;4.4536,.0876,0;1.5298,.8171,0;2.9954,-.437,0;1.5151,-2.0854,0;.8135,-1.0182,0;2.5094,-.1466,0;-2.1279,-1.0163,0;-1.8189,-1.9674,0;-2.4489,-1.6463,0;-.6056,-1.7054,0;-.9266,-1.0753,0;-.2965,-.7543,0;1.7766,3.439,0;.7954,3.2458,0;1.1894,3.833,0;5.9377,.9119,0;5.4508,1.7853,0;6.131,1.5921,0;4.8932,-1.0933,0;4.7146,-2.0772,0;5.2958,-1.6746,0;1.5993,-3.5869,0;2.5903,-3.4527,0;2.1619,-4.0153,0;3.6043,-3.2514,0;-.1647,-2.083,0;
Duplicates	ChEBI2366
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2366.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2366.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2366.sdf