CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183524 (98338)

Formula C₃₀H₄₀O₇

MW 512.64

InChIKey OVZIMEDUADJHPN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 37

Number_Rings 8

Number_Bonds 84

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 16

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 1.21

logP 3.0136

PSA 102.29

MR 134.771

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -291.48216

PM7_Total_Energy_ev -6292.37408

PM7_Electronic_Energy_ev -70148.13675

PM7_Dipole_Debye 8.52536

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.282

PM7_LUMO_Energy_ev 0.749

PM7_COSMO_Area_square_ang 449.19

PM7_COSMO_Volue_cubic_ang 611.93

PM7_Electron_Affinity_ev -0.749

PM7_Ionization_Energy_ev 9.282

PM7_Energy_Gap_ev 10.031

PM7_Global_Hardness_ev 5.0155

PM7_Global_Softness_ev 0.19938191606021333

PM7_Chemical_Potential_ev -4.2665

PM7_Electronigativity_ev 4.2665

PM7_Back_Donation_Energy_ev -1.253875

PM7_Electrophilicity_ev 1.814676727145848

OPENEYE_Name (1~{S},2~{R},5~{S},8~{S},9~{S},12~{S},13~{R},14~{R},15~{R},16~{S},17~{R},19~{S},22~{S},23~{S},26~{S},27~{R})-12,16-dihydroxy-3,8,12,17,19,23-hexamethyl-6,18,25-trioxaoctacyclo[13.11.1.0^{1,17}.0^{2,14}.0^{4,13}.0^{5,9}.0^{19,27}.0^{22,26}]heptacos-3-ene-7,24-dione

SMILES C12=C(C3C(C1C(CCC4C2OC(=O)C4C)(C)O)C5C6C37C8C(CCC6(OC7(C5O)C)C)C(C(=O)O8)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@@]42[C@H]2OC(=O)[C@H]([C@@H]2CC[C@@]3(O[C@]4([C@H]1O)C)C)C)(C)O

InChI 1/C30H40O7/c1-11-14-7-9-27(4,34)20-16(21(14)35-25(11)32)13(3)19-17(20)18-22-28(5)10-8-15-12(2)26(33)36-24(15)30(19,22)29(6,37-28)23(18)31/h11-12,14-15,17-24,31,34H,7-10H2,1-6H3

InChI_3D 1S/C30H40O7/c1-11-14-7-9-27(4,34)20-16(21(14)35-25(11)32)13(3)19-17(20)18-22-28(5)10-8-15-12(2)26(33)36-24(15)30(19,22)29(6,37-28)23(18)31/h11-12,14-15,17-24,31,34H,7-10H2,1-6H3/t11-,12-,14-,15-,17-,18+,19-,20-,21-,22-,23-,24-,27-,28-,29-,30-/m0/s1

AuxInfo 1/0/N:26,27,25,30,28,29,6,5,8,7,12,13,2,14,15,1,16,17,11,9,10,18,20,19,3,4,24,22,23,21,36,31,32,37,33,34,35/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s5;s6;s1;s1;s2;s3;s4;s6s10s12;s5s13;s9s11;s16;s17;s15;s17;s11s18s19;s7s18;s20s21;s8s9;s2;s12;s13;s22;s23;s24;d3;d4;s3s10;s4s19;s22s23;s20;s24;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s36;s37;/rC:;-.309,-.9511,0;-2.0125,1.6117,0;-1.2035,-.8782,0;1.309,-.2993,0;.5,2.1906,0;2.21,-.7331,0;1.401,1.7568,0;1,0,0;-.6235,.7818,0;.5,-1.5388,0;-1.2594,2.2697,0;-.4504,-.2202,0;-.401,1.7568,0;.408,-.7331,0;1.309,-.9511,0;2.118,-1.5388,0;1.809,-2.4899,0;.1855,-1.7081,0;4.0363,-3.7602,0;.809,-2.4899,0;2.4325,-1.7081,0;3.3239,-3.0584,0;1.6235,.7818,0;-1.9734,-1.4918,0;-2.5423,3.46,0;-1.1835,.4599,0;1.4576,-1.4855,0;2.8836,-4.7521,0;3.2002,1.5411,0;-2.9874,1.8342,0;-2.1784,-.6557,0;-1.6195,.6922,0;-.8104,-1.7977,0;3.3687,-2.0594,0;4.9457,-4.1761,0;2.247,0,0;.9973,.0917,0;1.6208,.0917,0;.1883,2.5816,0;.8117,2.5816,0;2.3212,-.2457,0;2.71,-.7331,0;1.5122,2.2442,0;1.901,1.7568,0;.7831,.4505,0;-.136,.8931,0;.0955,-1.8327,0;-.9595,2.6697,0;-.1505,.1798,0;-.8607,1.5602,0;-.0517,-.9297,0;1.7135,-.6572,0;2.4896,-1.8734,0;1.5151,-2.8944,0;-.011,-2.1678,0;4.32,-3.3485,0;-2.1279,-1.0163,0;-1.8189,-1.9674,0;-2.4489,-1.6463,0;-2.8823,3.0934,0;-2.2022,3.8265,0;-2.9088,3.8,0;-1.5235,.0934,0;-1.55,.8,0;-.8434,.8265,0;1.3463,-1.973,0;1.5688,-.9981,0;.9701,-1.3743,0;3.3675,-4.8779,0;2.3997,-4.6264,0;2.7578,-5.2361,0;2.9832,1.9916,0;3.6507,1.7581,0;3.4171,1.0906,0;4.993,-4.6738,0;2.7414,.0745,0;

Duplicates ChEBI183524

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183524.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183524.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183524.sdf

Formula	C₃₀H₄₀O₇
MW	512.64
InChIKey	OVZIMEDUADJHPN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	37
Number_Rings	8
Number_Bonds	84
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	16
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	1.21
logP	3.0136
PSA	102.29
MR	134.771
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-291.48216
PM7_Total_Energy_ev	-6292.37408
PM7_Electronic_Energy_ev	-70148.13675
PM7_Dipole_Debye	8.52536
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.282
PM7_LUMO_Energy_ev	0.749
PM7_COSMO_Area_square_ang	449.19
PM7_COSMO_Volue_cubic_ang	611.93
PM7_Electron_Affinity_ev	-0.749
PM7_Ionization_Energy_ev	9.282
PM7_Energy_Gap_ev	10.031
PM7_Global_Hardness_ev	5.0155
PM7_Global_Softness_ev	0.19938191606021333
PM7_Chemical_Potential_ev	-4.2665
PM7_Electronigativity_ev	4.2665
PM7_Back_Donation_Energy_ev	-1.253875
PM7_Electrophilicity_ev	1.814676727145848
OPENEYE_Name	(1~{S},2~{R},5~{S},8~{S},9~{S},12~{S},13~{R},14~{R},15~{R},16~{S},17~{R},19~{S},22~{S},23~{S},26~{S},27~{R})-12,16-dihydroxy-3,8,12,17,19,23-hexamethyl-6,18,25-trioxaoctacyclo[13.11.1.0^{1,17}.0^{2,14}.0^{4,13}.0^{5,9}.0^{19,27}.0^{22,26}]heptacos-3-ene-7,24-dione
SMILES	C12=C(C3C(C1C(CCC4C2OC(=O)C4C)(C)O)C5C6C37C8C(CCC6(OC7(C5O)C)C)C(C(=O)O8)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@@]42[C@H]2OC(=O)[C@H]([C@@H]2CC[C@@]3(O[C@]4([C@H]1O)C)C)C)(C)O
InChI	1/C30H40O7/c1-11-14-7-9-27(4,34)20-16(21(14)35-25(11)32)13(3)19-17(20)18-22-28(5)10-8-15-12(2)26(33)36-24(15)30(19,22)29(6,37-28)23(18)31/h11-12,14-15,17-24,31,34H,7-10H2,1-6H3
InChI_3D	1S/C30H40O7/c1-11-14-7-9-27(4,34)20-16(21(14)35-25(11)32)13(3)19-17(20)18-22-28(5)10-8-15-12(2)26(33)36-24(15)30(19,22)29(6,37-28)23(18)31/h11-12,14-15,17-24,31,34H,7-10H2,1-6H3/t11-,12-,14-,15-,17-,18+,19-,20-,21-,22-,23-,24-,27-,28-,29-,30-/m0/s1
AuxInfo	1/0/N:26,27,25,30,28,29,6,5,8,7,12,13,2,14,15,1,16,17,11,9,10,18,20,19,3,4,24,22,23,21,36,31,32,37,33,34,35/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s5;s6;s1;s1;s2;s3;s4;s6s10s12;s5s13;s9s11;s16;s17;s15;s17;s11s18s19;s7s18;s20s21;s8s9;s2;s12;s13;s22;s23;s24;d3;d4;s3s10;s4s19;s22s23;s20;s24;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s36;s37;/rC:;-.309,-.9511,0;-2.0125,1.6117,0;-1.2035,-.8782,0;1.309,-.2993,0;.5,2.1906,0;2.21,-.7331,0;1.401,1.7568,0;1,0,0;-.6235,.7818,0;.5,-1.5388,0;-1.2594,2.2697,0;-.4504,-.2202,0;-.401,1.7568,0;.408,-.7331,0;1.309,-.9511,0;2.118,-1.5388,0;1.809,-2.4899,0;.1855,-1.7081,0;4.0363,-3.7602,0;.809,-2.4899,0;2.4325,-1.7081,0;3.3239,-3.0584,0;1.6235,.7818,0;-1.9734,-1.4918,0;-2.5423,3.46,0;-1.1835,.4599,0;1.4576,-1.4855,0;2.8836,-4.7521,0;3.2002,1.5411,0;-2.9874,1.8342,0;-2.1784,-.6557,0;-1.6195,.6922,0;-.8104,-1.7977,0;3.3687,-2.0594,0;4.9457,-4.1761,0;2.247,0,0;.9973,.0917,0;1.6208,.0917,0;.1883,2.5816,0;.8117,2.5816,0;2.3212,-.2457,0;2.71,-.7331,0;1.5122,2.2442,0;1.901,1.7568,0;.7831,.4505,0;-.136,.8931,0;.0955,-1.8327,0;-.9595,2.6697,0;-.1505,.1798,0;-.8607,1.5602,0;-.0517,-.9297,0;1.7135,-.6572,0;2.4896,-1.8734,0;1.5151,-2.8944,0;-.011,-2.1678,0;4.32,-3.3485,0;-2.1279,-1.0163,0;-1.8189,-1.9674,0;-2.4489,-1.6463,0;-2.8823,3.0934,0;-2.2022,3.8265,0;-2.9088,3.8,0;-1.5235,.0934,0;-1.55,.8,0;-.8434,.8265,0;1.3463,-1.973,0;1.5688,-.9981,0;.9701,-1.3743,0;3.3675,-4.8779,0;2.3997,-4.6264,0;2.7578,-5.2361,0;2.9832,1.9916,0;3.6507,1.7581,0;3.4171,1.0906,0;4.993,-4.6738,0;2.7414,.0745,0;
Duplicates	ChEBI183524
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183524.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183524.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183524.sdf