CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187864 (102260)

Formula C₃₀H₄₀O₆

MW 496.64

InChIKey XDKZYFZYOVAAKJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 36

Number_Rings 8

Number_Bonds 83

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 15

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.35

logP 4.0428

PSA 82.06

MR 133.609

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -256.73767

PM7_Total_Energy_ev -5997.39525

PM7_Electronic_Energy_ev -66362.09948

PM7_Dipole_Debye 8.29758

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.132

PM7_LUMO_Energy_ev 0.894

PM7_COSMO_Area_square_ang 444.75

PM7_COSMO_Volue_cubic_ang 601.48

PM7_Electron_Affinity_ev -0.894

PM7_Ionization_Energy_ev 9.132

PM7_Energy_Gap_ev 10.026

PM7_Global_Hardness_ev 5.013

PM7_Global_Softness_ev 0.19948134849391583

PM7_Chemical_Potential_ev -4.119

PM7_Electronigativity_ev 4.119

PM7_Back_Donation_Energy_ev -1.25325

PM7_Electrophilicity_ev 1.6922163375224417

OPENEYE_Name (1~{S},2~{R},5~{S},8~{S},9~{S},12~{S},13~{R},14~{S},15~{R},17~{S},19~{S},22~{S},23~{S},26~{S},27~{R})-12-hydroxy-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)C5CC6(C37C5C(O6)(CCC8C7OC(=O)C8C)C)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(C1)C)C)C)(C)O

InChI 1/C30H40O6/c1-12-15-7-9-27(4,33)21-18(22(15)34-25(12)31)14(3)20-19(21)17-11-29(6)30(20)23(17)28(5,36-29)10-8-16-13(2)26(32)35-24(16)30/h12-13,15-17,19-24,33H,7-11H2,1-6H3

InChI_3D 1S/C30H40O6/c1-12-15-7-9-27(4,33)21-18(22(15)34-25(12)31)14(3)20-19(21)17-11-29(6)30(20)23(17)28(5,36-29)10-8-16-13(2)26(32)35-24(16)30/h12-13,15-17,19-24,33H,7-11H2,1-6H3/t12-,13-,15-,16-,17+,19-,20-,21-,22-,23-,24-,27-,28-,29-,30-/m0/s1

AuxInfo 1/0/N:26,27,25,30,28,29,6,5,8,7,9,13,14,2,15,16,17,1,18,12,10,11,19,20,3,4,24,22,23,21,31,32,36,33,34,35/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s5;s6;;s1;s1;s2;s3;s4;s6s11s13;s5s14;s9;s10s12s17;s17;s16;s12s19s20;s7s19;s9s21;s8s10;s2;s13;s14;s22;s23;s24;d3;d4;s3s11;s4s20;s22s23;s24;s5;s5;s6;s6;s7;s7;s8;s8;s9;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;/rC:;-.309,-.9511,0;-2.0125,1.6117,0;5.2272,3.071,0;4.3263,.6552,0;.5,2.1906,0;3.4678,.1423,0;1.401,1.7568,0;3.0316,-1.1321,0;1,0,0;-.6235,.7818,0;.5,-1.5388,0;-1.2594,2.2697,0;5.3615,2.08,0;-.401,1.7568,0;4.4605,1.6461,0;2.118,-1.5388,0;1.309,-.9511,0;2.2226,1.4447,0;3.7694,2.3689,0;2.3271,.4502,0;2.5316,.4937,0;3.1361,-.1376,0;1.6235,.7818,0;-1.2601,-1.2601,0;-2.5423,3.46,0;7.0616,2.4949,0;.8198,.8575,0;4.7348,.5742,0;3.2002,1.5411,0;-2.9874,1.8342,0;5.95,3.762,0;-1.6195,.6922,0;4.2433,3.2495,0;1.8624,-.2495,0;2.247,0,0;4.8242,.7,0;4.4808,.1797,0;.1883,2.5816,0;.8117,2.5816,0;3.8133,-.2191,0;3.1924,-.275,0;1.5122,2.2442,0;1.901,1.7568,0;3.5304,-1.0972,0;3.1525,-1.6173,0;.7061,-.4045,0;-.82,.3221,0;.0955,-1.8327,0;-.9595,2.6697,0;5.5301,1.6093,0;-.0101,1.445,0;3.985,1.4916,0;1.6425,-1.6933,0;.8335,-.7965,0;2.5571,1.8163,0;3.494,2.7862,0;-1.4146,-.7845,0;-1.1056,-1.7356,0;-1.7356,-1.4146,0;-2.8823,3.0934,0;-2.2022,3.8265,0;-2.9088,3.8,0;6.943,2.9807,0;7.1801,2.0092,0;7.5473,2.6135,0;.7159,.3684,0;.3307,.9615,0;.9238,1.3466,0;4.9382,.1174,0;5.1916,.7776,0;4.5314,1.031,0;2.9832,1.9916,0;3.6507,1.7581,0;3.4171,1.0906,0;2.0643,-.4654,0;

Duplicates ChEBI187864

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187864.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187864.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187864.sdf

Formula	C₃₀H₄₀O₆
MW	496.64
InChIKey	XDKZYFZYOVAAKJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	36
Number_Rings	8
Number_Bonds	83
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	15
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.35
logP	4.0428
PSA	82.06
MR	133.609
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-256.73767
PM7_Total_Energy_ev	-5997.39525
PM7_Electronic_Energy_ev	-66362.09948
PM7_Dipole_Debye	8.29758
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.132
PM7_LUMO_Energy_ev	0.894
PM7_COSMO_Area_square_ang	444.75
PM7_COSMO_Volue_cubic_ang	601.48
PM7_Electron_Affinity_ev	-0.894
PM7_Ionization_Energy_ev	9.132
PM7_Energy_Gap_ev	10.026
PM7_Global_Hardness_ev	5.013
PM7_Global_Softness_ev	0.19948134849391583
PM7_Chemical_Potential_ev	-4.119
PM7_Electronigativity_ev	4.119
PM7_Back_Donation_Energy_ev	-1.25325
PM7_Electrophilicity_ev	1.6922163375224417
OPENEYE_Name	(1~{S},2~{R},5~{S},8~{S},9~{S},12~{S},13~{R},14~{S},15~{R},17~{S},19~{S},22~{S},23~{S},26~{S},27~{R})-12-hydroxy-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)C5CC6(C37C5C(O6)(CCC8C7OC(=O)C8C)C)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(C1)C)C)C)(C)O
InChI	1/C30H40O6/c1-12-15-7-9-27(4,33)21-18(22(15)34-25(12)31)14(3)20-19(21)17-11-29(6)30(20)23(17)28(5,36-29)10-8-16-13(2)26(32)35-24(16)30/h12-13,15-17,19-24,33H,7-11H2,1-6H3
InChI_3D	1S/C30H40O6/c1-12-15-7-9-27(4,33)21-18(22(15)34-25(12)31)14(3)20-19(21)17-11-29(6)30(20)23(17)28(5,36-29)10-8-16-13(2)26(32)35-24(16)30/h12-13,15-17,19-24,33H,7-11H2,1-6H3/t12-,13-,15-,16-,17+,19-,20-,21-,22-,23-,24-,27-,28-,29-,30-/m0/s1
AuxInfo	1/0/N:26,27,25,30,28,29,6,5,8,7,9,13,14,2,15,16,17,1,18,12,10,11,19,20,3,4,24,22,23,21,31,32,36,33,34,35/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s5;s6;;s1;s1;s2;s3;s4;s6s11s13;s5s14;s9;s10s12s17;s17;s16;s12s19s20;s7s19;s9s21;s8s10;s2;s13;s14;s22;s23;s24;d3;d4;s3s11;s4s20;s22s23;s24;s5;s5;s6;s6;s7;s7;s8;s8;s9;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;/rC:;-.309,-.9511,0;-2.0125,1.6117,0;5.2272,3.071,0;4.3263,.6552,0;.5,2.1906,0;3.4678,.1423,0;1.401,1.7568,0;3.0316,-1.1321,0;1,0,0;-.6235,.7818,0;.5,-1.5388,0;-1.2594,2.2697,0;5.3615,2.08,0;-.401,1.7568,0;4.4605,1.6461,0;2.118,-1.5388,0;1.309,-.9511,0;2.2226,1.4447,0;3.7694,2.3689,0;2.3271,.4502,0;2.5316,.4937,0;3.1361,-.1376,0;1.6235,.7818,0;-1.2601,-1.2601,0;-2.5423,3.46,0;7.0616,2.4949,0;.8198,.8575,0;4.7348,.5742,0;3.2002,1.5411,0;-2.9874,1.8342,0;5.95,3.762,0;-1.6195,.6922,0;4.2433,3.2495,0;1.8624,-.2495,0;2.247,0,0;4.8242,.7,0;4.4808,.1797,0;.1883,2.5816,0;.8117,2.5816,0;3.8133,-.2191,0;3.1924,-.275,0;1.5122,2.2442,0;1.901,1.7568,0;3.5304,-1.0972,0;3.1525,-1.6173,0;.7061,-.4045,0;-.82,.3221,0;.0955,-1.8327,0;-.9595,2.6697,0;5.5301,1.6093,0;-.0101,1.445,0;3.985,1.4916,0;1.6425,-1.6933,0;.8335,-.7965,0;2.5571,1.8163,0;3.494,2.7862,0;-1.4146,-.7845,0;-1.1056,-1.7356,0;-1.7356,-1.4146,0;-2.8823,3.0934,0;-2.2022,3.8265,0;-2.9088,3.8,0;6.943,2.9807,0;7.1801,2.0092,0;7.5473,2.6135,0;.7159,.3684,0;.3307,.9615,0;.9238,1.3466,0;4.9382,.1174,0;5.1916,.7776,0;4.5314,1.031,0;2.9832,1.9916,0;3.6507,1.7581,0;3.4171,1.0906,0;2.0643,-.4654,0;
Duplicates	ChEBI187864
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187864.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187864.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187864.sdf