CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183586_s0_t0 (98389)

Formula C₃₀H₄₀O₇

MW 512.64

InChIKey BINIQAMAYCKIRZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 37

Number_Rings 6

Number_Bonds 82

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 11

ONatoms 7

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 1.55

logP 3.1921

PSA 117.97

MR 136.373

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -307.27501

PM7_Total_Energy_ev -6292.83782

PM7_Electronic_Energy_ev -70172.03214

PM7_Dipole_Debye 10.2852

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.505

PM7_LUMO_Energy_ev -0.645

PM7_COSMO_Area_square_ang 437.87

PM7_COSMO_Volue_cubic_ang 615.07

PM7_Electron_Affinity_ev 0.645

PM7_Ionization_Energy_ev 9.505

PM7_Energy_Gap_ev 8.86

PM7_Global_Hardness_ev 4.43

PM7_Global_Softness_ev 0.22573363431151242

PM7_Chemical_Potential_ev -5.075

PM7_Electronigativity_ev 5.075

PM7_Back_Donation_Energy_ev -1.1075

PM7_Electrophilicity_ev 2.9069554176072234

OPENEYE_Name (2~{R},3'~{R},4~{S},5~{S},7~{S},8~{S},9~{S},10~{R},13~{R},18~{S},20~{S})-10,20-dihydroxy-2,3',7,9,13,17,17-heptamethyl-spiro[pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-1(12)-ene-5,5'-tetrahydrofuran]-2',3,11,16-tetrone

SMILES C12=C(C(CC3C1(CCC(=O)C3(C)C)C)O)C4(C(=O)C5C(C4(C(C2=O)O)C)C(CC56CC(C(=O)O6)C)C)C

Canonical_SMILES C[C@@H]1C[C@@]2(OC1=O)C[C@@H]([C@H]1[C@@H]2C(=O)[C@@]2([C@@]1(C)[C@@H](O)C(=O)C1=C2[C@@H](O)C[C@H]2[C@@]1(C)CCC(=O)C2(C)C)C)C

InChI 1/C30H40O7/c1-13-11-30(12-14(2)25(36)37-30)21-18(13)28(6)24(35)22(33)20-19(29(28,7)23(21)34)15(31)10-16-26(3,4)17(32)8-9-27(16,20)5/h13-16,18,21,24,31,35H,8-12H2,1-7H3

InChI_3D 1S/C30H40O7/c1-13-11-30(12-14(2)25(36)37-30)21-18(13)28(6)24(35)22(33)20-19(29(28,7)23(21)34)15(31)10-16-26(3,4)17(32)8-9-27(16,20)5/h13-16,18,21,24,31,35H,8-12H2,1-7H3/t13-,14+,15-,16+,18-,21+,24-,27+,28+,29+,30-/m0/s1

AuxInfo 1/0/N:25,24,28,29,26,30,27,7,8,9,11,10,18,15,12,16,4,17,2,1,14,3,5,13,6,21,19,22,20,23,36,32,31,33,37,34,35/E:(3,4)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s4;s7;;;;s2s9;s3;s5;s6s10;s9;s14;s11s17;s1s8s16;s2s5;s4s16;s13s17s20;s10s11s14;s15;s18;s19;s20;s21;s21;s22;d3;d4;d5;d6;s6s23;s12;s13;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s36;s37;/rC:;-.5,-.866,0;1,0,0;-1.5,2.5981,0;-.309,-2.6831,0;-.5,-5.173,0;-.5,2.5981,0;0,1.7321,0;-2,0,0;1.118,-5.173,0;1.809,-4.2219,0;-1.5,-.866,0;1.5,-.866,0;.5,-3.2709,0;.309,-5.7608,0;-1.5,.866,0;1.309,-2.6831,0;2.118,-3.2709,0;-.5,.866,0;0,-1.7321,0;-2,1.7321,0;1,-1.7321,0;.809,-4.2219,0;-.862,-7.0613,0;2.618,-2.4049,0;-1,1.7321,0;.5,-.866,0;-3.3406,.6072,0;-2.766,2.3748,0;.4122,-2.5411,0;1.5,.866,0;-2,3.4641,0;-1.2601,-2.9921,0;-1.4511,-5.482,0;-.191,-4.2219,0;-1.3264,-1.8508,0;2.266,-.2232,0;-.5868,3.0905,0;-.0302,2.7691,0;.383,2.0534,0;.383,1.4107,0;-2.383,-.3214,0;-2.383,.3214,0;1.5748,-4.9696,0;1.368,-5.606,0;2.2981,-4.3259,0;1.7568,-4.7192,0;-1.9698,-1.037,0;1.883,-1.1874,0;.0955,-3.5648,0;.6436,-6.1324,0;-1.25,.433,0;1.7135,-2.977,0;2.5748,-3.4743,0;-1.2335,-6.7267,0;-.4904,-7.3959,0;-1.1965,-7.4329,0;3.051,-2.6549,0;2.185,-2.1549,0;2.868,-1.9719,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;.933,-1.116,0;.75,-.433,0;.067,-.616,0;-3.662,.9902,0;-3.7236,.2858,0;-3.0192,.2241,0;-3.0874,1.9918,0;-3.1491,2.6962,0;-2.4446,2.7579,0;.8167,-2.835,0;.0077,-2.2472,0;.1183,-2.9456,0;-1.7094,-2.1722,0;2.7359,-.3942,0;

Duplicates ChEBI183586_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183586_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183586_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183586_s0_t0.sdf

Formula	C₃₀H₄₀O₇
MW	512.64
InChIKey	BINIQAMAYCKIRZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	37
Number_Rings	6
Number_Bonds	82
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	11
ONatoms	7
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	1.55
logP	3.1921
PSA	117.97
MR	136.373
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-307.27501
PM7_Total_Energy_ev	-6292.83782
PM7_Electronic_Energy_ev	-70172.03214
PM7_Dipole_Debye	10.2852
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.505
PM7_LUMO_Energy_ev	-0.645
PM7_COSMO_Area_square_ang	437.87
PM7_COSMO_Volue_cubic_ang	615.07
PM7_Electron_Affinity_ev	0.645
PM7_Ionization_Energy_ev	9.505
PM7_Energy_Gap_ev	8.86
PM7_Global_Hardness_ev	4.43
PM7_Global_Softness_ev	0.22573363431151242
PM7_Chemical_Potential_ev	-5.075
PM7_Electronigativity_ev	5.075
PM7_Back_Donation_Energy_ev	-1.1075
PM7_Electrophilicity_ev	2.9069554176072234
OPENEYE_Name	(2~{R},3'~{R},4~{S},5~{S},7~{S},8~{S},9~{S},10~{R},13~{R},18~{S},20~{S})-10,20-dihydroxy-2,3',7,9,13,17,17-heptamethyl-spiro[pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-1(12)-ene-5,5'-tetrahydrofuran]-2',3,11,16-tetrone
SMILES	C12=C(C(CC3C1(CCC(=O)C3(C)C)C)O)C4(C(=O)C5C(C4(C(C2=O)O)C)C(CC56CC(C(=O)O6)C)C)C
Canonical_SMILES	C[C@@H]1C[C@@]2(OC1=O)C[C@@H]([C@H]1[C@@H]2C(=O)[C@@]2([C@@]1(C)[C@@H](O)C(=O)C1=C2[C@@H](O)C[C@H]2[C@@]1(C)CCC(=O)C2(C)C)C)C
InChI	1/C30H40O7/c1-13-11-30(12-14(2)25(36)37-30)21-18(13)28(6)24(35)22(33)20-19(29(28,7)23(21)34)15(31)10-16-26(3,4)17(32)8-9-27(16,20)5/h13-16,18,21,24,31,35H,8-12H2,1-7H3
InChI_3D	1S/C30H40O7/c1-13-11-30(12-14(2)25(36)37-30)21-18(13)28(6)24(35)22(33)20-19(29(28,7)23(21)34)15(31)10-16-26(3,4)17(32)8-9-27(16,20)5/h13-16,18,21,24,31,35H,8-12H2,1-7H3/t13-,14+,15-,16+,18-,21+,24-,27+,28+,29+,30-/m0/s1
AuxInfo	1/0/N:25,24,28,29,26,30,27,7,8,9,11,10,18,15,12,16,4,17,2,1,14,3,5,13,6,21,19,22,20,23,36,32,31,33,37,34,35/E:(3,4)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s4;s7;;;;s2s9;s3;s5;s6s10;s9;s14;s11s17;s1s8s16;s2s5;s4s16;s13s17s20;s10s11s14;s15;s18;s19;s20;s21;s21;s22;d3;d4;d5;d6;s6s23;s12;s13;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s36;s37;/rC:;-.5,-.866,0;1,0,0;-1.5,2.5981,0;-.309,-2.6831,0;-.5,-5.173,0;-.5,2.5981,0;0,1.7321,0;-2,0,0;1.118,-5.173,0;1.809,-4.2219,0;-1.5,-.866,0;1.5,-.866,0;.5,-3.2709,0;.309,-5.7608,0;-1.5,.866,0;1.309,-2.6831,0;2.118,-3.2709,0;-.5,.866,0;0,-1.7321,0;-2,1.7321,0;1,-1.7321,0;.809,-4.2219,0;-.862,-7.0613,0;2.618,-2.4049,0;-1,1.7321,0;.5,-.866,0;-3.3406,.6072,0;-2.766,2.3748,0;.4122,-2.5411,0;1.5,.866,0;-2,3.4641,0;-1.2601,-2.9921,0;-1.4511,-5.482,0;-.191,-4.2219,0;-1.3264,-1.8508,0;2.266,-.2232,0;-.5868,3.0905,0;-.0302,2.7691,0;.383,2.0534,0;.383,1.4107,0;-2.383,-.3214,0;-2.383,.3214,0;1.5748,-4.9696,0;1.368,-5.606,0;2.2981,-4.3259,0;1.7568,-4.7192,0;-1.9698,-1.037,0;1.883,-1.1874,0;.0955,-3.5648,0;.6436,-6.1324,0;-1.25,.433,0;1.7135,-2.977,0;2.5748,-3.4743,0;-1.2335,-6.7267,0;-.4904,-7.3959,0;-1.1965,-7.4329,0;3.051,-2.6549,0;2.185,-2.1549,0;2.868,-1.9719,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;.933,-1.116,0;.75,-.433,0;.067,-.616,0;-3.662,.9902,0;-3.7236,.2858,0;-3.0192,.2241,0;-3.0874,1.9918,0;-3.1491,2.6962,0;-2.4446,2.7579,0;.8167,-2.835,0;.0077,-2.2472,0;.1183,-2.9456,0;-1.7094,-2.1722,0;2.7359,-.3942,0;
Duplicates	ChEBI183586_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183586_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183586_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183586_s0_t0.sdf