CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183586_s0_t1 (98390)

Formula C₃₀H₄₀O₇

MW 512.64

InChIKey GRCLBKWRGNDCIG-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 1

Unbranched_Chain 1

Chiral_Centers 12

ONatoms 7

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 1.83

logP 3.3361

PSA 114.81

MR 135.885

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -298.84616

PM7_Total_Energy_ev -6292.55939

PM7_Electronic_Energy_ev -71744.62856

PM7_Dipole_Debye 8.4045

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.521

PM7_LUMO_Energy_ev -0.02

PM7_COSMO_Area_square_ang 421.29

PM7_COSMO_Volue_cubic_ang 607.03

PM7_Electron_Affinity_ev 0.02

PM7_Ionization_Energy_ev 9.521

PM7_Energy_Gap_ev 9.501

PM7_Global_Hardness_ev 4.7505

PM7_Global_Softness_ev 0.2105041574571098

PM7_Chemical_Potential_ev -4.7705

PM7_Electronigativity_ev 4.7705

PM7_Back_Donation_Energy_ev -1.187625

PM7_Electrophilicity_ev 2.3952921008314916

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

SMILES C12C(C(CC3C1(CCC(=O)C3(C)C)C)O)C4(C(=O)C5C(C4(C(=O)C2=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(=O)C(=O)[C@@H]1[C@H]2[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/h13-16,18-21,31H,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/h13-16,18-21,31H,8-12H2,1-7H3/t13-,14+,15-,16+,18-,19+,20-,21+,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:s1;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;d13;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;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;/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;3.7167,-3.9827,0;1.25,.866,0;1.75,-1.7321,0;-3.3406,.6072,0;-2.766,2.3748,0;2.7404,-1.915,0;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;2.5,-.866,0;-.5,0,0;0,-.866,0;-.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;.0955,-3.5648,0;.6436,-6.1324,0;-1.25,1.299,0;1.309,-3.1831,0;2.368,-2.8379,0;-1.2335,-6.7267,0;-.4904,-7.3959,0;-1.1965,-7.4329,0;3.9201,-3.5259,0;3.5134,-4.4395,0;4.1735,-4.1861,0;1.25,.366,0;1.25,1.366,0;1.75,.866,0;1.75,-1.2321,0;1.75,-2.2321,0;2.25,-1.7321,0;-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;2.7927,-1.4177,0;2.6881,-2.4122,0;3.2377,-1.9672,0;-1.7094,-2.1722,0;

Duplicates ChEBI183586_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183586_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183586_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183586_s0_t1.sdf

Formula	C₃₀H₄₀O₇
MW	512.64
InChIKey	GRCLBKWRGNDCIG-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	1
Unbranched_Chain	1
Chiral_Centers	12
ONatoms	7
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	1.83
logP	3.3361
PSA	114.81
MR	135.885
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-298.84616
PM7_Total_Energy_ev	-6292.55939
PM7_Electronic_Energy_ev	-71744.62856
PM7_Dipole_Debye	8.4045
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.521
PM7_LUMO_Energy_ev	-0.02
PM7_COSMO_Area_square_ang	421.29
PM7_COSMO_Volue_cubic_ang	607.03
PM7_Electron_Affinity_ev	0.02
PM7_Ionization_Energy_ev	9.521
PM7_Energy_Gap_ev	9.501
PM7_Global_Hardness_ev	4.7505
PM7_Global_Softness_ev	0.2105041574571098
PM7_Chemical_Potential_ev	-4.7705
PM7_Electronigativity_ev	4.7705
PM7_Back_Donation_Energy_ev	-1.187625
PM7_Electrophilicity_ev	2.3952921008314916
OPENEYE_Name	(1~{R},2~{S},3'~{R},4~{S},5~{S},7~{S},8~{S},9~{S},12~{R},13~{R},18~{S},20~{S})-20-hydroxy-2,3',7,9,13,17,17-heptamethyl-spiro[pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-5,5'-tetrahydrofuran]-2',3,10,11,16-pentone
SMILES	C12C(C(CC3C1(CCC(=O)C3(C)C)C)O)C4(C(=O)C5C(C4(C(=O)C2=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(=O)C(=O)[C@@H]1[C@H]2[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/h13-16,18-21,31H,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/h13-16,18-21,31H,8-12H2,1-7H3/t13-,14+,15-,16+,18-,19+,20-,21+,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:s1;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;d13;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;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;/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;3.7167,-3.9827,0;1.25,.866,0;1.75,-1.7321,0;-3.3406,.6072,0;-2.766,2.3748,0;2.7404,-1.915,0;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;2.5,-.866,0;-.5,0,0;0,-.866,0;-.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;.0955,-3.5648,0;.6436,-6.1324,0;-1.25,1.299,0;1.309,-3.1831,0;2.368,-2.8379,0;-1.2335,-6.7267,0;-.4904,-7.3959,0;-1.1965,-7.4329,0;3.9201,-3.5259,0;3.5134,-4.4395,0;4.1735,-4.1861,0;1.25,.366,0;1.25,1.366,0;1.75,.866,0;1.75,-1.2321,0;1.75,-2.2321,0;2.25,-1.7321,0;-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;2.7927,-1.4177,0;2.6881,-2.4122,0;3.2377,-1.9672,0;-1.7094,-2.1722,0;
Duplicates	ChEBI183586_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183586_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183586_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183586_s0_t1.sdf