CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI49320 (14226)

Formula C₂₄H₃₄O₄

MW 386.53

InChIKey LSWBQIAZNGURQV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.16

logP 4.6075

PSA 52.6

MR 108.564

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -197.37184

PM7_Total_Energy_ev -4589.51973

PM7_Electronic_Energy_ev -44262.41645

PM7_Dipole_Debye 3.15055

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.819

PM7_LUMO_Energy_ev -0.065

PM7_COSMO_Area_square_ang 369.37

PM7_COSMO_Volue_cubic_ang 487.94

PM7_Electron_Affinity_ev 0.065

PM7_Ionization_Energy_ev 9.819

PM7_Energy_Gap_ev 9.754

PM7_Global_Hardness_ev 4.877

PM7_Global_Softness_ev 0.2050440844781628

PM7_Chemical_Potential_ev -4.942

PM7_Electronigativity_ev 4.942

PM7_Back_Donation_Energy_ev -1.21925

PM7_Electrophilicity_ev 2.5039331556284603

OPENEYE_Name (1~{R},2~{S},4~{R},8~{S},9~{S},12~{S},13~{R})-8-acetyl-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-17-en-16-one

SMILES C1=C2CCC3C(C2(CCC1=O)C)CCC4(C3CC5C4(OC(O5)(C)C)C(=O)C)C

Canonical_SMILES O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@@H]1[C@]2(OC(O1)(C)C)C(=O)C)C)C

InChI 1/C24H34O4/c1-14(25)24-20(27-21(2,3)28-24)13-19-17-7-6-15-12-16(26)8-10-22(15,4)18(17)9-11-23(19,24)5/h12,17-20H,6-11,13H2,1-5H3

InChI_3D 1S/C24H34O4/c1-14(25)24-20(27-21(2,3)28-24)13-19-17-7-6-15-12-16(26)8-10-22(15,4)18(17)9-11-23(19,24)5/h12,17-20H,6-11,13H2,1-5H3/t17-,18+,19+,20-,22+,23+,24-/m1/s1

AuxInfo 1/0/N:20,23,24,21,22,5,7,6,9,8,10,1,11,4,2,3,12,13,14,15,19,16,18,17,26,25,27,28/E:(2,3)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;s3;s5;s6;;s9;;s7;s9s12;s11s12;s11;s2s8s13;s4s15;s10s14s17;;s4;s16;s18;s19;s19;d3;d4;s15s19;s17s19;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:.8679,-.4977,0;1.7371,0,0;;4.2744,4.2502,0;2.6038,-.4989,0;0,1.0111,0;3.4748,.0023,0;.8679,1.5136,0;2.5967,2.5197,0;3.4743,3.0237,0;5.311,1.1991,0;3.4759,1.0071,0;2.6012,1.5124,0;4.3477,1.5085,0;5.899,2.0186,0;1.7358,1.0056,0;5.3053,2.836,0;4.3442,2.5202,0;6.8602,3.3411,0;4.6797,5.1643,0;.8686,.5076,0;4.4476,3.5148,0;7.0682,4.3192,0;8.6006,3.1579,0;-.8653,-.5013,0;3.2801,4.1441,0;6.86,2.3306,0;5.8993,3.6533,0;.8677,-.9977,0;2.925,-.8821,0;2.2826,-.882,0;-.4924,.9241,0;-.1714,1.4808,0;3.9673,.0885,0;3.6452,-.4678,0;.547,1.897,0;1.1907,1.8955,0;2.1045,2.4318,0;2.4257,2.9896,0;3.1536,3.4073,0;3.7963,3.4062,0;5.7453,.9513,0;5.1096,.7415,0;3.0427,.7574,0;3.0337,1.7633,0;3.9145,1.7581,0;6.194,1.6149,0;5.1368,4.9617,0;4.2227,5.367,0;4.8824,5.6214,0;1.1176,.074,0;.435,.2586,0;.6196,.9412,0;3.9503,3.5665,0;4.9449,3.4631,0;4.4993,4.0122,0;6.5791,4.4232,0;7.5572,4.2152,0;7.1722,4.8083,0;8.6529,3.6552,0;8.5483,2.6607,0;9.0978,3.1056,0;

Duplicates ChEBI49320

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49320.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49320.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49320.sdf

Formula	C₂₄H₃₄O₄
MW	386.53
InChIKey	LSWBQIAZNGURQV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.16
logP	4.6075
PSA	52.6
MR	108.564
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-197.37184
PM7_Total_Energy_ev	-4589.51973
PM7_Electronic_Energy_ev	-44262.41645
PM7_Dipole_Debye	3.15055
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.819
PM7_LUMO_Energy_ev	-0.065
PM7_COSMO_Area_square_ang	369.37
PM7_COSMO_Volue_cubic_ang	487.94
PM7_Electron_Affinity_ev	0.065
PM7_Ionization_Energy_ev	9.819
PM7_Energy_Gap_ev	9.754
PM7_Global_Hardness_ev	4.877
PM7_Global_Softness_ev	0.2050440844781628
PM7_Chemical_Potential_ev	-4.942
PM7_Electronigativity_ev	4.942
PM7_Back_Donation_Energy_ev	-1.21925
PM7_Electrophilicity_ev	2.5039331556284603
OPENEYE_Name	(1~{R},2~{S},4~{R},8~{S},9~{S},12~{S},13~{R})-8-acetyl-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-17-en-16-one
SMILES	C1=C2CCC3C(C2(CCC1=O)C)CCC4(C3CC5C4(OC(O5)(C)C)C(=O)C)C
Canonical_SMILES	O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@@H]1[C@]2(OC(O1)(C)C)C(=O)C)C)C
InChI	1/C24H34O4/c1-14(25)24-20(27-21(2,3)28-24)13-19-17-7-6-15-12-16(26)8-10-22(15,4)18(17)9-11-23(19,24)5/h12,17-20H,6-11,13H2,1-5H3
InChI_3D	1S/C24H34O4/c1-14(25)24-20(27-21(2,3)28-24)13-19-17-7-6-15-12-16(26)8-10-22(15,4)18(17)9-11-23(19,24)5/h12,17-20H,6-11,13H2,1-5H3/t17-,18+,19+,20-,22+,23+,24-/m1/s1
AuxInfo	1/0/N:20,23,24,21,22,5,7,6,9,8,10,1,11,4,2,3,12,13,14,15,19,16,18,17,26,25,27,28/E:(2,3)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;s3;s5;s6;;s9;;s7;s9s12;s11s12;s11;s2s8s13;s4s15;s10s14s17;;s4;s16;s18;s19;s19;d3;d4;s15s19;s17s19;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:.8679,-.4977,0;1.7371,0,0;;4.2744,4.2502,0;2.6038,-.4989,0;0,1.0111,0;3.4748,.0023,0;.8679,1.5136,0;2.5967,2.5197,0;3.4743,3.0237,0;5.311,1.1991,0;3.4759,1.0071,0;2.6012,1.5124,0;4.3477,1.5085,0;5.899,2.0186,0;1.7358,1.0056,0;5.3053,2.836,0;4.3442,2.5202,0;6.8602,3.3411,0;4.6797,5.1643,0;.8686,.5076,0;4.4476,3.5148,0;7.0682,4.3192,0;8.6006,3.1579,0;-.8653,-.5013,0;3.2801,4.1441,0;6.86,2.3306,0;5.8993,3.6533,0;.8677,-.9977,0;2.925,-.8821,0;2.2826,-.882,0;-.4924,.9241,0;-.1714,1.4808,0;3.9673,.0885,0;3.6452,-.4678,0;.547,1.897,0;1.1907,1.8955,0;2.1045,2.4318,0;2.4257,2.9896,0;3.1536,3.4073,0;3.7963,3.4062,0;5.7453,.9513,0;5.1096,.7415,0;3.0427,.7574,0;3.0337,1.7633,0;3.9145,1.7581,0;6.194,1.6149,0;5.1368,4.9617,0;4.2227,5.367,0;4.8824,5.6214,0;1.1176,.074,0;.435,.2586,0;.6196,.9412,0;3.9503,3.5665,0;4.9449,3.4631,0;4.4993,4.0122,0;6.5791,4.4232,0;7.5572,4.2152,0;7.1722,4.8083,0;8.6529,3.6552,0;8.5483,2.6607,0;9.0978,3.1056,0;
Duplicates	ChEBI49320
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49320.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49320.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49320.sdf