CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34173 (10731)

Formula C₂₁H₂₄O₄

MW 340.42

InChIKey RBULKOMEEZXUGR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 53

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 4

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.54

logP 3.159

PSA 60.44

MR 92.708

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.42796

PM7_Total_Energy_ev -4083.98371

PM7_Electronic_Energy_ev -34263.35729

PM7_Dipole_Debye 1.16643

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.978

PM7_LUMO_Energy_ev -0.819

PM7_COSMO_Area_square_ang 325.65

PM7_COSMO_Volue_cubic_ang 408.45

PM7_Electron_Affinity_ev 0.819

PM7_Ionization_Energy_ev 9.978

PM7_Energy_Gap_ev 9.159

PM7_Global_Hardness_ev 4.5795

PM7_Global_Softness_ev 0.21836445026749646

PM7_Chemical_Potential_ev -5.3985

PM7_Electronigativity_ev 5.3985

PM7_Back_Donation_Energy_ev -1.144875

PM7_Electrophilicity_ev 3.1819851785129383

OPENEYE_Name (1~{S},2~{S},4~{S},9~{S},12~{S},13~{R})-9,13-dimethyl-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-7,17-diene-6,11,16-trione

SMILES C1=C2CCC3C(C2(CCC1=O)C)C(=O)CC4(C3CC5C4=CC(=O)O5)C

Canonical_SMILES O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2C(=O)C[C@]2([C@H]1C[C@H]1C2=CC(=O)O1)C)C

InChI 1/C21H24O4/c1-20-6-5-12(22)7-11(20)3-4-13-14-8-17-15(9-18(24)25-17)21(14,2)10-16(23)19(13)20/h7,9,13-14,17,19H,3-6,8,10H2,1-2H3

InChI_3D 1S/C21H24O4/c1-20-6-5-12(22)7-11(20)3-4-13-14-8-17-15(9-18(24)25-17)21(14,2)10-16(23)19(13)20/h7,9,13-14,17,19H,3-6,8,10H2,1-2H3/t13-,14-,17-,19+,20-,21-/m0/s1

AuxInfo 1/0/N:20,21,8,11,9,12,1,13,2,10,3,5,16,17,4,7,14,6,15,18,19,22,24,23,25/rA:49cCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;s3;s5;s7;s8;s9;;s4s13;s7;s11s15;s13s16;s3s12s15;s4s10s17;s18;s19;d5;d6;d7;s6s14;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;/rC:.8679,-.4977,0;5.8993,3.6533,0;1.7371,0,0;5.3053,2.836,0;;6.8602,3.3411,0;2.5967,2.5197,0;2.6038,-.4989,0;0,1.0111,0;3.4743,3.0237,0;3.4748,.0023,0;.8679,1.5136,0;5.311,1.1991,0;5.899,2.0186,0;2.6012,1.5124,0;3.4759,1.0071,0;4.3477,1.5085,0;1.7358,1.0056,0;4.3442,2.5202,0;.8686,.5076,0;4.5252,4.2608,0;-.8653,-.5013,0;7.6693,3.9288,0;1.7301,3.0188,0;6.86,2.3306,0;.8677,-.9977,0;5.7448,4.1288,0;2.925,-.8821,0;2.2826,-.882,0;-.4924,.9241,0;-.1714,1.4808,0;3.1536,3.4073,0;3.7963,3.4062,0;3.9673,.0885,0;3.6452,-.4678,0;.547,1.897,0;1.1907,1.8955,0;5.7453,.9513,0;5.1096,.7415,0;6.194,1.6149,0;2.6027,1.0124,0;3.4764,1.5071,0;4.4004,1.0113,0;1.1176,.074,0;.435,.2586,0;.6196,.9412,0;4.0279,4.3125,0;4.5769,4.7581,0;5.0225,4.2091,0;

Duplicates ChEBI34173

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34173.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34173.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34173.sdf

Formula	C₂₁H₂₄O₄
MW	340.42
InChIKey	RBULKOMEEZXUGR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	53
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	4
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.54
logP	3.159
PSA	60.44
MR	92.708
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.42796
PM7_Total_Energy_ev	-4083.98371
PM7_Electronic_Energy_ev	-34263.35729
PM7_Dipole_Debye	1.16643
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.978
PM7_LUMO_Energy_ev	-0.819
PM7_COSMO_Area_square_ang	325.65
PM7_COSMO_Volue_cubic_ang	408.45
PM7_Electron_Affinity_ev	0.819
PM7_Ionization_Energy_ev	9.978
PM7_Energy_Gap_ev	9.159
PM7_Global_Hardness_ev	4.5795
PM7_Global_Softness_ev	0.21836445026749646
PM7_Chemical_Potential_ev	-5.3985
PM7_Electronigativity_ev	5.3985
PM7_Back_Donation_Energy_ev	-1.144875
PM7_Electrophilicity_ev	3.1819851785129383
OPENEYE_Name	(1~{S},2~{S},4~{S},9~{S},12~{S},13~{R})-9,13-dimethyl-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-7,17-diene-6,11,16-trione
SMILES	C1=C2CCC3C(C2(CCC1=O)C)C(=O)CC4(C3CC5C4=CC(=O)O5)C
Canonical_SMILES	O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2C(=O)C[C@]2([C@H]1C[C@H]1C2=CC(=O)O1)C)C
InChI	1/C21H24O4/c1-20-6-5-12(22)7-11(20)3-4-13-14-8-17-15(9-18(24)25-17)21(14,2)10-16(23)19(13)20/h7,9,13-14,17,19H,3-6,8,10H2,1-2H3
InChI_3D	1S/C21H24O4/c1-20-6-5-12(22)7-11(20)3-4-13-14-8-17-15(9-18(24)25-17)21(14,2)10-16(23)19(13)20/h7,9,13-14,17,19H,3-6,8,10H2,1-2H3/t13-,14-,17-,19+,20-,21-/m0/s1
AuxInfo	1/0/N:20,21,8,11,9,12,1,13,2,10,3,5,16,17,4,7,14,6,15,18,19,22,24,23,25/rA:49cCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;s3;s5;s7;s8;s9;;s4s13;s7;s11s15;s13s16;s3s12s15;s4s10s17;s18;s19;d5;d6;d7;s6s14;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;/rC:.8679,-.4977,0;5.8993,3.6533,0;1.7371,0,0;5.3053,2.836,0;;6.8602,3.3411,0;2.5967,2.5197,0;2.6038,-.4989,0;0,1.0111,0;3.4743,3.0237,0;3.4748,.0023,0;.8679,1.5136,0;5.311,1.1991,0;5.899,2.0186,0;2.6012,1.5124,0;3.4759,1.0071,0;4.3477,1.5085,0;1.7358,1.0056,0;4.3442,2.5202,0;.8686,.5076,0;4.5252,4.2608,0;-.8653,-.5013,0;7.6693,3.9288,0;1.7301,3.0188,0;6.86,2.3306,0;.8677,-.9977,0;5.7448,4.1288,0;2.925,-.8821,0;2.2826,-.882,0;-.4924,.9241,0;-.1714,1.4808,0;3.1536,3.4073,0;3.7963,3.4062,0;3.9673,.0885,0;3.6452,-.4678,0;.547,1.897,0;1.1907,1.8955,0;5.7453,.9513,0;5.1096,.7415,0;6.194,1.6149,0;2.6027,1.0124,0;3.4764,1.5071,0;4.4004,1.0113,0;1.1176,.074,0;.435,.2586,0;.6196,.9412,0;4.0279,4.3125,0;4.5769,4.7581,0;5.0225,4.2091,0;
Duplicates	ChEBI34173
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34173.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34173.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34173.sdf