CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3707 (1461)

Formula C₂₁H₂₈O₅

MW 360.45

InChIKey SHCRDCOTRILILT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 55

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.26

logP 3.5452

PSA 69.67

MR 99.921

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -177.93756

PM7_Total_Energy_ev -4433.14866

PM7_Electronic_Energy_ev -35025.20715

PM7_Dipole_Debye 2.66103

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.689

PM7_LUMO_Energy_ev -0.415

PM7_COSMO_Area_square_ang 404.78

PM7_COSMO_Volue_cubic_ang 473.46

PM7_Electron_Affinity_ev 0.415

PM7_Ionization_Energy_ev 9.689

PM7_Energy_Gap_ev 9.274

PM7_Global_Hardness_ev 4.637

PM7_Global_Softness_ev 0.21565667457407806

PM7_Chemical_Potential_ev -5.052

PM7_Electronigativity_ev 5.052

PM7_Back_Donation_Energy_ev -1.15925

PM7_Electrophilicity_ev 2.7520707353892604

OPENEYE_Name [(1~{S})-3-[(~{Z})-but-2-enyl]-2-methyl-4-oxo-cyclopent-2-en-1-yl] (1~{R},3~{R})-3-[(~{E})-3-methoxy-2-methyl-3-oxo-prop-1-enyl]-2,2-dimethyl-cyclopropanecarboxylate

SMILES C1(=C(C(CC1=O)OC(=O)C2C(C2(C)C)C=C(C(=O)OC)C)C)CC=CC

Canonical_SMILES C/C=CCC1=C(C)[C@H](CC1=O)OC(=O)[C@@H]1[C@H](C1(C)C)/C=C(/C(=O)OC)C

InChI 1/C21H28O5/c1-7-8-9-14-13(3)17(11-16(14)22)26-20(24)18-15(21(18,4)5)10-12(2)19(23)25-6/h7-8,10,15,17-18H,9,11H2,1-6H3

InChI_3D 1S/C21H28O5/c1-7-8-9-14-13(3)17(11-16(14)22)26-20(24)18-15(21(18,4)5)10-12(2)19(23)25-6/h7-8,10,15,17-18H,9,11H2,1-6H3/b8-7-,12-10+/t15-,17+,18+/m1/s1

AuxInfo 1/0/N:16,17,15,18,19,20,5,6,21,4,10,7,2,1,12,3,11,13,8,9,14,22,23,24,25,26/E:(4,5)/rA:54cCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;w5;w4;s7;;s3;s2s10;s4;s9s12;s12s13;s2;s5;s7;s14;s14;;s1s6;d3;d8;d9;s8s20;s9s11;s4;s5;s6;s10;s10;s11;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;/rC:;-.3065,.9519,0;1.0014,0,0;-2.3916,5.249,0;-2.1721,-1.5106,0;-1.1777,-1.6165,0;-3.0631,5.99,0;-2.7572,6.942,0;.1369,3.236,0;1.3131,.9519,0;.5007,1.5426,0;-1.4141,5.4601,0;-1.0369,4.534,0;-.4215,5.3246,0;-1.2577,1.2606,0;-2.761,-2.3189,0;-4.0406,5.7789,0;.1139,6.9907,0;.4627,4.8574,0;-1.4738,8.1052,0;-.5889,-.8082,0;1.5883,-.8097,0;-3.4288,7.683,0;1.1146,3.446,0;-1.7798,7.1531,0;-.17,2.2843,0;-2.5446,4.773,0;-2.3749,-1.0536,0;-.975,-2.0735,0;1.5635,1.3847,0;1.7695,.7478,0;.8349,1.9145,0;-1.4334,5.9597,0;-1.4602,4.268,0;-1.412,.785,0;-1.1034,1.7361,0;-1.7333,1.4149,0;-2.3568,-2.6133,0;-3.1651,-2.0244,0;-3.0554,-2.723,0;-4.1462,6.2676,0;-3.9351,5.2902,0;-4.5293,5.6733,0;-.3621,7.1437,0;.5899,6.8377,0;.2669,7.4667,0;.6963,5.2994,0;.229,4.4153,0;.9047,4.6237,0;-.9978,7.9522,0;-1.9499,8.2581,0;-1.3209,8.5812,0;-.1847,-1.1027,0;-.993,-.5138,0;

Duplicates ChEBI3707

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3707.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3707.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3707.sdf

Formula	C₂₁H₂₈O₅
MW	360.45
InChIKey	SHCRDCOTRILILT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	55
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.26
logP	3.5452
PSA	69.67
MR	99.921
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-177.93756
PM7_Total_Energy_ev	-4433.14866
PM7_Electronic_Energy_ev	-35025.20715
PM7_Dipole_Debye	2.66103
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.689
PM7_LUMO_Energy_ev	-0.415
PM7_COSMO_Area_square_ang	404.78
PM7_COSMO_Volue_cubic_ang	473.46
PM7_Electron_Affinity_ev	0.415
PM7_Ionization_Energy_ev	9.689
PM7_Energy_Gap_ev	9.274
PM7_Global_Hardness_ev	4.637
PM7_Global_Softness_ev	0.21565667457407806
PM7_Chemical_Potential_ev	-5.052
PM7_Electronigativity_ev	5.052
PM7_Back_Donation_Energy_ev	-1.15925
PM7_Electrophilicity_ev	2.7520707353892604
OPENEYE_Name	[(1~{S})-3-[(~{Z})-but-2-enyl]-2-methyl-4-oxo-cyclopent-2-en-1-yl] (1~{R},3~{R})-3-[(~{E})-3-methoxy-2-methyl-3-oxo-prop-1-enyl]-2,2-dimethyl-cyclopropanecarboxylate
SMILES	C1(=C(C(CC1=O)OC(=O)C2C(C2(C)C)C=C(C(=O)OC)C)C)CC=CC
Canonical_SMILES	C/C=CCC1=C(C)[C@H](CC1=O)OC(=O)[C@@H]1[C@H](C1(C)C)/C=C(/C(=O)OC)C
InChI	1/C21H28O5/c1-7-8-9-14-13(3)17(11-16(14)22)26-20(24)18-15(21(18,4)5)10-12(2)19(23)25-6/h7-8,10,15,17-18H,9,11H2,1-6H3
InChI_3D	1S/C21H28O5/c1-7-8-9-14-13(3)17(11-16(14)22)26-20(24)18-15(21(18,4)5)10-12(2)19(23)25-6/h7-8,10,15,17-18H,9,11H2,1-6H3/b8-7-,12-10+/t15-,17+,18+/m1/s1
AuxInfo	1/0/N:16,17,15,18,19,20,5,6,21,4,10,7,2,1,12,3,11,13,8,9,14,22,23,24,25,26/E:(4,5)/rA:54cCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;w5;w4;s7;;s3;s2s10;s4;s9s12;s12s13;s2;s5;s7;s14;s14;;s1s6;d3;d8;d9;s8s20;s9s11;s4;s5;s6;s10;s10;s11;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;/rC:;-.3065,.9519,0;1.0014,0,0;-2.3916,5.249,0;-2.1721,-1.5106,0;-1.1777,-1.6165,0;-3.0631,5.99,0;-2.7572,6.942,0;.1369,3.236,0;1.3131,.9519,0;.5007,1.5426,0;-1.4141,5.4601,0;-1.0369,4.534,0;-.4215,5.3246,0;-1.2577,1.2606,0;-2.761,-2.3189,0;-4.0406,5.7789,0;.1139,6.9907,0;.4627,4.8574,0;-1.4738,8.1052,0;-.5889,-.8082,0;1.5883,-.8097,0;-3.4288,7.683,0;1.1146,3.446,0;-1.7798,7.1531,0;-.17,2.2843,0;-2.5446,4.773,0;-2.3749,-1.0536,0;-.975,-2.0735,0;1.5635,1.3847,0;1.7695,.7478,0;.8349,1.9145,0;-1.4334,5.9597,0;-1.4602,4.268,0;-1.412,.785,0;-1.1034,1.7361,0;-1.7333,1.4149,0;-2.3568,-2.6133,0;-3.1651,-2.0244,0;-3.0554,-2.723,0;-4.1462,6.2676,0;-3.9351,5.2902,0;-4.5293,5.6733,0;-.3621,7.1437,0;.5899,6.8377,0;.2669,7.4667,0;.6963,5.2994,0;.229,4.4153,0;.9047,4.6237,0;-.9978,7.9522,0;-1.9499,8.2581,0;-1.3209,8.5812,0;-.1847,-1.1027,0;-.993,-.5138,0;
Duplicates	ChEBI3707
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3707.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3707.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3707.sdf