CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185839_t1 (100427)

Formula C₂₀H₂₈O₃

MW 316.44

InChIKey IRXGLYVUBDKTMU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 3

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.2

logP 3.7584

PSA 51.21

MR 91.778

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.72395

PM7_Total_Energy_ev -3720.41815

PM7_Electronic_Energy_ev -32457.6694

PM7_Dipole_Debye 6.89

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.207

PM7_LUMO_Energy_ev -0.457

PM7_COSMO_Area_square_ang 317.48

PM7_COSMO_Volue_cubic_ang 415.19

PM7_Electron_Affinity_ev 0.457

PM7_Ionization_Energy_ev 9.207

PM7_Energy_Gap_ev 8.75

PM7_Global_Hardness_ev 4.375

PM7_Global_Softness_ev 0.22857142857142856

PM7_Chemical_Potential_ev -4.832

PM7_Electronigativity_ev 4.832

PM7_Back_Donation_Energy_ev -1.09375

PM7_Electrophilicity_ev 2.668368457142857

OPENEYE_Name (1~{S},3~{R},4~{S},7~{R},8~{S})-12-isopropyl-1,4-dimethyl-5,6-dioxo-tricyclo[9.3.0.0^{3,7}]tetradec-11-ene-8-carbaldehyde

SMILES C1C(C2C(=O)C(=O)C(C2CC3(C(=C(CC3)C(C)C)C1)C)C)C=O

Canonical_SMILES O=C[C@H]1CCC2=C(CC[C@]2(C[C@H]2[C@H]1C(=O)C(=O)[C@H]2C)C)C(C)C

InChI 1/C20H28O3/c1-11(2)14-7-8-20(4)9-15-12(3)18(22)19(23)17(15)13(10-21)5-6-16(14)20/h10-13,15,17H,5-9H2,1-4H3

InChI_3D 1S/C20H28O3/c1-11(2)14-7-8-20(4)9-15-12(3)18(22)19(23)17(15)13(10-21)5-6-16(14)20/h10-13,15,17H,5-9H2,1-4H3/t12-,13+,15+,17-,20-/m0/s1

AuxInfo 1/0/N:18,19,16,17,1,7,8,9,10,6,20,14,2,4,13,3,11,12,5,15,22,23,21/E:(1,2)/rA:51cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d3;;s2;s1s3;s4;s8;;s2s5;s5;s10s11;s12s13;s3s9s10;s14;s15;;;s4s18s19;d5;d6;d12;s1;s1;s2;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;/rC:;-.7071,.7071,0;1.7071,.7071,0;2.6582,.3981,0;-1.5981,2.1611,0;-1.5821,-.8084,0;1,0,0;3.2459,1.2071,0;2.6582,2.0161,0;1,2.4142,0;-.7071,1.7071,0;-1.4417,3.1488,0;0,2.4142,0;-.454,3.3052,0;1.7071,1.7071,0;-.9069,4.9956,0;.7832,1.3244,0;4.15,-.9572,0;3.508,-2.2173,0;3.1989,-1.2663,0;-2.4891,1.7071,0;-1.0821,-1.6745,0;-2.1488,3.8559,0;.1294,-.483,0;-.433,-.25,0;-1.1901,.8365,0;-2.0821,-.8084,0;1.433,-.25,0;.8706,-.483,0;3.6175,1.5417,0;3.6175,.8725,0;2.4548,2.4729,0;3.0912,2.2661,0;.8706,2.8972,0;1.433,2.6642,0;-.2452,1.5158,0;-.4938,2.4924,0;.0128,3.4844,0;-1.3899,4.8662,0;-.424,5.125,0;-1.0363,5.4786,0;.9746,.8625,0;.5919,1.7864,0;.3213,1.1331,0;3.9955,-.4817,0;4.3045,-1.4328,0;4.6255,-.8027,0;3.9835,-2.0628,0;3.0324,-2.3718,0;3.6625,-2.6928,0;2.7234,-1.4208,0;

Duplicates ChEBI185839_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185839_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185839_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185839_t1.sdf

Formula	C₂₀H₂₈O₃
MW	316.44
InChIKey	IRXGLYVUBDKTMU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	3
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.2
logP	3.7584
PSA	51.21
MR	91.778
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.72395
PM7_Total_Energy_ev	-3720.41815
PM7_Electronic_Energy_ev	-32457.6694
PM7_Dipole_Debye	6.89
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.207
PM7_LUMO_Energy_ev	-0.457
PM7_COSMO_Area_square_ang	317.48
PM7_COSMO_Volue_cubic_ang	415.19
PM7_Electron_Affinity_ev	0.457
PM7_Ionization_Energy_ev	9.207
PM7_Energy_Gap_ev	8.75
PM7_Global_Hardness_ev	4.375
PM7_Global_Softness_ev	0.22857142857142856
PM7_Chemical_Potential_ev	-4.832
PM7_Electronigativity_ev	4.832
PM7_Back_Donation_Energy_ev	-1.09375
PM7_Electrophilicity_ev	2.668368457142857
OPENEYE_Name	(1~{S},3~{R},4~{S},7~{R},8~{S})-12-isopropyl-1,4-dimethyl-5,6-dioxo-tricyclo[9.3.0.0^{3,7}]tetradec-11-ene-8-carbaldehyde
SMILES	C1C(C2C(=O)C(=O)C(C2CC3(C(=C(CC3)C(C)C)C1)C)C)C=O
Canonical_SMILES	O=C[C@H]1CCC2=C(CC[C@]2(C[C@H]2[C@H]1C(=O)C(=O)[C@H]2C)C)C(C)C
InChI	1/C20H28O3/c1-11(2)14-7-8-20(4)9-15-12(3)18(22)19(23)17(15)13(10-21)5-6-16(14)20/h10-13,15,17H,5-9H2,1-4H3
InChI_3D	1S/C20H28O3/c1-11(2)14-7-8-20(4)9-15-12(3)18(22)19(23)17(15)13(10-21)5-6-16(14)20/h10-13,15,17H,5-9H2,1-4H3/t12-,13+,15+,17-,20-/m0/s1
AuxInfo	1/0/N:18,19,16,17,1,7,8,9,10,6,20,14,2,4,13,3,11,12,5,15,22,23,21/E:(1,2)/rA:51cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d3;;s2;s1s3;s4;s8;;s2s5;s5;s10s11;s12s13;s3s9s10;s14;s15;;;s4s18s19;d5;d6;d12;s1;s1;s2;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;/rC:;-.7071,.7071,0;1.7071,.7071,0;2.6582,.3981,0;-1.5981,2.1611,0;-1.5821,-.8084,0;1,0,0;3.2459,1.2071,0;2.6582,2.0161,0;1,2.4142,0;-.7071,1.7071,0;-1.4417,3.1488,0;0,2.4142,0;-.454,3.3052,0;1.7071,1.7071,0;-.9069,4.9956,0;.7832,1.3244,0;4.15,-.9572,0;3.508,-2.2173,0;3.1989,-1.2663,0;-2.4891,1.7071,0;-1.0821,-1.6745,0;-2.1488,3.8559,0;.1294,-.483,0;-.433,-.25,0;-1.1901,.8365,0;-2.0821,-.8084,0;1.433,-.25,0;.8706,-.483,0;3.6175,1.5417,0;3.6175,.8725,0;2.4548,2.4729,0;3.0912,2.2661,0;.8706,2.8972,0;1.433,2.6642,0;-.2452,1.5158,0;-.4938,2.4924,0;.0128,3.4844,0;-1.3899,4.8662,0;-.424,5.125,0;-1.0363,5.4786,0;.9746,.8625,0;.5919,1.7864,0;.3213,1.1331,0;3.9955,-.4817,0;4.3045,-1.4328,0;4.6255,-.8027,0;3.9835,-2.0628,0;3.0324,-2.3718,0;3.6625,-2.6928,0;2.7234,-1.4208,0;
Duplicates	ChEBI185839_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185839_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185839_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185839_t1.sdf