CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185512 (100136)

Formula C₁₇H₁₈O₃

MW 270.33

InChIKey JLCDLBNIBBAWCH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

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 2.15

logP 2.6828

PSA 51.21

MR 77.23

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.64021

PM7_Total_Energy_ev -3216.65358

PM7_Electronic_Energy_ev -22141.89823

PM7_Dipole_Debye 1.75284

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.548

PM7_LUMO_Energy_ev -1.612

PM7_COSMO_Area_square_ang 308.13

PM7_COSMO_Volue_cubic_ang 341.42

PM7_Electron_Affinity_ev 1.612

PM7_Ionization_Energy_ev 9.548

PM7_Energy_Gap_ev 7.936

PM7_Global_Hardness_ev 3.968

PM7_Global_Softness_ev 0.25201612903225806

PM7_Chemical_Potential_ev -5.58

PM7_Electronigativity_ev 5.58

PM7_Back_Donation_Energy_ev -0.992

PM7_Electrophilicity_ev 3.9234375

OPENEYE_Name 2,2,4-trimethyl-5-(3-phenylpropanoyl)cyclopent-4-ene-1,3-dione

SMILES c1ccc(cc1)CCC(=O)C2=C(C(=O)C(C2=O)(C)C)C

Canonical_SMILES O=C(C1=C(C)C(=O)C(C1=O)(C)C)CCc1ccccc1

InChI 1/C17H18O3/c1-11-14(16(20)17(2,3)15(11)19)13(18)10-9-12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3

InChI_3D 1S/C17H18O3/c1-11-14(16(20)17(2,3)15(11)19)13(18)10-9-12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3

AuxInfo 1/0/N:13,14,15,1,2,3,4,5,16,17,8,6,11,7,10,9,12,20,19,18/E:(2,3)(5,6)(7,8)/rA:38nCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;s8;s7;s9s10;s8;s12;s12;s6;s11s16;d9;d10;d11;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,5.5104,0;.9719,6.5048,0;1.7814,5.1043,0;1.9493,6.7174,0;0,5.0104,0;2.4523,5.848,0;.2276,7.1727,0;3.8678,6.8771,0;3.1212,5.1047,0;0,3.0104,0;0,4.0104,0;1.9895,4.1262,0;2.3534,7.6321,0;-.866,5.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.1063,6.8005,0;-.1446,7.5066,0;.5615,7.5448,0;3.5738,7.2815,0;4.1618,6.4727,0;4.2722,7.1711,0;3.4929,5.4391,0;2.7495,4.7702,0;3.4557,4.733,0;-.5,3.0104,0;.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;

Duplicates ChEBI185512

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185512.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185512.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185512.sdf

Formula	C₁₇H₁₈O₃
MW	270.33
InChIKey	JLCDLBNIBBAWCH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
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	2.15
logP	2.6828
PSA	51.21
MR	77.23
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.64021
PM7_Total_Energy_ev	-3216.65358
PM7_Electronic_Energy_ev	-22141.89823
PM7_Dipole_Debye	1.75284
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.548
PM7_LUMO_Energy_ev	-1.612
PM7_COSMO_Area_square_ang	308.13
PM7_COSMO_Volue_cubic_ang	341.42
PM7_Electron_Affinity_ev	1.612
PM7_Ionization_Energy_ev	9.548
PM7_Energy_Gap_ev	7.936
PM7_Global_Hardness_ev	3.968
PM7_Global_Softness_ev	0.25201612903225806
PM7_Chemical_Potential_ev	-5.58
PM7_Electronigativity_ev	5.58
PM7_Back_Donation_Energy_ev	-0.992
PM7_Electrophilicity_ev	3.9234375
OPENEYE_Name	2,2,4-trimethyl-5-(3-phenylpropanoyl)cyclopent-4-ene-1,3-dione
SMILES	c1ccc(cc1)CCC(=O)C2=C(C(=O)C(C2=O)(C)C)C
Canonical_SMILES	O=C(C1=C(C)C(=O)C(C1=O)(C)C)CCc1ccccc1
InChI	1/C17H18O3/c1-11-14(16(20)17(2,3)15(11)19)13(18)10-9-12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3
InChI_3D	1S/C17H18O3/c1-11-14(16(20)17(2,3)15(11)19)13(18)10-9-12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3
AuxInfo	1/0/N:13,14,15,1,2,3,4,5,16,17,8,6,11,7,10,9,12,20,19,18/E:(2,3)(5,6)(7,8)/rA:38nCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;s8;s7;s9s10;s8;s12;s12;s6;s11s16;d9;d10;d11;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,5.5104,0;.9719,6.5048,0;1.7814,5.1043,0;1.9493,6.7174,0;0,5.0104,0;2.4523,5.848,0;.2276,7.1727,0;3.8678,6.8771,0;3.1212,5.1047,0;0,3.0104,0;0,4.0104,0;1.9895,4.1262,0;2.3534,7.6321,0;-.866,5.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.1063,6.8005,0;-.1446,7.5066,0;.5615,7.5448,0;3.5738,7.2815,0;4.1618,6.4727,0;4.2722,7.1711,0;3.4929,5.4391,0;2.7495,4.7702,0;3.4557,4.733,0;-.5,3.0104,0;.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;
Duplicates	ChEBI185512
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185512.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185512.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185512.sdf