CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192094 (2534462)

Formula C₁₅H₂₂O

MW 218.34

InChIKey GZDWATWVQDBVGC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.38

logP 4.0703

PSA 17.07

MR 70.623

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.68538

PM7_Total_Energy_ev -2434.01319

PM7_Electronic_Energy_ev -17458.09331

PM7_Dipole_Debye 3.68688

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.881

PM7_LUMO_Energy_ev -0.005

PM7_COSMO_Area_square_ang 272.23

PM7_COSMO_Volue_cubic_ang 317.28

PM7_Electron_Affinity_ev 0.005

PM7_Ionization_Energy_ev 9.881

PM7_Energy_Gap_ev 9.876

PM7_Global_Hardness_ev 4.938

PM7_Global_Softness_ev 0.2025111381125962

PM7_Chemical_Potential_ev -4.943

PM7_Electronigativity_ev 4.943

PM7_Back_Donation_Energy_ev -1.2345

PM7_Electrophilicity_ev 2.4740025313892264

OPENEYE_Name (2~{E},3~{S})-2-(2,2-dimethylpent-4-enylidene)-3-isopropenyl-cyclopentanone

SMILES C1(=CC(C)(C)CC=C)C(=O)CCC1C(=C)C

Canonical_SMILES C=CCC(/C=C1/C(=O)CC[C@H]1C(=C)C)(C)C

InChI 1/C15H22O/c1-6-9-15(4,5)10-13-12(11(2)3)7-8-14(13)16/h6,10,12H,1-2,7-9H2,3-5H3

InChI_3D 1S/C15H22O/c1-6-9-15(4,5)10-13-12(11(2)3)7-8-14(13)16/h6,10,12H,1-2,7-9H2,3-5H3/b13-10+/t12-/m0/s1

AuxInfo 1/0/N:3,4,11,12,13,6,9,8,14,5,7,10,1,2,15,16/E:(4,5)/rA:38cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;w1;d3;d4;s2;s8;s1s7s9;s7;;;s6;s5s12s13s14;d2;s3;s3;s4;s4;s5;s6;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;/rC:-1.0014,0,0;;-.9625,-4.3587,0;-1.6862,3.3329,0;-1.5903,-.8082,0;-.3737,-3.5505,0;-2.185,2.4662,0;.3117,.9519,0;-.5007,1.5426,0;-1.3079,.9519,0;-3.185,2.4648,0;-.2707,-1.3168,0;-2.0988,-2.1278,0;-.7792,-2.6364,0;-1.1847,-1.7223,0;.5869,-.8097,0;-.7598,-4.8158,0;-1.4597,-4.3058,0;-1.9368,3.7656,0;-1.1862,3.3336,0;-2.0874,-.7553,0;.1235,-3.6034,0;.5621,1.3847,0;.7681,.7478,0;-.8361,1.9134,0;-.1665,1.9145,0;-1.7648,.7488,0;-3.1843,1.9648,0;-3.1857,2.9648,0;-3.685,2.4641,0;-.4734,-.8598,0;.1864,-1.114,0;-.0679,-1.7738,0;-1.8961,-2.5849,0;-2.5559,-2.3306,0;-2.3016,-1.6708,0;-1.2363,-2.8392,0;-.3222,-2.4336,0;

Duplicates CHEMBL5192094

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192094.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192094.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192094.sdf

Formula	C₁₅H₂₂O
MW	218.34
InChIKey	GZDWATWVQDBVGC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.38
logP	4.0703
PSA	17.07
MR	70.623
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.68538
PM7_Total_Energy_ev	-2434.01319
PM7_Electronic_Energy_ev	-17458.09331
PM7_Dipole_Debye	3.68688
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.881
PM7_LUMO_Energy_ev	-0.005
PM7_COSMO_Area_square_ang	272.23
PM7_COSMO_Volue_cubic_ang	317.28
PM7_Electron_Affinity_ev	0.005
PM7_Ionization_Energy_ev	9.881
PM7_Energy_Gap_ev	9.876
PM7_Global_Hardness_ev	4.938
PM7_Global_Softness_ev	0.2025111381125962
PM7_Chemical_Potential_ev	-4.943
PM7_Electronigativity_ev	4.943
PM7_Back_Donation_Energy_ev	-1.2345
PM7_Electrophilicity_ev	2.4740025313892264
OPENEYE_Name	(2~{E},3~{S})-2-(2,2-dimethylpent-4-enylidene)-3-isopropenyl-cyclopentanone
SMILES	C1(=CC(C)(C)CC=C)C(=O)CCC1C(=C)C
Canonical_SMILES	C=CCC(/C=C1/C(=O)CC[C@H]1C(=C)C)(C)C
InChI	1/C15H22O/c1-6-9-15(4,5)10-13-12(11(2)3)7-8-14(13)16/h6,10,12H,1-2,7-9H2,3-5H3
InChI_3D	1S/C15H22O/c1-6-9-15(4,5)10-13-12(11(2)3)7-8-14(13)16/h6,10,12H,1-2,7-9H2,3-5H3/b13-10+/t12-/m0/s1
AuxInfo	1/0/N:3,4,11,12,13,6,9,8,14,5,7,10,1,2,15,16/E:(4,5)/rA:38cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;w1;d3;d4;s2;s8;s1s7s9;s7;;;s6;s5s12s13s14;d2;s3;s3;s4;s4;s5;s6;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;/rC:-1.0014,0,0;;-.9625,-4.3587,0;-1.6862,3.3329,0;-1.5903,-.8082,0;-.3737,-3.5505,0;-2.185,2.4662,0;.3117,.9519,0;-.5007,1.5426,0;-1.3079,.9519,0;-3.185,2.4648,0;-.2707,-1.3168,0;-2.0988,-2.1278,0;-.7792,-2.6364,0;-1.1847,-1.7223,0;.5869,-.8097,0;-.7598,-4.8158,0;-1.4597,-4.3058,0;-1.9368,3.7656,0;-1.1862,3.3336,0;-2.0874,-.7553,0;.1235,-3.6034,0;.5621,1.3847,0;.7681,.7478,0;-.8361,1.9134,0;-.1665,1.9145,0;-1.7648,.7488,0;-3.1843,1.9648,0;-3.1857,2.9648,0;-3.685,2.4641,0;-.4734,-.8598,0;.1864,-1.114,0;-.0679,-1.7738,0;-1.8961,-2.5849,0;-2.5559,-2.3306,0;-2.3016,-1.6708,0;-1.2363,-2.8392,0;-.3222,-2.4336,0;
Duplicates	CHEMBL5192094
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192094.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192094.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192094.sdf