CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189782 (103925)

Formula C₁₂H₁₄O₂

MW 190.24

InChIKey HHSGDCFXVVJESS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.44

logP 2.3829

PSA 26.3

MR 56.854

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.48934

PM7_Total_Energy_ev -2252.61494

PM7_Electronic_Energy_ev -12609.80653

PM7_Dipole_Debye 3.1592

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.876

PM7_LUMO_Energy_ev -0.228

PM7_COSMO_Area_square_ang 244.1

PM7_COSMO_Volue_cubic_ang 250.99

PM7_Electron_Affinity_ev 0.228

PM7_Ionization_Energy_ev 8.876

PM7_Energy_Gap_ev 8.648

PM7_Global_Hardness_ev 4.324

PM7_Global_Softness_ev 0.23126734505087881

PM7_Chemical_Potential_ev -4.552

PM7_Electronigativity_ev 4.552

PM7_Back_Donation_Energy_ev -1.081

PM7_Electrophilicity_ev 2.3960111008325624

OPENEYE_Name 5-(4-methoxyphenyl)pent-1-en-3-one

SMILES c1cc(ccc1CCC(=O)C=C)OC

Canonical_SMILES COc1ccc(cc1)CCC(=O)C=C

InChI 1/C12H14O2/c1-3-11(13)7-4-10-5-8-12(14-2)9-6-10/h3,5-6,8-9H,1,4,7H2,2H3

InChI_3D 1S/C12H14O2/c1-3-11(13)7-4-10-5-8-12(14-2)9-6-10/h3,5-6,8-9H,1,4,7H2,2H3

AuxInfo 1/0/N:7,10,8,11,1,2,12,3,4,5,9,6,13,14/E:(5,6)(8,9)/rA:28nCCCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s8;;s5;s9s11;d9;s6s10;s1;s2;s3;s4;s7;s7;s8;s10;s10;s10;s11;s11;s12;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,-4.5,0;.866,-3.5,0;0,-3,0;-.866,3.5104,0;0,-1,0;0,-2,0;-.866,-3.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.299,-4.75,0;.433,-4.75,0;1.299,-3.25,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.5,-1,0;-.5,-1,0;-.5,-2,0;.5,-2,0;

Duplicates ChEBI189782

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189782.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189782.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189782.sdf

Formula	C₁₂H₁₄O₂
MW	190.24
InChIKey	HHSGDCFXVVJESS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.44
logP	2.3829
PSA	26.3
MR	56.854
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.48934
PM7_Total_Energy_ev	-2252.61494
PM7_Electronic_Energy_ev	-12609.80653
PM7_Dipole_Debye	3.1592
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.876
PM7_LUMO_Energy_ev	-0.228
PM7_COSMO_Area_square_ang	244.1
PM7_COSMO_Volue_cubic_ang	250.99
PM7_Electron_Affinity_ev	0.228
PM7_Ionization_Energy_ev	8.876
PM7_Energy_Gap_ev	8.648
PM7_Global_Hardness_ev	4.324
PM7_Global_Softness_ev	0.23126734505087881
PM7_Chemical_Potential_ev	-4.552
PM7_Electronigativity_ev	4.552
PM7_Back_Donation_Energy_ev	-1.081
PM7_Electrophilicity_ev	2.3960111008325624
OPENEYE_Name	5-(4-methoxyphenyl)pent-1-en-3-one
SMILES	c1cc(ccc1CCC(=O)C=C)OC
Canonical_SMILES	COc1ccc(cc1)CCC(=O)C=C
InChI	1/C12H14O2/c1-3-11(13)7-4-10-5-8-12(14-2)9-6-10/h3,5-6,8-9H,1,4,7H2,2H3
InChI_3D	1S/C12H14O2/c1-3-11(13)7-4-10-5-8-12(14-2)9-6-10/h3,5-6,8-9H,1,4,7H2,2H3
AuxInfo	1/0/N:7,10,8,11,1,2,12,3,4,5,9,6,13,14/E:(5,6)(8,9)/rA:28nCCCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s8;;s5;s9s11;d9;s6s10;s1;s2;s3;s4;s7;s7;s8;s10;s10;s10;s11;s11;s12;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,-4.5,0;.866,-3.5,0;0,-3,0;-.866,3.5104,0;0,-1,0;0,-2,0;-.866,-3.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.299,-4.75,0;.433,-4.75,0;1.299,-3.25,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.5,-1,0;-.5,-1,0;-.5,-2,0;.5,-2,0;
Duplicates	ChEBI189782
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189782.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189782.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189782.sdf