CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1995 (431)

Formula C₁₄H₁₂O₃

MW 228.25

InChIKey DKKJNZYHGRUXBS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.84

logP 2.8188

PSA 39.44

MR 66.84

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.28969

PM7_Total_Energy_ev -2765.8895

PM7_Electronic_Energy_ev -16104.66746

PM7_Dipole_Debye 4.30834

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.301

PM7_LUMO_Energy_ev -1.207

PM7_COSMO_Area_square_ang 266.64

PM7_COSMO_Volue_cubic_ang 273.91

PM7_Electron_Affinity_ev 1.207

PM7_Ionization_Energy_ev 9.301

PM7_Energy_Gap_ev 8.094

PM7_Global_Hardness_ev 4.047

PM7_Global_Softness_ev 0.24709661477637757

PM7_Chemical_Potential_ev -5.254

PM7_Electronigativity_ev 5.254

PM7_Back_Donation_Energy_ev -1.01175

PM7_Electrophilicity_ev 3.4104912280701756

OPENEYE_Name 4-methoxy-6-[(~{E})-styryl]pyran-2-one

SMILES c1ccc(cc1)C=Cc2cc(cc(=O)o2)OC

Canonical_SMILES COc1cc(/C=C/c2ccccc2)oc(=O)c1

InChI 1/C14H12O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-10H,1H3

InChI_3D 1S/C14H12O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-10H,1H3/b8-7+

AuxInfo 1/0/N:14,1,2,3,4,5,12,13,8,7,6,10,9,11,15,17,16/E:(3,4)(5,6)/rA:29nCCCCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7s8;d8;s7;s6;s10w12;;d11;s10s11;s9s14;s1;s2;s3;s4;s5;s7;s8;s12;s13;s14;s14;s14;/rC:4.3495,4.4976,0;4.3494,3.4976,0;3.4863,5.0027,0;3.4774,2.9976,0;2.6143,4.5027,0;2.6054,3.4976,0;-.8675,.4975,0;.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;1.7379,3.0001,0;1.735,2.0001,0;.866,-1.5,0;-1.735,2.0001,0;0,2.0104,0;0,-1,0;4.7832,4.7464,0;4.782,3.247,0;3.4885,5.5027,0;3.4774,2.4976,0;2.1828,4.7552,0;-1.3001,.2469,0;1.3001,.2469,0;1.3057,3.2514,0;2.1673,1.7489,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;

Duplicates ChEBI1995

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1995.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1995.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1995.sdf

Formula	C₁₄H₁₂O₃
MW	228.25
InChIKey	DKKJNZYHGRUXBS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.84
logP	2.8188
PSA	39.44
MR	66.84
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.28969
PM7_Total_Energy_ev	-2765.8895
PM7_Electronic_Energy_ev	-16104.66746
PM7_Dipole_Debye	4.30834
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.301
PM7_LUMO_Energy_ev	-1.207
PM7_COSMO_Area_square_ang	266.64
PM7_COSMO_Volue_cubic_ang	273.91
PM7_Electron_Affinity_ev	1.207
PM7_Ionization_Energy_ev	9.301
PM7_Energy_Gap_ev	8.094
PM7_Global_Hardness_ev	4.047
PM7_Global_Softness_ev	0.24709661477637757
PM7_Chemical_Potential_ev	-5.254
PM7_Electronigativity_ev	5.254
PM7_Back_Donation_Energy_ev	-1.01175
PM7_Electrophilicity_ev	3.4104912280701756
OPENEYE_Name	4-methoxy-6-[(~{E})-styryl]pyran-2-one
SMILES	c1ccc(cc1)C=Cc2cc(cc(=O)o2)OC
Canonical_SMILES	COc1cc(/C=C/c2ccccc2)oc(=O)c1
InChI	1/C14H12O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-10H,1H3
InChI_3D	1S/C14H12O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-10H,1H3/b8-7+
AuxInfo	1/0/N:14,1,2,3,4,5,12,13,8,7,6,10,9,11,15,17,16/E:(3,4)(5,6)/rA:29nCCCCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7s8;d8;s7;s6;s10w12;;d11;s10s11;s9s14;s1;s2;s3;s4;s5;s7;s8;s12;s13;s14;s14;s14;/rC:4.3495,4.4976,0;4.3494,3.4976,0;3.4863,5.0027,0;3.4774,2.9976,0;2.6143,4.5027,0;2.6054,3.4976,0;-.8675,.4975,0;.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;1.7379,3.0001,0;1.735,2.0001,0;.866,-1.5,0;-1.735,2.0001,0;0,2.0104,0;0,-1,0;4.7832,4.7464,0;4.782,3.247,0;3.4885,5.5027,0;3.4774,2.4976,0;2.1828,4.7552,0;-1.3001,.2469,0;1.3001,.2469,0;1.3057,3.2514,0;2.1673,1.7489,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;
Duplicates	ChEBI1995
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1995.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1995.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1995.sdf