CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180251 (96140)

Formula C₂₁H₂₀O₄

MW 336.39

InChIKey XEVCTBKORYCFCZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.56

logP 4.4811

PSA 55.76

MR 98.8845

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.29755

PM7_Total_Energy_ev -4029.60257

PM7_Electronic_Energy_ev -29227.52381

PM7_Dipole_Debye 4.30092

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.887

PM7_LUMO_Energy_ev -0.866

PM7_COSMO_Area_square_ang 367.92

PM7_COSMO_Volue_cubic_ang 404.21

PM7_Electron_Affinity_ev 0.866

PM7_Ionization_Energy_ev 8.887

PM7_Energy_Gap_ev 8.021

PM7_Global_Hardness_ev 4.0105

PM7_Global_Softness_ev 0.24934546814611644

PM7_Chemical_Potential_ev -4.8765

PM7_Electronigativity_ev 4.8765

PM7_Back_Donation_Energy_ev -1.002625

PM7_Electrophilicity_ev 2.9647490649544945

OPENEYE_Name (~{E})-1-(5-hydroxy-2,2-dimethyl-chromen-6-yl)-3-(4-methoxyphenyl)prop-2-en-1-one

SMILES c1cc2c(c(c1C(=O)C=Cc3ccc(cc3)OC)O)C=CC(O2)(C)C

Canonical_SMILES COc1ccc(cc1)/C=C/C(=O)c1ccc2c(c1O)C=CC(O2)(C)C

InChI 1/C21H20O4/c1-21(2)13-12-17-19(25-21)11-9-16(20(17)23)18(22)10-6-14-4-7-15(24-3)8-5-14/h4-13,23H,1-3H3

InChI_3D 1S/C21H20O4/c1-21(2)13-12-17-19(25-21)11-9-16(20(17)23)18(22)10-6-14-4-7-15(24-3)8-5-14/h4-13,23H,1-3H3/b10-6+

AuxInfo 1/0/N:19,20,21,2,3,15,5,6,1,16,4,13,14,8,11,9,7,17,10,12,18,22,24,25,23/E:(1,2)(4,5)(7,8)/rA:45nCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s2d3;s1;s4d7;s5d6;s7d9;s7;d13;s8;w15;s9s16;s14;s18;s18;;d17;s10s18;s12;s11s21;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s24;/rC:0,1.0057,0;-4.328,-.5088,0;-3.4626,.995,0;.868,1.5138,0;-5.1992,-.0074,0;-4.3339,1.4964,0;1.736,-.0012,0;-3.4641,-.005,0;;1.7374,1.0057,0;-5.2066,.9977,0;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;-2.5974,-.5038,0;-1.732,-.0025,0;-.8653,-.5013,0;3.4774,1.0034,0;4.0803,2.6463,0;5.2002,.6961,0;-6.9387,.9952,0;-.8639,-1.5013,0;2.6052,1.5109,0;.8675,-1.4978,0;-6.0734,1.4964,0;-.4338,1.2544,0;-4.3265,-1.0088,0;-3.0296,1.245,0;.8678,2.0138,0;-5.6311,-.2593,0;-4.3331,1.9964,0;2.6012,-1.0032,0;3.9084,-.2548,0;-2.5966,-1.0038,0;-1.7328,.4975,0;3.611,2.8185,0;4.5497,2.474,0;4.2526,3.1156,0;5.288,1.1883,0;5.1124,.2039,0;5.6924,.6083,0;-6.688,.5625,0;-7.1893,1.4278,0;-7.3713,.7445,0;1.3004,-1.748,0;

Duplicates ChEBI180251

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180251.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180251.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180251.sdf

Formula	C₂₁H₂₀O₄
MW	336.39
InChIKey	XEVCTBKORYCFCZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.56
logP	4.4811
PSA	55.76
MR	98.8845
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.29755
PM7_Total_Energy_ev	-4029.60257
PM7_Electronic_Energy_ev	-29227.52381
PM7_Dipole_Debye	4.30092
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.887
PM7_LUMO_Energy_ev	-0.866
PM7_COSMO_Area_square_ang	367.92
PM7_COSMO_Volue_cubic_ang	404.21
PM7_Electron_Affinity_ev	0.866
PM7_Ionization_Energy_ev	8.887
PM7_Energy_Gap_ev	8.021
PM7_Global_Hardness_ev	4.0105
PM7_Global_Softness_ev	0.24934546814611644
PM7_Chemical_Potential_ev	-4.8765
PM7_Electronigativity_ev	4.8765
PM7_Back_Donation_Energy_ev	-1.002625
PM7_Electrophilicity_ev	2.9647490649544945
OPENEYE_Name	(~{E})-1-(5-hydroxy-2,2-dimethyl-chromen-6-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
SMILES	c1cc2c(c(c1C(=O)C=Cc3ccc(cc3)OC)O)C=CC(O2)(C)C
Canonical_SMILES	COc1ccc(cc1)/C=C/C(=O)c1ccc2c(c1O)C=CC(O2)(C)C
InChI	1/C21H20O4/c1-21(2)13-12-17-19(25-21)11-9-16(20(17)23)18(22)10-6-14-4-7-15(24-3)8-5-14/h4-13,23H,1-3H3
InChI_3D	1S/C21H20O4/c1-21(2)13-12-17-19(25-21)11-9-16(20(17)23)18(22)10-6-14-4-7-15(24-3)8-5-14/h4-13,23H,1-3H3/b10-6+
AuxInfo	1/0/N:19,20,21,2,3,15,5,6,1,16,4,13,14,8,11,9,7,17,10,12,18,22,24,25,23/E:(1,2)(4,5)(7,8)/rA:45nCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s2d3;s1;s4d7;s5d6;s7d9;s7;d13;s8;w15;s9s16;s14;s18;s18;;d17;s10s18;s12;s11s21;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s24;/rC:0,1.0057,0;-4.328,-.5088,0;-3.4626,.995,0;.868,1.5138,0;-5.1992,-.0074,0;-4.3339,1.4964,0;1.736,-.0012,0;-3.4641,-.005,0;;1.7374,1.0057,0;-5.2066,.9977,0;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;-2.5974,-.5038,0;-1.732,-.0025,0;-.8653,-.5013,0;3.4774,1.0034,0;4.0803,2.6463,0;5.2002,.6961,0;-6.9387,.9952,0;-.8639,-1.5013,0;2.6052,1.5109,0;.8675,-1.4978,0;-6.0734,1.4964,0;-.4338,1.2544,0;-4.3265,-1.0088,0;-3.0296,1.245,0;.8678,2.0138,0;-5.6311,-.2593,0;-4.3331,1.9964,0;2.6012,-1.0032,0;3.9084,-.2548,0;-2.5966,-1.0038,0;-1.7328,.4975,0;3.611,2.8185,0;4.5497,2.474,0;4.2526,3.1156,0;5.288,1.1883,0;5.1124,.2039,0;5.6924,.6083,0;-6.688,.5625,0;-7.1893,1.4278,0;-7.3713,.7445,0;1.3004,-1.748,0;
Duplicates	ChEBI180251
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180251.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180251.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180251.sdf