CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180260 (96145)

Formula C₂₁H₂₀O₄

MW 336.39

InChIKey VLSXHSGQICXETC-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 -97.96411

PM7_Total_Energy_ev -4029.46269

PM7_Electronic_Energy_ev -30533.69849

PM7_Dipole_Debye 2.41642

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.882

PM7_LUMO_Energy_ev -0.874

PM7_COSMO_Area_square_ang 360.37

PM7_COSMO_Volue_cubic_ang 408.25

PM7_Electron_Affinity_ev 0.874

PM7_Ionization_Energy_ev 8.882

PM7_Energy_Gap_ev 8.008

PM7_Global_Hardness_ev 4.004

PM7_Global_Softness_ev 0.24975024975024976

PM7_Chemical_Potential_ev -4.878

PM7_Electronigativity_ev 4.878

PM7_Back_Donation_Energy_ev -1.001

PM7_Electrophilicity_ev 2.971389110889111

OPENEYE_Name (~{E})-1-(5-hydroxy-7-methoxy-2,2-dimethyl-chromen-6-yl)-3-phenyl-prop-2-en-1-one

SMILES c1ccc(cc1)C=CC(=O)c2c(cc3c(c2O)C=CC(O3)(C)C)OC

Canonical_SMILES COc1cc2OC(C)(C)C=Cc2c(c1C(=O)/C=C/c1ccccc1)O

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

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

AuxInfo 1/0/N:19,20,21,1,2,3,4,5,15,16,13,14,6,8,7,17,10,11,9,12,18,22,24,25,23/E:(1,2)(5,6)(7,8)/rA:45nCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;;d6s7;s6d9;d7s9;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:-1.7248,-5.0129,0;-.858,-4.5141,0;-2.593,-4.5167,0;-.8595,-3.5089,0;-2.5945,-3.5115,0;.868,1.5138,0;1.736,-.0012,0;-1.7277,-3.0025,0;;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;-1.7292,-2.0025,0;-.8639,-1.5013,0;-.8653,-.5013,0;3.4774,1.0034,0;3.8219,1.9422,0;5.2002,.6961,0;-.8705,2.5031,0;-1.732,-.0025,0;2.6052,1.5109,0;.8675,-1.4978,0;-.8675,1.5031,0;-1.7241,-5.5129,0;-.425,-4.7641,0;-3.0253,-4.7679,0;-.4261,-3.2596,0;-3.0286,-3.2634,0;.8678,2.0138,0;2.6012,-1.0032,0;3.9084,-.2548,0;-2.1625,-1.7531,0;-.4305,-1.7506,0;4.2913,1.7699,0;3.3526,2.1144,0;3.9942,2.4116,0;5.288,1.1883,0;5.1124,.2039,0;5.6924,.6083,0;-.3705,2.5046,0;-1.3705,2.5016,0;-.872,3.0031,0;1.3004,-1.748,0;

Duplicates ChEBI180260

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180260.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180260.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180260.sdf

Formula	C₂₁H₂₀O₄
MW	336.39
InChIKey	VLSXHSGQICXETC-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	-97.96411
PM7_Total_Energy_ev	-4029.46269
PM7_Electronic_Energy_ev	-30533.69849
PM7_Dipole_Debye	2.41642
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.882
PM7_LUMO_Energy_ev	-0.874
PM7_COSMO_Area_square_ang	360.37
PM7_COSMO_Volue_cubic_ang	408.25
PM7_Electron_Affinity_ev	0.874
PM7_Ionization_Energy_ev	8.882
PM7_Energy_Gap_ev	8.008
PM7_Global_Hardness_ev	4.004
PM7_Global_Softness_ev	0.24975024975024976
PM7_Chemical_Potential_ev	-4.878
PM7_Electronigativity_ev	4.878
PM7_Back_Donation_Energy_ev	-1.001
PM7_Electrophilicity_ev	2.971389110889111
OPENEYE_Name	(~{E})-1-(5-hydroxy-7-methoxy-2,2-dimethyl-chromen-6-yl)-3-phenyl-prop-2-en-1-one
SMILES	c1ccc(cc1)C=CC(=O)c2c(cc3c(c2O)C=CC(O3)(C)C)OC
Canonical_SMILES	COc1cc2OC(C)(C)C=Cc2c(c1C(=O)/C=C/c1ccccc1)O
InChI	1/C21H20O4/c1-21(2)12-11-15-17(25-21)13-18(24-3)19(20(15)23)16(22)10-9-14-7-5-4-6-8-14/h4-13,23H,1-3H3
InChI_3D	1S/C21H20O4/c1-21(2)12-11-15-17(25-21)13-18(24-3)19(20(15)23)16(22)10-9-14-7-5-4-6-8-14/h4-13,23H,1-3H3/b10-9+
AuxInfo	1/0/N:19,20,21,1,2,3,4,5,15,16,13,14,6,8,7,17,10,11,9,12,18,22,24,25,23/E:(1,2)(5,6)(7,8)/rA:45nCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;;d6s7;s6d9;d7s9;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:-1.7248,-5.0129,0;-.858,-4.5141,0;-2.593,-4.5167,0;-.8595,-3.5089,0;-2.5945,-3.5115,0;.868,1.5138,0;1.736,-.0012,0;-1.7277,-3.0025,0;;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;-1.7292,-2.0025,0;-.8639,-1.5013,0;-.8653,-.5013,0;3.4774,1.0034,0;3.8219,1.9422,0;5.2002,.6961,0;-.8705,2.5031,0;-1.732,-.0025,0;2.6052,1.5109,0;.8675,-1.4978,0;-.8675,1.5031,0;-1.7241,-5.5129,0;-.425,-4.7641,0;-3.0253,-4.7679,0;-.4261,-3.2596,0;-3.0286,-3.2634,0;.8678,2.0138,0;2.6012,-1.0032,0;3.9084,-.2548,0;-2.1625,-1.7531,0;-.4305,-1.7506,0;4.2913,1.7699,0;3.3526,2.1144,0;3.9942,2.4116,0;5.288,1.1883,0;5.1124,.2039,0;5.6924,.6083,0;-.3705,2.5046,0;-1.3705,2.5016,0;-.872,3.0031,0;1.3004,-1.748,0;
Duplicates	ChEBI180260
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180260.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180260.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180260.sdf