CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180253 (96142)

Formula C₂₁H₂₀O₄

MW 336.39

InChIKey XZMVXCSKRYOMID-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 3

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.84

logP 4.8136

PSA 48.67

MR 99.658

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.66597

PM7_Total_Energy_ev -4029.09974

PM7_Electronic_Energy_ev -28945.1195

PM7_Dipole_Debye 4.7992

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.729

PM7_LUMO_Energy_ev -0.556

PM7_COSMO_Area_square_ang 375.23

PM7_COSMO_Volue_cubic_ang 403.95

PM7_Electron_Affinity_ev 0.556

PM7_Ionization_Energy_ev 8.729

PM7_Energy_Gap_ev 8.173

PM7_Global_Hardness_ev 4.0865

PM7_Global_Softness_ev 0.2447081854888046

PM7_Chemical_Potential_ev -4.6425

PM7_Electronigativity_ev 4.6425

PM7_Back_Donation_Energy_ev -1.021625

PM7_Electrophilicity_ev 2.6370740548146334

OPENEYE_Name 3-(4-methoxyphenyl)-7-(3-methylbut-2-enoxy)chromen-4-one

SMILES c1cc(ccc1c2coc3cc(ccc3c2=O)OCC=C(C)C)OC

Canonical_SMILES COc1ccc(cc1)c1coc2c(c1=O)ccc(c2)OCC=C(C)C

InChI 1/C21H20O4/c1-14(2)10-11-24-17-8-9-18-20(12-17)25-13-19(21(18)22)15-4-6-16(23-3)7-5-15/h4-10,12-13H,11H2,1-3H3

InChI_3D 1S/C21H20O4/c1-14(2)10-11-24-17-8-9-18-20(12-17)25-13-19(21(18)22)15-4-6-16(23-3)7-5-15/h4-10,12-13H,11H2,1-3H3

AuxInfo 1/0/N:18,19,20,1,2,4,5,6,3,16,21,7,13,17,8,11,12,9,14,10,15,22,24,25,23/E:(1,2)(4,5)(6,7)/rA:45nCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s7d9;s4d5;s6d7;;s8d13;s9s14;;d16;s17;s17;;s16;d15;s10s13;s11s20;s12s21;s1;s2;s3;s4;s5;s6;s7;s13;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;/rC:5.2067,-.0057,0;4.3352,-1.5059,0;.868,-.4978,0;6.0759,-.5106,0;5.2044,-2.0109,0;;.868,1.5138,0;4.3408,-.5059,0;1.736,-.0012,0;1.7374,1.0057,0;6.0791,-1.5158,0;0,1.0057,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;-2.5966,.4979,0;-2.5936,-.5021,0;-1.7261,-.9995,0;-3.4581,-1.0047,0;7.8112,-1.5204,0;-1.732,1.0005,0;2.5999,-1.5032,0;2.6052,1.5109,0;6.9438,-2.0181,0;-.8675,1.5031,0;5.2073,.4943,0;3.9012,-1.7541,0;.8677,-.9978,0;6.5088,-.2605,0;5.2016,-2.5108,0;-.4327,-.2506,0;.8678,2.0138,0;3.911,1.2524,0;-3.0303,.7466,0;-1.4773,-.5657,0;-1.9748,-1.4332,0;-1.2923,-1.2482,0;-3.2068,-1.4369,0;-3.7094,-.5724,0;-3.8904,-1.256,0;7.5624,-1.0867,0;8.06,-1.9541,0;8.2449,-1.2716,0;-1.4807,.5682,0;-1.9833,1.4328,0;

Duplicates ChEBI180253

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180253.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180253.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180253.sdf

Formula	C₂₁H₂₀O₄
MW	336.39
InChIKey	XZMVXCSKRYOMID-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	3
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.84
logP	4.8136
PSA	48.67
MR	99.658
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.66597
PM7_Total_Energy_ev	-4029.09974
PM7_Electronic_Energy_ev	-28945.1195
PM7_Dipole_Debye	4.7992
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.729
PM7_LUMO_Energy_ev	-0.556
PM7_COSMO_Area_square_ang	375.23
PM7_COSMO_Volue_cubic_ang	403.95
PM7_Electron_Affinity_ev	0.556
PM7_Ionization_Energy_ev	8.729
PM7_Energy_Gap_ev	8.173
PM7_Global_Hardness_ev	4.0865
PM7_Global_Softness_ev	0.2447081854888046
PM7_Chemical_Potential_ev	-4.6425
PM7_Electronigativity_ev	4.6425
PM7_Back_Donation_Energy_ev	-1.021625
PM7_Electrophilicity_ev	2.6370740548146334
OPENEYE_Name	3-(4-methoxyphenyl)-7-(3-methylbut-2-enoxy)chromen-4-one
SMILES	c1cc(ccc1c2coc3cc(ccc3c2=O)OCC=C(C)C)OC
Canonical_SMILES	COc1ccc(cc1)c1coc2c(c1=O)ccc(c2)OCC=C(C)C
InChI	1/C21H20O4/c1-14(2)10-11-24-17-8-9-18-20(12-17)25-13-19(21(18)22)15-4-6-16(23-3)7-5-15/h4-10,12-13H,11H2,1-3H3
InChI_3D	1S/C21H20O4/c1-14(2)10-11-24-17-8-9-18-20(12-17)25-13-19(21(18)22)15-4-6-16(23-3)7-5-15/h4-10,12-13H,11H2,1-3H3
AuxInfo	1/0/N:18,19,20,1,2,4,5,6,3,16,21,7,13,17,8,11,12,9,14,10,15,22,24,25,23/E:(1,2)(4,5)(6,7)/rA:45nCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s7d9;s4d5;s6d7;;s8d13;s9s14;;d16;s17;s17;;s16;d15;s10s13;s11s20;s12s21;s1;s2;s3;s4;s5;s6;s7;s13;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;/rC:5.2067,-.0057,0;4.3352,-1.5059,0;.868,-.4978,0;6.0759,-.5106,0;5.2044,-2.0109,0;;.868,1.5138,0;4.3408,-.5059,0;1.736,-.0012,0;1.7374,1.0057,0;6.0791,-1.5158,0;0,1.0057,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;-2.5966,.4979,0;-2.5936,-.5021,0;-1.7261,-.9995,0;-3.4581,-1.0047,0;7.8112,-1.5204,0;-1.732,1.0005,0;2.5999,-1.5032,0;2.6052,1.5109,0;6.9438,-2.0181,0;-.8675,1.5031,0;5.2073,.4943,0;3.9012,-1.7541,0;.8677,-.9978,0;6.5088,-.2605,0;5.2016,-2.5108,0;-.4327,-.2506,0;.8678,2.0138,0;3.911,1.2524,0;-3.0303,.7466,0;-1.4773,-.5657,0;-1.9748,-1.4332,0;-1.2923,-1.2482,0;-3.2068,-1.4369,0;-3.7094,-.5724,0;-3.8904,-1.256,0;7.5624,-1.0867,0;8.06,-1.9541,0;8.2449,-1.2716,0;-1.4807,.5682,0;-1.9833,1.4328,0;
Duplicates	ChEBI180253
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180253.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180253.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180253.sdf