CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184981 (99667)

Formula C₂₀H₁₈O₄

MW 322.36

InChIKey HJGURBGBPIKRER-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.55

logP 4.3799

PSA 70.67

MR 95.686

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.08229

PM7_Total_Energy_ev -3880.12758

PM7_Electronic_Energy_ev -27768.20517

PM7_Dipole_Debye 4.82282

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.209

PM7_LUMO_Energy_ev -0.842

PM7_COSMO_Area_square_ang 352.62

PM7_COSMO_Volue_cubic_ang 387.98

PM7_Electron_Affinity_ev 0.842

PM7_Ionization_Energy_ev 9.209

PM7_Energy_Gap_ev 8.367

PM7_Global_Hardness_ev 4.1835

PM7_Global_Softness_ev 0.2390343014222541

PM7_Chemical_Potential_ev -5.0255

PM7_Electronigativity_ev 5.0255

PM7_Back_Donation_Energy_ev -1.045875

PM7_Electrophilicity_ev 3.0184833572367635

OPENEYE_Name 7-hydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)chromen-4-one

SMILES c1cc(ccc1c2cc(=O)c3cc(c(cc3o2)O)CC=C(C)C)O

Canonical_SMILES CC(=CCc1cc2c(=O)cc(oc2cc1O)c1ccc(cc1)O)C

InChI 1/C20H18O4/c1-12(2)3-4-14-9-16-18(23)11-19(24-20(16)10-17(14)22)13-5-7-15(21)8-6-13/h3,5-11,21-22H,4H2,1-2H3

InChI_3D 1S/C20H18O4/c1-12(2)3-4-14-9-16-18(23)11-19(24-20(16)10-17(14)22)13-5-7-15(21)8-6-13/h3,5-11,21-22H,4H2,1-2H3

AuxInfo 1/0/N:18,19,16,20,1,2,3,4,5,6,13,17,7,9,11,8,12,15,14,10,23,24,21,22/E:(1,2)(5,6)(7,8)/rA:42nCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5;s5;d6s8;s3d4;s6d9;;s7d13;s8s13;;d16;s17;s17;s9s16;d15;s10s14;s11;s12;s1;s2;s3;s4;s5;s6;s13;s16;s18;s18;s18;s19;s19;s19;s20;s20;s23;s24;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;.868,-.4978,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;;1.7374,1.0057,0;6.088,2.5025,0;0,1.0057,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-1.7306,-1.0025,0;-2.5974,-.5038,0;-3.4627,-1.005,0;-2.5988,.4962,0;-.8653,-.5013,0;2.5999,-1.5032,0;2.6052,1.5109,0;6.9552,3.0005,0;-.8675,1.5031,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;.8677,-.9978,0;.8678,2.0138,0;3.9084,-.2548,0;-1.7299,-1.5025,0;-3.212,-1.4377,0;-3.7133,-.5724,0;-3.8953,-1.2556,0;-3.0988,.4955,0;-2.0988,.497,0;-2.5995,.9962,0;-.6147,-.9339,0;-1.1159,-.0686,0;6.9563,3.5005,0;-1.2998,1.2518,0;

Duplicates ChEBI184981

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184981.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184981.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184981.sdf

Formula	C₂₀H₁₈O₄
MW	322.36
InChIKey	HJGURBGBPIKRER-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.55
logP	4.3799
PSA	70.67
MR	95.686
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.08229
PM7_Total_Energy_ev	-3880.12758
PM7_Electronic_Energy_ev	-27768.20517
PM7_Dipole_Debye	4.82282
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.209
PM7_LUMO_Energy_ev	-0.842
PM7_COSMO_Area_square_ang	352.62
PM7_COSMO_Volue_cubic_ang	387.98
PM7_Electron_Affinity_ev	0.842
PM7_Ionization_Energy_ev	9.209
PM7_Energy_Gap_ev	8.367
PM7_Global_Hardness_ev	4.1835
PM7_Global_Softness_ev	0.2390343014222541
PM7_Chemical_Potential_ev	-5.0255
PM7_Electronigativity_ev	5.0255
PM7_Back_Donation_Energy_ev	-1.045875
PM7_Electrophilicity_ev	3.0184833572367635
OPENEYE_Name	7-hydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)chromen-4-one
SMILES	c1cc(ccc1c2cc(=O)c3cc(c(cc3o2)O)CC=C(C)C)O
Canonical_SMILES	CC(=CCc1cc2c(=O)cc(oc2cc1O)c1ccc(cc1)O)C
InChI	1/C20H18O4/c1-12(2)3-4-14-9-16-18(23)11-19(24-20(16)10-17(14)22)13-5-7-15(21)8-6-13/h3,5-11,21-22H,4H2,1-2H3
InChI_3D	1S/C20H18O4/c1-12(2)3-4-14-9-16-18(23)11-19(24-20(16)10-17(14)22)13-5-7-15(21)8-6-13/h3,5-11,21-22H,4H2,1-2H3
AuxInfo	1/0/N:18,19,16,20,1,2,3,4,5,6,13,17,7,9,11,8,12,15,14,10,23,24,21,22/E:(1,2)(5,6)(7,8)/rA:42nCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5;s5;d6s8;s3d4;s6d9;;s7d13;s8s13;;d16;s17;s17;s9s16;d15;s10s14;s11;s12;s1;s2;s3;s4;s5;s6;s13;s16;s18;s18;s18;s19;s19;s19;s20;s20;s23;s24;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;.868,-.4978,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;;1.7374,1.0057,0;6.088,2.5025,0;0,1.0057,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-1.7306,-1.0025,0;-2.5974,-.5038,0;-3.4627,-1.005,0;-2.5988,.4962,0;-.8653,-.5013,0;2.5999,-1.5032,0;2.6052,1.5109,0;6.9552,3.0005,0;-.8675,1.5031,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;.8677,-.9978,0;.8678,2.0138,0;3.9084,-.2548,0;-1.7299,-1.5025,0;-3.212,-1.4377,0;-3.7133,-.5724,0;-3.8953,-1.2556,0;-3.0988,.4955,0;-2.0988,.497,0;-2.5995,.9962,0;-.6147,-.9339,0;-1.1159,-.0686,0;6.9563,3.5005,0;-1.2998,1.2518,0;
Duplicates	ChEBI184981
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184981.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184981.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184981.sdf