CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109649 (10381)

Formula C₂₁H₂₀O₄

MW 336.39

InChIKey CATCPEKSVNZNNV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 8

Unbranched_Chain 7

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 3.97

logP 4.9007

PSA 59.67

MR 99.996

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.93915

PM7_Total_Energy_ev -4029.25829

PM7_Electronic_Energy_ev -28580.67346

PM7_Dipole_Debye 4.26967

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.963

PM7_LUMO_Energy_ev -0.682

PM7_COSMO_Area_square_ang 378.87

PM7_COSMO_Volue_cubic_ang 408.9

PM7_Electron_Affinity_ev 0.682

PM7_Ionization_Energy_ev 8.963

PM7_Energy_Gap_ev 8.281

PM7_Global_Hardness_ev 4.1405

PM7_Global_Softness_ev 0.24151672503320856

PM7_Chemical_Potential_ev -4.8225

PM7_Electronigativity_ev 4.8225

PM7_Back_Donation_Energy_ev -1.035125

PM7_Electrophilicity_ev 2.808417612607173

OPENEYE_Name 7-hex-5-enoxy-3-(4-hydroxyphenyl)chromen-4-one

SMILES c1cc(ccc1c2coc3cc(ccc3c2=O)OCCCCC=C)O

Canonical_SMILES C=CCCCCOc1ccc2c(c1)occ(c2=O)c1ccc(cc1)O

InChI 1/C21H20O4/c1-2-3-4-5-12-24-17-10-11-18-20(13-17)25-14-19(21(18)23)15-6-8-16(22)9-7-15/h2,6-11,13-14,22H,1,3-5,12H2

InChI_3D 1S/C21H20O4/c1-2-3-4-5-12-24-17-10-11-18-20(13-17)25-14-19(21(18)23)15-6-8-16(22)9-7-15/h2,6-11,13-14,22H,1,3-5,12H2

AuxInfo 1/0/N:16,17,18,19,20,1,2,4,5,6,3,21,7,13,8,11,12,9,14,10,15,24,22,25,23/E:(6,7)(8,9)/rA:45nCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s7d9;s4d5;s6d7;;s8d13;s9s14;;d16;s17;s18;s19;s20;d15;s10s13;s11;s12s21;s1;s2;s3;s4;s5;s6;s7;s13;s16;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;/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;-6.0577,-.5125,0;-5.1901,-1.0099,0;-4.3256,-.5073,0;-3.4611,-.0047,0;-2.5966,.4979,0;-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;-6.4899,-.7638,0;-6.0592,-.0125,0;-5.1886,-1.5099,0;-4.5769,-.075,0;-4.0743,-.9395,0;-3.7124,.4276,0;-3.2098,-.4369,0;-2.8479,.9302,0;-2.3453,.0657,0;-1.9833,1.4328,0;-1.4807,.5682,0;7.3775,-1.7692,0;

Duplicates CHEMBL109649

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109649.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109649.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109649.sdf

Formula	C₂₁H₂₀O₄
MW	336.39
InChIKey	CATCPEKSVNZNNV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	8
Unbranched_Chain	7
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	3.97
logP	4.9007
PSA	59.67
MR	99.996
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.93915
PM7_Total_Energy_ev	-4029.25829
PM7_Electronic_Energy_ev	-28580.67346
PM7_Dipole_Debye	4.26967
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.963
PM7_LUMO_Energy_ev	-0.682
PM7_COSMO_Area_square_ang	378.87
PM7_COSMO_Volue_cubic_ang	408.9
PM7_Electron_Affinity_ev	0.682
PM7_Ionization_Energy_ev	8.963
PM7_Energy_Gap_ev	8.281
PM7_Global_Hardness_ev	4.1405
PM7_Global_Softness_ev	0.24151672503320856
PM7_Chemical_Potential_ev	-4.8225
PM7_Electronigativity_ev	4.8225
PM7_Back_Donation_Energy_ev	-1.035125
PM7_Electrophilicity_ev	2.808417612607173
OPENEYE_Name	7-hex-5-enoxy-3-(4-hydroxyphenyl)chromen-4-one
SMILES	c1cc(ccc1c2coc3cc(ccc3c2=O)OCCCCC=C)O
Canonical_SMILES	C=CCCCCOc1ccc2c(c1)occ(c2=O)c1ccc(cc1)O
InChI	1/C21H20O4/c1-2-3-4-5-12-24-17-10-11-18-20(13-17)25-14-19(21(18)23)15-6-8-16(22)9-7-15/h2,6-11,13-14,22H,1,3-5,12H2
InChI_3D	1S/C21H20O4/c1-2-3-4-5-12-24-17-10-11-18-20(13-17)25-14-19(21(18)23)15-6-8-16(22)9-7-15/h2,6-11,13-14,22H,1,3-5,12H2
AuxInfo	1/0/N:16,17,18,19,20,1,2,4,5,6,3,21,7,13,8,11,12,9,14,10,15,24,22,25,23/E:(6,7)(8,9)/rA:45nCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s7d9;s4d5;s6d7;;s8d13;s9s14;;d16;s17;s18;s19;s20;d15;s10s13;s11;s12s21;s1;s2;s3;s4;s5;s6;s7;s13;s16;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;/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;-6.0577,-.5125,0;-5.1901,-1.0099,0;-4.3256,-.5073,0;-3.4611,-.0047,0;-2.5966,.4979,0;-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;-6.4899,-.7638,0;-6.0592,-.0125,0;-5.1886,-1.5099,0;-4.5769,-.075,0;-4.0743,-.9395,0;-3.7124,.4276,0;-3.2098,-.4369,0;-2.8479,.9302,0;-2.3453,.0657,0;-1.9833,1.4328,0;-1.4807,.5682,0;7.3775,-1.7692,0;
Duplicates	CHEMBL109649
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109649.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109649.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109649.sdf