CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187875 (2529814)

Formula C₂₁H₁₆O₂

MW 300.36

InChIKey FLULNGXBPOKKGQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.69

logP 4.8069

PSA 26.3

MR 93.0985

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.32703

PM7_Total_Energy_ev -3384.95369

PM7_Electronic_Energy_ev -24357.08496

PM7_Dipole_Debye 2.49487

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.706

PM7_LUMO_Energy_ev -1.135

PM7_COSMO_Area_square_ang 326.39

PM7_COSMO_Volue_cubic_ang 360.28

PM7_Electron_Affinity_ev 1.135

PM7_Ionization_Energy_ev 8.706

PM7_Energy_Gap_ev 7.571

PM7_Global_Hardness_ev 3.7855

PM7_Global_Softness_ev 0.2641658961828028

PM7_Chemical_Potential_ev -4.9205

PM7_Electronigativity_ev 4.9205

PM7_Back_Donation_Energy_ev -0.946375

PM7_Electrophilicity_ev 3.1979025558050456

OPENEYE_Name (3~{E})-3-(p-tolylmethylene)benzo[g]chromen-4-one

SMILES c1ccc2cc3c(cc2c1)C(=O)C(=Cc4ccc(cc4)C)CO3

Canonical_SMILES Cc1ccc(cc1)/C=C/1COc2c(C1=O)cc1c(c2)cccc1

InChI 1/C21H16O2/c1-14-6-8-15(9-7-14)10-18-13-23-20-12-17-5-3-2-4-16(17)11-19(20)21(18)22/h2-12H,13H2,1H3

InChI_3D 1S/C21H16O2/c1-14-6-8-15(9-7-14)10-18-13-23-20-12-17-5-3-2-4-16(17)11-19(20)21(18)22/h2-12H,13H2,1H3/b18-10+

AuxInfo 1/0/N:21,1,2,3,4,7,8,5,6,19,9,10,20,15,14,11,12,18,13,16,17,22,23/E:(6,7)(8,9)/rA:39nCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;;d3s9;d4s10s11;d9;s5d6;s7d8;d10s13;s13;s17;s14w18;s18;s15;d17;s16s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s20;s20;s21;s21;s21;/rC:;0,1.0056,0;.8679,-.4978,0;.8679,1.5134,0;8.4618,-.1305,0;7.5958,1.373,0;9.3329,.3713,0;8.4669,1.8747,0;2.6038,-.4989,0;2.6012,1.5123,0;1.7371,0,0;1.7358,1.0056,0;3.4738,-.0003,0;7.5977,.3729,0;9.3398,1.3764,0;3.4735,1.0078,0;4.3422,-.5013,0;5.2158,.0003,0;6.0813,-.5006,0;5.2154,1.0084,0;10.2063,1.8755,0;4.3412,-1.5013,0;4.3415,1.5149,0;-.4327,-.2506,0;-.4337,1.2543,0;.8677,-.9978,0;.8679,2.0134,0;8.4606,-.6305,0;7.1627,1.6228,0;9.7649,.1196,0;8.4659,2.3747,0;2.6033,-.9989,0;2.5999,2.0123,0;6.0808,-1.0006,0;5.3869,1.4781,0;5.7078,.9214,0;10.4559,1.4423,0;9.9567,2.3088,0;10.6396,2.1251,0;

Duplicates CHEMBL5187875

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187875.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187875.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187875.sdf

Formula	C₂₁H₁₆O₂
MW	300.36
InChIKey	FLULNGXBPOKKGQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.69
logP	4.8069
PSA	26.3
MR	93.0985
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.32703
PM7_Total_Energy_ev	-3384.95369
PM7_Electronic_Energy_ev	-24357.08496
PM7_Dipole_Debye	2.49487
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.706
PM7_LUMO_Energy_ev	-1.135
PM7_COSMO_Area_square_ang	326.39
PM7_COSMO_Volue_cubic_ang	360.28
PM7_Electron_Affinity_ev	1.135
PM7_Ionization_Energy_ev	8.706
PM7_Energy_Gap_ev	7.571
PM7_Global_Hardness_ev	3.7855
PM7_Global_Softness_ev	0.2641658961828028
PM7_Chemical_Potential_ev	-4.9205
PM7_Electronigativity_ev	4.9205
PM7_Back_Donation_Energy_ev	-0.946375
PM7_Electrophilicity_ev	3.1979025558050456
OPENEYE_Name	(3~{E})-3-(p-tolylmethylene)benzo[g]chromen-4-one
SMILES	c1ccc2cc3c(cc2c1)C(=O)C(=Cc4ccc(cc4)C)CO3
Canonical_SMILES	Cc1ccc(cc1)/C=C/1COc2c(C1=O)cc1c(c2)cccc1
InChI	1/C21H16O2/c1-14-6-8-15(9-7-14)10-18-13-23-20-12-17-5-3-2-4-16(17)11-19(20)21(18)22/h2-12H,13H2,1H3
InChI_3D	1S/C21H16O2/c1-14-6-8-15(9-7-14)10-18-13-23-20-12-17-5-3-2-4-16(17)11-19(20)21(18)22/h2-12H,13H2,1H3/b18-10+
AuxInfo	1/0/N:21,1,2,3,4,7,8,5,6,19,9,10,20,15,14,11,12,18,13,16,17,22,23/E:(6,7)(8,9)/rA:39nCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;;d3s9;d4s10s11;d9;s5d6;s7d8;d10s13;s13;s17;s14w18;s18;s15;d17;s16s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s20;s20;s21;s21;s21;/rC:;0,1.0056,0;.8679,-.4978,0;.8679,1.5134,0;8.4618,-.1305,0;7.5958,1.373,0;9.3329,.3713,0;8.4669,1.8747,0;2.6038,-.4989,0;2.6012,1.5123,0;1.7371,0,0;1.7358,1.0056,0;3.4738,-.0003,0;7.5977,.3729,0;9.3398,1.3764,0;3.4735,1.0078,0;4.3422,-.5013,0;5.2158,.0003,0;6.0813,-.5006,0;5.2154,1.0084,0;10.2063,1.8755,0;4.3412,-1.5013,0;4.3415,1.5149,0;-.4327,-.2506,0;-.4337,1.2543,0;.8677,-.9978,0;.8679,2.0134,0;8.4606,-.6305,0;7.1627,1.6228,0;9.7649,.1196,0;8.4659,2.3747,0;2.6033,-.9989,0;2.5999,2.0123,0;6.0808,-1.0006,0;5.3869,1.4781,0;5.7078,.9214,0;10.4559,1.4423,0;9.9567,2.3088,0;10.6396,2.1251,0;
Duplicates	CHEMBL5187875
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187875.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187875.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187875.sdf