CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106940 (7369)

Formula C₂₁H₂₂O₄

MW 338.4

InChIKey ULNALHGZYSDIFI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 2

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 4.34

logP 4.315

PSA 44.76

MR 98.1905

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.25947

PM7_Total_Energy_ev -4055.838

PM7_Electronic_Energy_ev -31753.03793

PM7_Dipole_Debye 4.85288

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.186

PM7_LUMO_Energy_ev -0.548

PM7_COSMO_Area_square_ang 355.35

PM7_COSMO_Volue_cubic_ang 415.47

PM7_Electron_Affinity_ev 0.548

PM7_Ionization_Energy_ev 9.186

PM7_Energy_Gap_ev 8.638

PM7_Global_Hardness_ev 4.319

PM7_Global_Softness_ev 0.23153507756425099

PM7_Chemical_Potential_ev -4.867

PM7_Electronigativity_ev 4.867

PM7_Back_Donation_Energy_ev -1.07975

PM7_Electrophilicity_ev 2.7422654549664274

OPENEYE_Name (6~{E})-6-[(3,4,5-trimethoxyphenyl)methylene]-8,9-dihydro-7~{H}-benzo[7]annulen-5-one

SMILES c1ccc2c(c1)C(=O)C(=Cc3cc(c(c(c3)OC)OC)OC)CCC2

Canonical_SMILES COc1cc(/C=C/2CCCc3c(C2=O)cccc3)cc(c1OC)OC

InChI 1/C21H22O4/c1-23-18-12-14(13-19(24-2)21(18)25-3)11-16-9-6-8-15-7-4-5-10-17(15)20(16)22/h4-5,7,10-13H,6,8-9H2,1-3H3

InChI_3D 1S/C21H22O4/c1-23-18-12-14(13-19(24-2)21(18)25-3)11-16-9-6-8-15-7-4-5-10-17(15)20(16)22/h4-5,7,10-13H,6,8-9H2,1-3H3/b16-11+

AuxInfo 1/0/N:19,20,21,2,1,18,4,16,17,3,15,5,6,8,9,14,7,10,11,13,12,22,23,24,25/E:(1,2)(12,13)(18,19)(23,24)/rA:47nCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s6;d4s7;s5;d6;d10s11;s7;s13;s8w14;s9;s14;s16s17;;;;d13;s10s19;s11s20;s12s21;s1;s2;s3;s4;s5;s6;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:3.9567,-.5076,0;3.9596,.4979,0;3.0837,-1.0052,0;3.0895,1.006,0;-1.5389,-.6148,0;-1.7978,-2.3304,0;2.2192,-.5026,0;-1.1764,-1.5468,0;2.222,.5029,0;-2.5329,-.4648,0;-2.7917,-2.1804,0;-3.1643,-1.2469,0;1.4241,-1.1362,0;.436,-.9143,0;-.1876,-1.696,0;1.429,1.1418,0;;.4384,.9159,0;-2.2694,1.2471,0;-4.4023,-2.8177,0;-4.5183,-.1667,0;1.6481,-2.1108,0;-2.8953,.4672,0;-3.4131,-2.964,0;-4.1531,-1.0976,0;4.3887,-.7594,0;4.3936,.7462,0;3.0816,-1.5052,0;3.0902,1.506,0;-1.2265,-.2244,0;-1.6145,-2.7956,0;-.005,-2.1615,0;1.2129,1.5927,0;1.821,1.4522,0;-.3915,-.3111,0;-.391,.3116,0;-.0492,1.0264,0;.4381,1.4159,0;-2.6593,1.56,0;-1.8794,.9341,0;-1.9564,1.637,0;-4.4754,-3.3123,0;-4.3292,-2.323,0;-4.8969,-2.7445,0;-4.9838,-.3493,0;-4.0528,.0159,0;-4.7009,.2988,0;

Duplicates CHEMBL106940;CHEMBL1990833

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106940.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106940.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106940.sdf

Formula	C₂₁H₂₂O₄
MW	338.4
InChIKey	ULNALHGZYSDIFI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	2
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	4.34
logP	4.315
PSA	44.76
MR	98.1905
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.25947
PM7_Total_Energy_ev	-4055.838
PM7_Electronic_Energy_ev	-31753.03793
PM7_Dipole_Debye	4.85288
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.186
PM7_LUMO_Energy_ev	-0.548
PM7_COSMO_Area_square_ang	355.35
PM7_COSMO_Volue_cubic_ang	415.47
PM7_Electron_Affinity_ev	0.548
PM7_Ionization_Energy_ev	9.186
PM7_Energy_Gap_ev	8.638
PM7_Global_Hardness_ev	4.319
PM7_Global_Softness_ev	0.23153507756425099
PM7_Chemical_Potential_ev	-4.867
PM7_Electronigativity_ev	4.867
PM7_Back_Donation_Energy_ev	-1.07975
PM7_Electrophilicity_ev	2.7422654549664274
OPENEYE_Name	(6~{E})-6-[(3,4,5-trimethoxyphenyl)methylene]-8,9-dihydro-7~{H}-benzo[7]annulen-5-one
SMILES	c1ccc2c(c1)C(=O)C(=Cc3cc(c(c(c3)OC)OC)OC)CCC2
Canonical_SMILES	COc1cc(/C=C/2CCCc3c(C2=O)cccc3)cc(c1OC)OC
InChI	1/C21H22O4/c1-23-18-12-14(13-19(24-2)21(18)25-3)11-16-9-6-8-15-7-4-5-10-17(15)20(16)22/h4-5,7,10-13H,6,8-9H2,1-3H3
InChI_3D	1S/C21H22O4/c1-23-18-12-14(13-19(24-2)21(18)25-3)11-16-9-6-8-15-7-4-5-10-17(15)20(16)22/h4-5,7,10-13H,6,8-9H2,1-3H3/b16-11+
AuxInfo	1/0/N:19,20,21,2,1,18,4,16,17,3,15,5,6,8,9,14,7,10,11,13,12,22,23,24,25/E:(1,2)(12,13)(18,19)(23,24)/rA:47nCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s6;d4s7;s5;d6;d10s11;s7;s13;s8w14;s9;s14;s16s17;;;;d13;s10s19;s11s20;s12s21;s1;s2;s3;s4;s5;s6;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:3.9567,-.5076,0;3.9596,.4979,0;3.0837,-1.0052,0;3.0895,1.006,0;-1.5389,-.6148,0;-1.7978,-2.3304,0;2.2192,-.5026,0;-1.1764,-1.5468,0;2.222,.5029,0;-2.5329,-.4648,0;-2.7917,-2.1804,0;-3.1643,-1.2469,0;1.4241,-1.1362,0;.436,-.9143,0;-.1876,-1.696,0;1.429,1.1418,0;;.4384,.9159,0;-2.2694,1.2471,0;-4.4023,-2.8177,0;-4.5183,-.1667,0;1.6481,-2.1108,0;-2.8953,.4672,0;-3.4131,-2.964,0;-4.1531,-1.0976,0;4.3887,-.7594,0;4.3936,.7462,0;3.0816,-1.5052,0;3.0902,1.506,0;-1.2265,-.2244,0;-1.6145,-2.7956,0;-.005,-2.1615,0;1.2129,1.5927,0;1.821,1.4522,0;-.3915,-.3111,0;-.391,.3116,0;-.0492,1.0264,0;.4381,1.4159,0;-2.6593,1.56,0;-1.8794,.9341,0;-1.9564,1.637,0;-4.4754,-3.3123,0;-4.3292,-2.323,0;-4.8969,-2.7445,0;-4.9838,-.3493,0;-4.0528,.0159,0;-4.7009,.2988,0;
Duplicates	CHEMBL106940;CHEMBL1990833
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106940.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106940.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106940.sdf