CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193548 (2536052)

Formula C₂₁H₂₀O₂

MW 304.39

InChIKey YAFTVRBRLIZDDC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.5

logP 4.3697

PSA 26.3

MR 94.476

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.54146

PM7_Total_Energy_ev -3439.03409

PM7_Electronic_Energy_ev -25233.12436

PM7_Dipole_Debye 2.3195

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.574

PM7_LUMO_Energy_ev -0.588

PM7_COSMO_Area_square_ang 347.8

PM7_COSMO_Volue_cubic_ang 384.76

PM7_Electron_Affinity_ev 0.588

PM7_Ionization_Energy_ev 9.574

PM7_Energy_Gap_ev 8.986

PM7_Global_Hardness_ev 4.493

PM7_Global_Softness_ev 0.22256843979523702

PM7_Chemical_Potential_ev -5.081

PM7_Electronigativity_ev 5.081

PM7_Back_Donation_Energy_ev -1.12325

PM7_Electrophilicity_ev 2.872975851324282

OPENEYE_Name (3~{E},5~{E})-3,5-bis(m-tolylmethylene)tetrahydropyran-4-one

SMILES c1cc(cc(c1)C)C=C2C(=O)C(=Cc3cccc(c3)C)COC2

Canonical_SMILES Cc1cccc(c1)/C=C/1COC/C(=Cc2cccc(c2)C)/C1=O

InChI 1/C21H20O2/c1-15-5-3-7-17(9-15)11-19-13-23-14-20(21(19)22)12-18-8-4-6-16(2)10-18/h3-12H,13-14H2,1-2H3

InChI_3D 1S/C21H20O2/c1-15-5-3-7-17(9-15)11-19-13-23-14-20(21(19)22)12-18-8-4-6-16(2)10-18/h3-12H,13-14H2,1-2H3/b19-11+,20-12+

AuxInfo 1/0/N:20,21,1,2,5,6,3,4,7,8,16,17,18,19,11,12,9,10,14,15,13,22,23/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/rA:43nCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3d7;s4d8;d5s7;d6s8;;s13;s13;s9w14;s10w15;s14;s15;s11;s12;d13;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:-4.1171,2.3716,0;4.1171,2.3716,0;-3.2525,1.8691,0;3.2525,1.8691,0;-4.9876,1.869,0;4.9876,1.869,0;-4.1201,.3664,0;4.1201,.3664,0;-3.2496,.869,0;3.2496,.869,0;-4.9936,.8639,0;4.9936,.8639,0;;-.8675,.4975,0;.8675,.4975,0;-1.7328,-.0038,0;1.7328,-.0038,0;-.8675,1.5027,0;.8675,1.5027,0;-5.8596,.3639,0;5.8596,.3639,0;0,-1,0;0,2.0104,0;-4.1164,2.8716,0;4.1164,2.8716,0;-2.8195,2.1191,0;2.8195,2.1191,0;-5.4199,2.1203,0;5.4199,2.1203,0;-4.1187,-.1336,0;4.1187,-.1336,0;-1.7321,-.5038,0;1.7321,-.5038,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-5.6096,-.0691,0;-6.1096,.7969,0;-6.2926,.1139,0;6.1096,.7969,0;5.6096,-.0691,0;6.2926,.1139,0;

Duplicates CHEMBL5193548

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193548.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193548.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193548.sdf

Formula	C₂₁H₂₀O₂
MW	304.39
InChIKey	YAFTVRBRLIZDDC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.5
logP	4.3697
PSA	26.3
MR	94.476
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.54146
PM7_Total_Energy_ev	-3439.03409
PM7_Electronic_Energy_ev	-25233.12436
PM7_Dipole_Debye	2.3195
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.574
PM7_LUMO_Energy_ev	-0.588
PM7_COSMO_Area_square_ang	347.8
PM7_COSMO_Volue_cubic_ang	384.76
PM7_Electron_Affinity_ev	0.588
PM7_Ionization_Energy_ev	9.574
PM7_Energy_Gap_ev	8.986
PM7_Global_Hardness_ev	4.493
PM7_Global_Softness_ev	0.22256843979523702
PM7_Chemical_Potential_ev	-5.081
PM7_Electronigativity_ev	5.081
PM7_Back_Donation_Energy_ev	-1.12325
PM7_Electrophilicity_ev	2.872975851324282
OPENEYE_Name	(3~{E},5~{E})-3,5-bis(m-tolylmethylene)tetrahydropyran-4-one
SMILES	c1cc(cc(c1)C)C=C2C(=O)C(=Cc3cccc(c3)C)COC2
Canonical_SMILES	Cc1cccc(c1)/C=C/1COC/C(=Cc2cccc(c2)C)/C1=O
InChI	1/C21H20O2/c1-15-5-3-7-17(9-15)11-19-13-23-14-20(21(19)22)12-18-8-4-6-16(2)10-18/h3-12H,13-14H2,1-2H3
InChI_3D	1S/C21H20O2/c1-15-5-3-7-17(9-15)11-19-13-23-14-20(21(19)22)12-18-8-4-6-16(2)10-18/h3-12H,13-14H2,1-2H3/b19-11+,20-12+
AuxInfo	1/0/N:20,21,1,2,5,6,3,4,7,8,16,17,18,19,11,12,9,10,14,15,13,22,23/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/rA:43nCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3d7;s4d8;d5s7;d6s8;;s13;s13;s9w14;s10w15;s14;s15;s11;s12;d13;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:-4.1171,2.3716,0;4.1171,2.3716,0;-3.2525,1.8691,0;3.2525,1.8691,0;-4.9876,1.869,0;4.9876,1.869,0;-4.1201,.3664,0;4.1201,.3664,0;-3.2496,.869,0;3.2496,.869,0;-4.9936,.8639,0;4.9936,.8639,0;;-.8675,.4975,0;.8675,.4975,0;-1.7328,-.0038,0;1.7328,-.0038,0;-.8675,1.5027,0;.8675,1.5027,0;-5.8596,.3639,0;5.8596,.3639,0;0,-1,0;0,2.0104,0;-4.1164,2.8716,0;4.1164,2.8716,0;-2.8195,2.1191,0;2.8195,2.1191,0;-5.4199,2.1203,0;5.4199,2.1203,0;-4.1187,-.1336,0;4.1187,-.1336,0;-1.7321,-.5038,0;1.7321,-.5038,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-5.6096,-.0691,0;-6.1096,.7969,0;-6.2926,.1139,0;6.1096,.7969,0;5.6096,-.0691,0;6.2926,.1139,0;
Duplicates	CHEMBL5193548
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193548.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193548.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193548.sdf