CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187030 (2528910)

Formula C₁₉H₁₈O₄

MW 310.35

InChIKey RICKPDMECGKBOP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 2

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 2.88

logP 3.6219

PSA 55.76

MR 88.9145

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.71585

PM7_Total_Energy_ev -3756.66235

PM7_Electronic_Energy_ev -26843.7816

PM7_Dipole_Debye 4.07898

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.703

PM7_LUMO_Energy_ev -0.764

PM7_COSMO_Area_square_ang 331.73

PM7_COSMO_Volue_cubic_ang 368.7

PM7_Electron_Affinity_ev 0.764

PM7_Ionization_Energy_ev 8.703

PM7_Energy_Gap_ev 7.939

PM7_Global_Hardness_ev 3.9695

PM7_Global_Softness_ev 0.25192089683839275

PM7_Chemical_Potential_ev -4.7335

PM7_Electronigativity_ev 4.7335

PM7_Back_Donation_Energy_ev -0.992375

PM7_Electrophilicity_ev 2.8222726099004913

OPENEYE_Name (2~{E})-2-[(3,4-dimethoxyphenyl)methylene]-5-hydroxy-tetralin-1-one

SMILES c1cc2c(c(c1)O)CCC(=Cc3ccc(c(c3)OC)OC)C2=O

Canonical_SMILES COc1cc(ccc1OC)/C=C/1CCc2c(C1=O)cccc2O

InChI 1/C19H18O4/c1-22-17-9-6-12(11-18(17)23-2)10-13-7-8-14-15(19(13)21)4-3-5-16(14)20/h3-6,9-11,20H,7-8H2,1-2H3

InChI_3D 1S/C19H18O4/c1-22-17-9-6-12(11-18(17)23-2)10-13-7-8-14-15(19(13)21)4-3-5-16(14)20/h3-6,9-11,20H,7-8H2,1-2H3/b13-10+

AuxInfo 1/0/N:18,19,1,2,4,3,17,16,5,15,6,8,14,9,7,10,11,12,13,21,20,22,23/rA:41nCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s2;s3d6;d7;d4s9;s5;s6d11;s7;s13;s8w14;s9;s14s16;;;d13;s10;s11s18;s12s19;s1;s2;s3;s4;s5;s6;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s21;/rC:;.8679,-.4978,0;5.2084,1.002,0;0,1.0057,0;6.0723,1.5057,0;6.0781,-.4994,0;1.7371,0,0;5.2069,.002,0;1.7358,1.0057,0;.8679,1.5135,0;6.9435,1.0043,0;6.9508,-.0008,0;2.6038,-.4989,0;3.4748,.0022,0;4.3408,-.4979,0;2.6012,1.5124,0;3.4735,1.0079,0;7.8031,2.508,0;7.8188,-1.4997,0;2.6037,-1.4989,0;.8679,2.5135,0;7.8074,1.508,0;7.8175,-.4997,0;-.4327,-.2506,0;.8677,-.9978,0;4.7751,1.2515,0;-.4337,1.2544,0;6.071,2.0057,0;6.0772,-.9994,0;4.3407,-.9979,0;2.2783,1.8942,0;2.922,1.8959,0;3.6445,1.4777,0;3.966,.9214,0;7.3031,2.5058,0;8.3031,2.5101,0;7.801,3.008,0;7.3188,-1.5004,0;8.3188,-1.499,0;7.8195,-1.9997,0;.4349,2.7635,0;

Duplicates CHEMBL5187030

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187030.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187030.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187030.sdf

Formula	C₁₉H₁₈O₄
MW	310.35
InChIKey	RICKPDMECGKBOP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	2
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	2.88
logP	3.6219
PSA	55.76
MR	88.9145
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.71585
PM7_Total_Energy_ev	-3756.66235
PM7_Electronic_Energy_ev	-26843.7816
PM7_Dipole_Debye	4.07898
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.703
PM7_LUMO_Energy_ev	-0.764
PM7_COSMO_Area_square_ang	331.73
PM7_COSMO_Volue_cubic_ang	368.7
PM7_Electron_Affinity_ev	0.764
PM7_Ionization_Energy_ev	8.703
PM7_Energy_Gap_ev	7.939
PM7_Global_Hardness_ev	3.9695
PM7_Global_Softness_ev	0.25192089683839275
PM7_Chemical_Potential_ev	-4.7335
PM7_Electronigativity_ev	4.7335
PM7_Back_Donation_Energy_ev	-0.992375
PM7_Electrophilicity_ev	2.8222726099004913
OPENEYE_Name	(2~{E})-2-[(3,4-dimethoxyphenyl)methylene]-5-hydroxy-tetralin-1-one
SMILES	c1cc2c(c(c1)O)CCC(=Cc3ccc(c(c3)OC)OC)C2=O
Canonical_SMILES	COc1cc(ccc1OC)/C=C/1CCc2c(C1=O)cccc2O
InChI	1/C19H18O4/c1-22-17-9-6-12(11-18(17)23-2)10-13-7-8-14-15(19(13)21)4-3-5-16(14)20/h3-6,9-11,20H,7-8H2,1-2H3
InChI_3D	1S/C19H18O4/c1-22-17-9-6-12(11-18(17)23-2)10-13-7-8-14-15(19(13)21)4-3-5-16(14)20/h3-6,9-11,20H,7-8H2,1-2H3/b13-10+
AuxInfo	1/0/N:18,19,1,2,4,3,17,16,5,15,6,8,14,9,7,10,11,12,13,21,20,22,23/rA:41nCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s2;s3d6;d7;d4s9;s5;s6d11;s7;s13;s8w14;s9;s14s16;;;d13;s10;s11s18;s12s19;s1;s2;s3;s4;s5;s6;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s21;/rC:;.8679,-.4978,0;5.2084,1.002,0;0,1.0057,0;6.0723,1.5057,0;6.0781,-.4994,0;1.7371,0,0;5.2069,.002,0;1.7358,1.0057,0;.8679,1.5135,0;6.9435,1.0043,0;6.9508,-.0008,0;2.6038,-.4989,0;3.4748,.0022,0;4.3408,-.4979,0;2.6012,1.5124,0;3.4735,1.0079,0;7.8031,2.508,0;7.8188,-1.4997,0;2.6037,-1.4989,0;.8679,2.5135,0;7.8074,1.508,0;7.8175,-.4997,0;-.4327,-.2506,0;.8677,-.9978,0;4.7751,1.2515,0;-.4337,1.2544,0;6.071,2.0057,0;6.0772,-.9994,0;4.3407,-.9979,0;2.2783,1.8942,0;2.922,1.8959,0;3.6445,1.4777,0;3.966,.9214,0;7.3031,2.5058,0;8.3031,2.5101,0;7.801,3.008,0;7.3188,-1.5004,0;8.3188,-1.499,0;7.8195,-1.9997,0;.4349,2.7635,0;
Duplicates	CHEMBL5187030
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187030.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187030.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187030.sdf