CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106044 (6338)

Formula C₁₉H₁₈O₂

MW 278.35

InChIKey CPCKFCUIHJALMK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.21

logP 4.8432

PSA 40.46

MR 88.328

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.18145

PM7_Total_Energy_ev -3167.3903

PM7_Electronic_Energy_ev -22786.4589

PM7_Dipole_Debye 2.79018

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.473

PM7_LUMO_Energy_ev -0.778

PM7_COSMO_Area_square_ang 307.23

PM7_COSMO_Volue_cubic_ang 346.95

PM7_Electron_Affinity_ev 0.778

PM7_Ionization_Energy_ev 8.473

PM7_Energy_Gap_ev 7.695

PM7_Global_Hardness_ev 3.8475

PM7_Global_Softness_ev 0.2599090318388564

PM7_Chemical_Potential_ev -4.6255

PM7_Electronigativity_ev 4.6255

PM7_Back_Donation_Energy_ev -0.961875

PM7_Electrophilicity_ev 2.780409389213775

OPENEYE_Name 5,7-dimethyl-6-(p-tolyl)naphthalene-2,3-diol

SMILES c1cc(ccc1c2c(cc3cc(c(cc3c2C)O)O)C)C

Canonical_SMILES Cc1ccc(cc1)c1c(C)cc2c(c1C)cc(c(c2)O)O

InChI 1/C19H18O2/c1-11-4-6-14(7-5-11)19-12(2)8-15-9-17(20)18(21)10-16(15)13(19)3/h4-10,20-21H,1-3H3

InChI_3D 1S/C19H18O2/c1-11-4-6-14(7-5-11)19-12(2)8-15-9-17(20)18(21)10-16(15)13(19)3/h4-10,20-21H,1-3H3

AuxInfo 1/0/N:17,18,19,3,4,1,2,5,6,7,12,13,14,10,8,9,15,16,11,20,21/E:(4,5)(6,7)/rA:39nCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5s6;s7s8;s1d2;s10;s3d4;s5d11;d9s11;d6;d7s15;s12;s13;s14;s15;s16;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;/rC:-1.7306,.9982,0;-.8675,2.5032,0;-2.6026,1.4982,0;-1.7394,3.0033,0;.8679,-.4978,0;2.6038,-.4989,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;-.8675,1.5032,0;0,1.0057,0;-2.6114,2.5034,0;;.8679,1.5135,0;3.4748,.0022,0;3.4735,1.0079,0;-3.4789,3.0008,0;-1.5143,-.8772,0;.8679,2.5135,0;4.3408,-.4979,0;4.3394,1.5081,0;-1.7284,.4982,0;-.4348,2.7538,0;-3.0341,1.2457,0;-1.7394,3.5033,0;.8677,-.9978,0;2.6037,-.9989,0;2.5999,2.0124,0;-3.7276,2.5671,0;-3.2301,3.4346,0;-3.9126,3.2496,0;-1.2637,-1.3098,0;-1.7649,-.4445,0;-1.947,-1.1278,0;.3679,2.5135,0;1.3679,2.5135,0;.8679,3.0135,0;4.7738,-.248,0;4.3393,2.0081,0;

Duplicates CHEMBL106044

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106044.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106044.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106044.sdf

Formula	C₁₉H₁₈O₂
MW	278.35
InChIKey	CPCKFCUIHJALMK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.21
logP	4.8432
PSA	40.46
MR	88.328
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.18145
PM7_Total_Energy_ev	-3167.3903
PM7_Electronic_Energy_ev	-22786.4589
PM7_Dipole_Debye	2.79018
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.473
PM7_LUMO_Energy_ev	-0.778
PM7_COSMO_Area_square_ang	307.23
PM7_COSMO_Volue_cubic_ang	346.95
PM7_Electron_Affinity_ev	0.778
PM7_Ionization_Energy_ev	8.473
PM7_Energy_Gap_ev	7.695
PM7_Global_Hardness_ev	3.8475
PM7_Global_Softness_ev	0.2599090318388564
PM7_Chemical_Potential_ev	-4.6255
PM7_Electronigativity_ev	4.6255
PM7_Back_Donation_Energy_ev	-0.961875
PM7_Electrophilicity_ev	2.780409389213775
OPENEYE_Name	5,7-dimethyl-6-(p-tolyl)naphthalene-2,3-diol
SMILES	c1cc(ccc1c2c(cc3cc(c(cc3c2C)O)O)C)C
Canonical_SMILES	Cc1ccc(cc1)c1c(C)cc2c(c1C)cc(c(c2)O)O
InChI	1/C19H18O2/c1-11-4-6-14(7-5-11)19-12(2)8-15-9-17(20)18(21)10-16(15)13(19)3/h4-10,20-21H,1-3H3
InChI_3D	1S/C19H18O2/c1-11-4-6-14(7-5-11)19-12(2)8-15-9-17(20)18(21)10-16(15)13(19)3/h4-10,20-21H,1-3H3
AuxInfo	1/0/N:17,18,19,3,4,1,2,5,6,7,12,13,14,10,8,9,15,16,11,20,21/E:(4,5)(6,7)/rA:39nCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5s6;s7s8;s1d2;s10;s3d4;s5d11;d9s11;d6;d7s15;s12;s13;s14;s15;s16;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;/rC:-1.7306,.9982,0;-.8675,2.5032,0;-2.6026,1.4982,0;-1.7394,3.0033,0;.8679,-.4978,0;2.6038,-.4989,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;-.8675,1.5032,0;0,1.0057,0;-2.6114,2.5034,0;;.8679,1.5135,0;3.4748,.0022,0;3.4735,1.0079,0;-3.4789,3.0008,0;-1.5143,-.8772,0;.8679,2.5135,0;4.3408,-.4979,0;4.3394,1.5081,0;-1.7284,.4982,0;-.4348,2.7538,0;-3.0341,1.2457,0;-1.7394,3.5033,0;.8677,-.9978,0;2.6037,-.9989,0;2.5999,2.0124,0;-3.7276,2.5671,0;-3.2301,3.4346,0;-3.9126,3.2496,0;-1.2637,-1.3098,0;-1.7649,-.4445,0;-1.947,-1.1278,0;.3679,2.5135,0;1.3679,2.5135,0;.8679,3.0135,0;4.7738,-.248,0;4.3393,2.0081,0;
Duplicates	CHEMBL106044
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106044.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106044.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106044.sdf