CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106430 (6777)

Formula C₁₈H₁₆O₂

MW 264.32

InChIKey XFFXKWQGQJLZIW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 38

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 3.91

logP 4.5348

PSA 40.46

MR 83.362

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.08327

PM7_Total_Energy_ev -3017.21897

PM7_Electronic_Energy_ev -21096.41175

PM7_Dipole_Debye 1.54597

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.512

PM7_LUMO_Energy_ev -0.69

PM7_COSMO_Area_square_ang 288.53

PM7_COSMO_Volue_cubic_ang 323.81

PM7_Electron_Affinity_ev 0.69

PM7_Ionization_Energy_ev 8.512

PM7_Energy_Gap_ev 7.822

PM7_Global_Hardness_ev 3.911

PM7_Global_Softness_ev 0.25568908207619534

PM7_Chemical_Potential_ev -4.601

PM7_Electronigativity_ev 4.601

PM7_Back_Donation_Energy_ev -0.97775

PM7_Electrophilicity_ev 2.706366785988238

OPENEYE_Name 4-(1,3-dimethyl-2-naphthyl)benzene-1,2-diol

SMILES c1ccc2c(c1)cc(c(c2C)c3ccc(c(c3)O)O)C

Canonical_SMILES Cc1cc2ccccc2c(c1c1ccc(c(c1)O)O)C

InChI 1/C18H16O2/c1-11-9-13-5-3-4-6-15(13)12(2)18(11)14-7-8-16(19)17(20)10-14/h3-10,19-20H,1-2H3

InChI_3D 1S/C18H16O2/c1-11-9-13-5-3-4-6-15(13)12(2)18(11)14-7-8-16(19)17(20)10-14/h3-10,19-20H,1-2H3

AuxInfo 1/0/N:17,18,1,2,3,4,5,6,7,8,13,14,9,11,10,15,16,12,19,20/rA:36nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d3s7;d4s9;s5d8;s11;d7s12;s10d12;s6;s8d15;s13;s14;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s20;/rC:0,1.0057,0;;.8679,1.5135,0;.8679,-.4978,0;5.8571,-.3743,0;6.7252,-.8707,0;2.6012,1.5124,0;4.9916,-1.8782,0;1.7358,1.0057,0;1.7371,0,0;4.9902,-.873,0;3.4748,.0022,0;3.4735,1.0079,0;2.6038,-.4989,0;6.7266,-1.8759,0;5.8598,-2.3847,0;4.3394,1.5081,0;2.6037,-1.4989,0;7.5947,-2.3721,0;5.8611,-3.3847,0;-.4337,1.2544,0;-.4327,-.2506,0;.8679,2.0135,0;.8677,-.9978,0;5.8564,.1257,0;7.1576,-.6195,0;2.5999,2.0124,0;4.5582,-2.1275,0;4.5895,1.0752,0;4.0893,1.9411,0;4.7723,1.7583,0;3.1037,-1.499,0;2.1037,-1.4988,0;2.6036,-1.9989,0;8.0267,-2.1203,0;6.2944,-3.6341,0;

Duplicates CHEMBL106430

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106430.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106430.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106430.sdf

Formula	C₁₈H₁₆O₂
MW	264.32
InChIKey	XFFXKWQGQJLZIW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	38
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	3.91
logP	4.5348
PSA	40.46
MR	83.362
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.08327
PM7_Total_Energy_ev	-3017.21897
PM7_Electronic_Energy_ev	-21096.41175
PM7_Dipole_Debye	1.54597
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.512
PM7_LUMO_Energy_ev	-0.69
PM7_COSMO_Area_square_ang	288.53
PM7_COSMO_Volue_cubic_ang	323.81
PM7_Electron_Affinity_ev	0.69
PM7_Ionization_Energy_ev	8.512
PM7_Energy_Gap_ev	7.822
PM7_Global_Hardness_ev	3.911
PM7_Global_Softness_ev	0.25568908207619534
PM7_Chemical_Potential_ev	-4.601
PM7_Electronigativity_ev	4.601
PM7_Back_Donation_Energy_ev	-0.97775
PM7_Electrophilicity_ev	2.706366785988238
OPENEYE_Name	4-(1,3-dimethyl-2-naphthyl)benzene-1,2-diol
SMILES	c1ccc2c(c1)cc(c(c2C)c3ccc(c(c3)O)O)C
Canonical_SMILES	Cc1cc2ccccc2c(c1c1ccc(c(c1)O)O)C
InChI	1/C18H16O2/c1-11-9-13-5-3-4-6-15(13)12(2)18(11)14-7-8-16(19)17(20)10-14/h3-10,19-20H,1-2H3
InChI_3D	1S/C18H16O2/c1-11-9-13-5-3-4-6-15(13)12(2)18(11)14-7-8-16(19)17(20)10-14/h3-10,19-20H,1-2H3
AuxInfo	1/0/N:17,18,1,2,3,4,5,6,7,8,13,14,9,11,10,15,16,12,19,20/rA:36nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d3s7;d4s9;s5d8;s11;d7s12;s10d12;s6;s8d15;s13;s14;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s20;/rC:0,1.0057,0;;.8679,1.5135,0;.8679,-.4978,0;5.8571,-.3743,0;6.7252,-.8707,0;2.6012,1.5124,0;4.9916,-1.8782,0;1.7358,1.0057,0;1.7371,0,0;4.9902,-.873,0;3.4748,.0022,0;3.4735,1.0079,0;2.6038,-.4989,0;6.7266,-1.8759,0;5.8598,-2.3847,0;4.3394,1.5081,0;2.6037,-1.4989,0;7.5947,-2.3721,0;5.8611,-3.3847,0;-.4337,1.2544,0;-.4327,-.2506,0;.8679,2.0135,0;.8677,-.9978,0;5.8564,.1257,0;7.1576,-.6195,0;2.5999,2.0124,0;4.5582,-2.1275,0;4.5895,1.0752,0;4.0893,1.9411,0;4.7723,1.7583,0;3.1037,-1.499,0;2.1037,-1.4988,0;2.6036,-1.9989,0;8.0267,-2.1203,0;6.2944,-3.6341,0;
Duplicates	CHEMBL106430
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106430.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106430.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106430.sdf