CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105529_s0 (5735)

Formula C₂₀H₁₈O₂

MW 290.36

InChIKey XPOQHJRCIITERH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.15

logP 2.776

PSA 40.46

MR 89.2996

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 61.01579

PM7_Total_Energy_ev -3286.86143

PM7_Electronic_Energy_ev -24629.46444

PM7_Dipole_Debye 2.95756

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.376

PM7_LUMO_Energy_ev 0.044

PM7_COSMO_Area_square_ang 318.49

PM7_COSMO_Volue_cubic_ang 385.35

PM7_Electron_Affinity_ev -0.044

PM7_Ionization_Energy_ev 9.376

PM7_Energy_Gap_ev 9.42

PM7_Global_Hardness_ev 4.71

PM7_Global_Softness_ev 0.21231422505307856

PM7_Chemical_Potential_ev -4.666

PM7_Electronigativity_ev 4.666

PM7_Back_Donation_Energy_ev -1.1775

PM7_Electrophilicity_ev 2.3112055201698514

OPENEYE_Name (3~{S})-1-[2-[2-(hydroxymethyl)phenyl]phenyl]hepta-4,6-diyn-3-ol

SMILES C#CC#CC(CCc1ccccc1c2ccccc2CO)O

Canonical_SMILES C#CC#C[C@H](CCc1ccccc1c1ccccc1CO)O

InChI 1/C20H18O2/c1-2-3-10-18(22)14-13-16-8-4-6-11-19(16)20-12-7-5-9-17(20)15-21/h1,4-9,11-12,18,21-22H,13-15H2

InChI_3D 1S/C20H18O2/c1-2-3-10-18(22)14-13-16-8-4-6-11-19(16)20-12-7-5-9-17(20)15-21/h1,4-9,11-12,18,21-22H,13-15H2/t18-/m1/s1

AuxInfo 1/0/N:1,2,3,7,8,5,6,11,12,4,9,10,17,19,18,15,16,20,13,14,21,22/rA:40cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:t1;s2;t3;;;d5;d6;s5;s6;s7;s8;d9;d10s13;d11s13;d12s14;s15;s16;s17;s4s19;s18;s20;s1;s5;s6;s7;s8;s9;s10;s11;s12;s17;s17;s18;s18;s19;s19;s20;s21;s22;/rC:0,9.0104,0;0,8.0104,0;0,7.0104,0;0,6.0104,0;;3.2531,3.8759,0;-.8675,.4975,0;4.1206,3.3784,0;.8675,.4975,0;2.3856,3.3784,0;-.8675,1.5027,0;4.1206,2.3732,0;.8675,1.5027,0;2.3856,2.3732,0;0,2.0104,0;3.2531,1.8655,0;0,3.0104,0;3.2531,.8655,0;0,4.0104,0;0,5.0104,0;3.2531,-.1345,0;1,5.0104,0;0,9.5104,0;0,-.5,0;3.2531,4.3759,0;-1.3001,.2469,0;4.5533,3.6291,0;1.3001,.2469,0;1.953,3.6291,0;-1.3012,1.7514,0;4.5544,2.1245,0;-.5,3.0104,0;.5,3.0104,0;3.7531,.8655,0;2.7531,.8655,0;-.5,4.0104,0;.5,4.0104,0;-.5,5.0104,0;3.6861,-.3845,0;1.25,5.4434,0;

Duplicates CHEMBL105529_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105529_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105529_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105529_s0.sdf

Formula	C₂₀H₁₈O₂
MW	290.36
InChIKey	XPOQHJRCIITERH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.15
logP	2.776
PSA	40.46
MR	89.2996
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	61.01579
PM7_Total_Energy_ev	-3286.86143
PM7_Electronic_Energy_ev	-24629.46444
PM7_Dipole_Debye	2.95756
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.376
PM7_LUMO_Energy_ev	0.044
PM7_COSMO_Area_square_ang	318.49
PM7_COSMO_Volue_cubic_ang	385.35
PM7_Electron_Affinity_ev	-0.044
PM7_Ionization_Energy_ev	9.376
PM7_Energy_Gap_ev	9.42
PM7_Global_Hardness_ev	4.71
PM7_Global_Softness_ev	0.21231422505307856
PM7_Chemical_Potential_ev	-4.666
PM7_Electronigativity_ev	4.666
PM7_Back_Donation_Energy_ev	-1.1775
PM7_Electrophilicity_ev	2.3112055201698514
OPENEYE_Name	(3~{S})-1-[2-[2-(hydroxymethyl)phenyl]phenyl]hepta-4,6-diyn-3-ol
SMILES	C#CC#CC(CCc1ccccc1c2ccccc2CO)O
Canonical_SMILES	C#CC#C[C@H](CCc1ccccc1c1ccccc1CO)O
InChI	1/C20H18O2/c1-2-3-10-18(22)14-13-16-8-4-6-11-19(16)20-12-7-5-9-17(20)15-21/h1,4-9,11-12,18,21-22H,13-15H2
InChI_3D	1S/C20H18O2/c1-2-3-10-18(22)14-13-16-8-4-6-11-19(16)20-12-7-5-9-17(20)15-21/h1,4-9,11-12,18,21-22H,13-15H2/t18-/m1/s1
AuxInfo	1/0/N:1,2,3,7,8,5,6,11,12,4,9,10,17,19,18,15,16,20,13,14,21,22/rA:40cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:t1;s2;t3;;;d5;d6;s5;s6;s7;s8;d9;d10s13;d11s13;d12s14;s15;s16;s17;s4s19;s18;s20;s1;s5;s6;s7;s8;s9;s10;s11;s12;s17;s17;s18;s18;s19;s19;s20;s21;s22;/rC:0,9.0104,0;0,8.0104,0;0,7.0104,0;0,6.0104,0;;3.2531,3.8759,0;-.8675,.4975,0;4.1206,3.3784,0;.8675,.4975,0;2.3856,3.3784,0;-.8675,1.5027,0;4.1206,2.3732,0;.8675,1.5027,0;2.3856,2.3732,0;0,2.0104,0;3.2531,1.8655,0;0,3.0104,0;3.2531,.8655,0;0,4.0104,0;0,5.0104,0;3.2531,-.1345,0;1,5.0104,0;0,9.5104,0;0,-.5,0;3.2531,4.3759,0;-1.3001,.2469,0;4.5533,3.6291,0;1.3001,.2469,0;1.953,3.6291,0;-1.3012,1.7514,0;4.5544,2.1245,0;-.5,3.0104,0;.5,3.0104,0;3.7531,.8655,0;2.7531,.8655,0;-.5,4.0104,0;.5,4.0104,0;-.5,5.0104,0;3.6861,-.3845,0;1.25,5.4434,0;
Duplicates	CHEMBL105529_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105529_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105529_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105529_s0.sdf