CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193393 (2535889)

Formula C₁₉H₂₄O₂

MW 284.4

InChIKey DVBKHJCVEISPEN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.22

logP 4.0987

PSA 40.46

MR 87.9218

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.64767

PM7_Total_Energy_ev -3248.72982

PM7_Electronic_Energy_ev -23021.45406

PM7_Dipole_Debye 0.91731

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.102

PM7_LUMO_Energy_ev -0.021

PM7_COSMO_Area_square_ang 350.68

PM7_COSMO_Volue_cubic_ang 385.46

PM7_Electron_Affinity_ev 0.021

PM7_Ionization_Energy_ev 9.102

PM7_Energy_Gap_ev 9.081

PM7_Global_Hardness_ev 4.5405

PM7_Global_Softness_ev 0.22024006166721727

PM7_Chemical_Potential_ev -4.5615

PM7_Electronigativity_ev 4.5615

PM7_Back_Donation_Energy_ev -1.135125

PM7_Electrophilicity_ev 2.291298562933598

OPENEYE_Name 4-[(5~{S})-5-hydroxy-7-phenyl-heptyl]phenol

SMILES c1ccc(cc1)CCC(CCCCc2ccc(cc2)O)O

Canonical_SMILES O[C@H](CCc1ccccc1)CCCCc1ccc(cc1)O

InChI 1/C19H24O2/c20-18(13-10-16-6-2-1-3-7-16)9-5-4-8-17-11-14-19(21)15-12-17/h1-3,6-7,11-12,14-15,18,20-21H,4-5,8-10,13H2

InChI_3D 1S/C19H24O2/c20-18(13-10-16-6-2-1-3-7-16)9-5-4-8-17-11-14-19(21)15-12-17/h1-3,6-7,11-12,14-15,18,20-21H,4-5,8-10,13H2/t18-/m0/s1

AuxInfo 1/0/N:1,2,3,15,17,4,5,14,18,13,6,7,16,8,9,10,11,19,12,21,20/E:(2,3)(6,7)(11,12)(14,15)/rA:45cCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;s11;s14;s13;s15;s17;s16s18;s12;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,10.5079,0;.8675,10.5079,0;-.8675,11.5131,0;.8675,11.5131,0;0,2.0104,0;0,10.0104,0;0,12.0208,0;0,3.0104,0;0,9.0104,0;0,8.0104,0;0,4.0104,0;0,7.0104,0;0,6.0104,0;0,5.0104,0;0,13.0208,0;-1,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3002,10.2573,0;1.3001,10.2573,0;-1.3012,11.7618,0;1.3012,11.7618,0;-.5,3.0104,0;.5,3.0104,0;.5,9.0104,0;-.5,9.0104,0;.5,8.0104,0;-.5,8.0104,0;-.5,4.0104,0;.5,4.0104,0;.5,7.0104,0;-.5,7.0104,0;.5,6.0104,0;-.5,6.0104,0;.5,5.0104,0;-.433,13.2708,0;-1.25,4.5774,0;

Duplicates CHEMBL5193393

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193393.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193393.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193393.sdf

Formula	C₁₉H₂₄O₂
MW	284.4
InChIKey	DVBKHJCVEISPEN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.22
logP	4.0987
PSA	40.46
MR	87.9218
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.64767
PM7_Total_Energy_ev	-3248.72982
PM7_Electronic_Energy_ev	-23021.45406
PM7_Dipole_Debye	0.91731
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.102
PM7_LUMO_Energy_ev	-0.021
PM7_COSMO_Area_square_ang	350.68
PM7_COSMO_Volue_cubic_ang	385.46
PM7_Electron_Affinity_ev	0.021
PM7_Ionization_Energy_ev	9.102
PM7_Energy_Gap_ev	9.081
PM7_Global_Hardness_ev	4.5405
PM7_Global_Softness_ev	0.22024006166721727
PM7_Chemical_Potential_ev	-4.5615
PM7_Electronigativity_ev	4.5615
PM7_Back_Donation_Energy_ev	-1.135125
PM7_Electrophilicity_ev	2.291298562933598
OPENEYE_Name	4-[(5~{S})-5-hydroxy-7-phenyl-heptyl]phenol
SMILES	c1ccc(cc1)CCC(CCCCc2ccc(cc2)O)O
Canonical_SMILES	O[C@H](CCc1ccccc1)CCCCc1ccc(cc1)O
InChI	1/C19H24O2/c20-18(13-10-16-6-2-1-3-7-16)9-5-4-8-17-11-14-19(21)15-12-17/h1-3,6-7,11-12,14-15,18,20-21H,4-5,8-10,13H2
InChI_3D	1S/C19H24O2/c20-18(13-10-16-6-2-1-3-7-16)9-5-4-8-17-11-14-19(21)15-12-17/h1-3,6-7,11-12,14-15,18,20-21H,4-5,8-10,13H2/t18-/m0/s1
AuxInfo	1/0/N:1,2,3,15,17,4,5,14,18,13,6,7,16,8,9,10,11,19,12,21,20/E:(2,3)(6,7)(11,12)(14,15)/rA:45cCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;s11;s14;s13;s15;s17;s16s18;s12;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,10.5079,0;.8675,10.5079,0;-.8675,11.5131,0;.8675,11.5131,0;0,2.0104,0;0,10.0104,0;0,12.0208,0;0,3.0104,0;0,9.0104,0;0,8.0104,0;0,4.0104,0;0,7.0104,0;0,6.0104,0;0,5.0104,0;0,13.0208,0;-1,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3002,10.2573,0;1.3001,10.2573,0;-1.3012,11.7618,0;1.3012,11.7618,0;-.5,3.0104,0;.5,3.0104,0;.5,9.0104,0;-.5,9.0104,0;.5,8.0104,0;-.5,8.0104,0;-.5,4.0104,0;.5,4.0104,0;.5,7.0104,0;-.5,7.0104,0;.5,6.0104,0;-.5,6.0104,0;.5,5.0104,0;-.433,13.2708,0;-1.25,4.5774,0;
Duplicates	CHEMBL5193393
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193393.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193393.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193393.sdf