CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07485 (6933)

Formula C₁₈H₂₀O₂

MW 268.35

InChIKey SDDLEVPIDBLVHC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 4

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 4.15

logP 4.348

PSA 40.46

MR 81.745

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.76529

PM7_Total_Energy_ev -3071.43139

PM7_Electronic_Energy_ev -22817.78627

PM7_Dipole_Debye 0.43097

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.901

PM7_LUMO_Energy_ev 0.052

PM7_COSMO_Area_square_ang 290.5

PM7_COSMO_Volue_cubic_ang 339.06

PM7_Electron_Affinity_ev -0.052

PM7_Ionization_Energy_ev 8.901

PM7_Energy_Gap_ev 8.953

PM7_Global_Hardness_ev 4.4765

PM7_Global_Softness_ev 0.22338880822070814

PM7_Chemical_Potential_ev -4.4245

PM7_Electronigativity_ev 4.4245

PM7_Back_Donation_Energy_ev -1.119125

PM7_Electrophilicity_ev 2.186552021668714

OPENEYE_Name 4-[1-(4-hydroxyphenyl)cyclohexyl]phenol

SMILES c1cc(ccc1C2(CCCCC2)c3ccc(cc3)O)O

Canonical_SMILES Oc1ccc(cc1)C1(CCCCC1)c1ccc(cc1)O

InChI 1/C18H20O2/c19-16-8-4-14(5-9-16)18(12-2-1-3-13-18)15-6-10-17(20)11-7-15/h4-11,19-20H,1-3,12-13H2

InChI_3D 1S/C18H20O2/c19-16-8-4-14(5-9-16)18(12-2-1-3-13-18)15-6-10-17(20)11-7-15/h4-11,19-20H,1-3,12-13H2

AuxInfo 1/0/N:13,14,15,1,2,3,4,5,6,7,8,16,17,9,10,11,12,18,19,20/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(16,17)(19,20)/rA:40nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;s13;s13;s14;s15;s9s10s16s17;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s20;/rC:-.8675,.4975,0;.8675,.4975,0;2.0676,-.5135,0;2.3622,-2.2233,0;-.8675,1.5027,0;.8675,1.5027,0;3.0582,-.3429,0;3.3528,-2.0527,0;;1.7246,-1.4529,0;0,2.0104,0;3.7058,-1.1116,0;-1.2953,-3.2875,0;-1.6382,-2.3481,0;-.3113,-3.466,0;-.9906,-1.5794,0;.3363,-2.6972,0;0,-1.75,0;0,3.0104,0;4.6913,-.9418,0;-1.3001,.2469,0;1.3001,.2469,0;1.7472,-.1297,0;2.1886,-2.6923,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.2297,.1268,0;3.6715,-2.4379,0;-1.2968,-3.7875,0;-1.7878,-3.3738,0;-2.0712,-2.5981,0;-1.9592,-1.9648,0;.121,-3.7172,0;-.4841,-3.9351,0;-1.4236,-1.3294,0;-.8205,-1.1092,0;.7708,-2.4498,0;.6562,-3.0815,0;-.433,3.2604,0;4.8642,-.4726,0;

Duplicates DB07485

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07485.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07485.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07485.sdf

Formula	C₁₈H₂₀O₂
MW	268.35
InChIKey	SDDLEVPIDBLVHC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	4
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	4.15
logP	4.348
PSA	40.46
MR	81.745
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.76529
PM7_Total_Energy_ev	-3071.43139
PM7_Electronic_Energy_ev	-22817.78627
PM7_Dipole_Debye	0.43097
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.901
PM7_LUMO_Energy_ev	0.052
PM7_COSMO_Area_square_ang	290.5
PM7_COSMO_Volue_cubic_ang	339.06
PM7_Electron_Affinity_ev	-0.052
PM7_Ionization_Energy_ev	8.901
PM7_Energy_Gap_ev	8.953
PM7_Global_Hardness_ev	4.4765
PM7_Global_Softness_ev	0.22338880822070814
PM7_Chemical_Potential_ev	-4.4245
PM7_Electronigativity_ev	4.4245
PM7_Back_Donation_Energy_ev	-1.119125
PM7_Electrophilicity_ev	2.186552021668714
OPENEYE_Name	4-[1-(4-hydroxyphenyl)cyclohexyl]phenol
SMILES	c1cc(ccc1C2(CCCCC2)c3ccc(cc3)O)O
Canonical_SMILES	Oc1ccc(cc1)C1(CCCCC1)c1ccc(cc1)O
InChI	1/C18H20O2/c19-16-8-4-14(5-9-16)18(12-2-1-3-13-18)15-6-10-17(20)11-7-15/h4-11,19-20H,1-3,12-13H2
InChI_3D	1S/C18H20O2/c19-16-8-4-14(5-9-16)18(12-2-1-3-13-18)15-6-10-17(20)11-7-15/h4-11,19-20H,1-3,12-13H2
AuxInfo	1/0/N:13,14,15,1,2,3,4,5,6,7,8,16,17,9,10,11,12,18,19,20/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(16,17)(19,20)/rA:40nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;s13;s13;s14;s15;s9s10s16s17;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s20;/rC:-.8675,.4975,0;.8675,.4975,0;2.0676,-.5135,0;2.3622,-2.2233,0;-.8675,1.5027,0;.8675,1.5027,0;3.0582,-.3429,0;3.3528,-2.0527,0;;1.7246,-1.4529,0;0,2.0104,0;3.7058,-1.1116,0;-1.2953,-3.2875,0;-1.6382,-2.3481,0;-.3113,-3.466,0;-.9906,-1.5794,0;.3363,-2.6972,0;0,-1.75,0;0,3.0104,0;4.6913,-.9418,0;-1.3001,.2469,0;1.3001,.2469,0;1.7472,-.1297,0;2.1886,-2.6923,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.2297,.1268,0;3.6715,-2.4379,0;-1.2968,-3.7875,0;-1.7878,-3.3738,0;-2.0712,-2.5981,0;-1.9592,-1.9648,0;.121,-3.7172,0;-.4841,-3.9351,0;-1.4236,-1.3294,0;-.8205,-1.1092,0;.7708,-2.4498,0;.6562,-3.0815,0;-.433,3.2604,0;4.8642,-.4726,0;
Duplicates	DB07485
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07485.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07485.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07485.sdf