CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11254 (9078)

Formula C₁₂H₁₈O₂

MW 194.27

InChIKey WFJIVOKAWHGMBH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 7

Unbranched_Chain 6

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 2.82

logP 3.2206

PSA 40.46

MR 59.489

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.42751

PM7_Total_Energy_ev -2308.30165

PM7_Electronic_Energy_ev -13633.77282

PM7_Dipole_Debye 1.6477

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.935

PM7_LUMO_Energy_ev -0.033

PM7_COSMO_Area_square_ang 253.98

PM7_COSMO_Volue_cubic_ang 263.38

PM7_Electron_Affinity_ev 0.033

PM7_Ionization_Energy_ev 8.935

PM7_Energy_Gap_ev 8.902

PM7_Global_Hardness_ev 4.451

PM7_Global_Softness_ev 0.2246686137946529

PM7_Chemical_Potential_ev -4.484

PM7_Electronigativity_ev 4.484

PM7_Back_Donation_Energy_ev -1.11275

PM7_Electrophilicity_ev 2.2586223320602112

OPENEYE_Name 4-hexylbenzene-1,3-diol

SMILES c1cc(cc(c1CCCCCC)O)O

Canonical_SMILES CCCCCCc1ccc(cc1O)O

InChI 1/C12H18O2/c1-2-3-4-5-6-10-7-8-11(13)9-12(10)14/h7-9,13-14H,2-6H2,1H3

InChI_3D 1S/C12H18O2/c1-2-3-4-5-6-10-7-8-11(13)9-12(10)14/h7-9,13-14H,2-6H2,1H3

AuxInfo 1/0/N:7,9,11,12,10,8,1,2,3,4,5,6,13,14/rA:32nCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;s4;s7;s8;s9;s10s11;s5;s6;s1;s2;s3;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-4.8728,-1.9643,0;-2.3856,2.3732,0;-4.3754,-1.0968,0;-2.8831,1.5057,0;-3.8779,-.2293,0;-3.3805,.6382,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-4.4391,-2.213,0;-5.3066,-1.7155,0;-5.1216,-2.398,0;-2.8194,2.6219,0;-2.1369,2.807,0;-4.8091,-.848,0;-3.9416,-1.3455,0;-2.4493,1.257,0;-3.3168,1.7544,0;-4.3117,.0195,0;-3.4442,-.478,0;-2.9468,.3895,0;-3.8143,.887,0;2.1662,.2456,0;-.433,3.2604,0;

Duplicates DB11254

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11254.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11254.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11254.sdf

Formula	C₁₂H₁₈O₂
MW	194.27
InChIKey	WFJIVOKAWHGMBH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	7
Unbranched_Chain	6
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	2.82
logP	3.2206
PSA	40.46
MR	59.489
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.42751
PM7_Total_Energy_ev	-2308.30165
PM7_Electronic_Energy_ev	-13633.77282
PM7_Dipole_Debye	1.6477
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.935
PM7_LUMO_Energy_ev	-0.033
PM7_COSMO_Area_square_ang	253.98
PM7_COSMO_Volue_cubic_ang	263.38
PM7_Electron_Affinity_ev	0.033
PM7_Ionization_Energy_ev	8.935
PM7_Energy_Gap_ev	8.902
PM7_Global_Hardness_ev	4.451
PM7_Global_Softness_ev	0.2246686137946529
PM7_Chemical_Potential_ev	-4.484
PM7_Electronigativity_ev	4.484
PM7_Back_Donation_Energy_ev	-1.11275
PM7_Electrophilicity_ev	2.2586223320602112
OPENEYE_Name	4-hexylbenzene-1,3-diol
SMILES	c1cc(cc(c1CCCCCC)O)O
Canonical_SMILES	CCCCCCc1ccc(cc1O)O
InChI	1/C12H18O2/c1-2-3-4-5-6-10-7-8-11(13)9-12(10)14/h7-9,13-14H,2-6H2,1H3
InChI_3D	1S/C12H18O2/c1-2-3-4-5-6-10-7-8-11(13)9-12(10)14/h7-9,13-14H,2-6H2,1H3
AuxInfo	1/0/N:7,9,11,12,10,8,1,2,3,4,5,6,13,14/rA:32nCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;s4;s7;s8;s9;s10s11;s5;s6;s1;s2;s3;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-4.8728,-1.9643,0;-2.3856,2.3732,0;-4.3754,-1.0968,0;-2.8831,1.5057,0;-3.8779,-.2293,0;-3.3805,.6382,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-4.4391,-2.213,0;-5.3066,-1.7155,0;-5.1216,-2.398,0;-2.8194,2.6219,0;-2.1369,2.807,0;-4.8091,-.848,0;-3.9416,-1.3455,0;-2.4493,1.257,0;-3.3168,1.7544,0;-4.3117,.0195,0;-3.4442,-.478,0;-2.9468,.3895,0;-3.8143,.887,0;2.1662,.2456,0;-.433,3.2604,0;
Duplicates	DB11254
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11254.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11254.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11254.sdf