CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13908 (11686)

Formula C₁₂H₁₈O

MW 178.27

InChIKey CKGWFZQGEQJZIL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 5

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.51

logP 3.4333

PSA 20.23

MR 57.625

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.08325

PM7_Total_Energy_ev -2013.04311

PM7_Electronic_Energy_ev -12088.20445

PM7_Dipole_Debye 1.43042

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.915

PM7_LUMO_Energy_ev 0.19

PM7_COSMO_Area_square_ang 243.26

PM7_COSMO_Volue_cubic_ang 250.76

PM7_Electron_Affinity_ev -0.19

PM7_Ionization_Energy_ev 8.915

PM7_Energy_Gap_ev 9.105

PM7_Global_Hardness_ev 4.5525

PM7_Global_Softness_ev 0.21965952773201539

PM7_Chemical_Potential_ev -4.3625

PM7_Electronigativity_ev 4.3625

PM7_Back_Donation_Energy_ev -1.138125

PM7_Electrophilicity_ev 2.0902148544755628

OPENEYE_Name 5-methyl-2-pentyl-phenol

SMILES c1cc(c(cc1C)O)CCCCC

Canonical_SMILES CCCCCc1ccc(cc1O)C

InChI 1/C12H18O/c1-3-4-5-6-11-8-7-10(2)9-12(11)13/h7-9,13H,3-6H2,1-2H3

InChI_3D 1S/C12H18O/c1-3-4-5-6-11-8-7-10(2)9-12(11)13/h7-9,13H,3-6H2,1-2H3

AuxInfo 1/0/N:8,7,10,12,11,9,1,2,3,4,5,6,13/rA:31nCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;s5;s8;s9;s10s11;s6;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;-5.205,3.9899,0;-1.735,2.0001,0;-4.3375,3.4925,0;-2.6025,2.4976,0;-3.47,2.995,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.9834,.4289,0;2.1654,-.2544,0;1.4822,-.4364,0;-5.4537,3.5562,0;-5.6387,4.2386,0;-4.9563,4.4237,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-4.0888,3.9262,0;-4.5862,3.0587,0;-2.8512,2.0638,0;-2.3538,2.9313,0;-3.2213,3.4288,0;-3.7187,2.5613,0;-.433,3.2604,0;

Duplicates DB13908

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13908.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13908.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13908.sdf

Formula	C₁₂H₁₈O
MW	178.27
InChIKey	CKGWFZQGEQJZIL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	5
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.51
logP	3.4333
PSA	20.23
MR	57.625
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.08325
PM7_Total_Energy_ev	-2013.04311
PM7_Electronic_Energy_ev	-12088.20445
PM7_Dipole_Debye	1.43042
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.915
PM7_LUMO_Energy_ev	0.19
PM7_COSMO_Area_square_ang	243.26
PM7_COSMO_Volue_cubic_ang	250.76
PM7_Electron_Affinity_ev	-0.19
PM7_Ionization_Energy_ev	8.915
PM7_Energy_Gap_ev	9.105
PM7_Global_Hardness_ev	4.5525
PM7_Global_Softness_ev	0.21965952773201539
PM7_Chemical_Potential_ev	-4.3625
PM7_Electronigativity_ev	4.3625
PM7_Back_Donation_Energy_ev	-1.138125
PM7_Electrophilicity_ev	2.0902148544755628
OPENEYE_Name	5-methyl-2-pentyl-phenol
SMILES	c1cc(c(cc1C)O)CCCCC
Canonical_SMILES	CCCCCc1ccc(cc1O)C
InChI	1/C12H18O/c1-3-4-5-6-11-8-7-10(2)9-12(11)13/h7-9,13H,3-6H2,1-2H3
InChI_3D	1S/C12H18O/c1-3-4-5-6-11-8-7-10(2)9-12(11)13/h7-9,13H,3-6H2,1-2H3
AuxInfo	1/0/N:8,7,10,12,11,9,1,2,3,4,5,6,13/rA:31nCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;s5;s8;s9;s10s11;s6;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;-5.205,3.9899,0;-1.735,2.0001,0;-4.3375,3.4925,0;-2.6025,2.4976,0;-3.47,2.995,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.9834,.4289,0;2.1654,-.2544,0;1.4822,-.4364,0;-5.4537,3.5562,0;-5.6387,4.2386,0;-4.9563,4.4237,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-4.0888,3.9262,0;-4.5862,3.0587,0;-2.8512,2.0638,0;-2.3538,2.9313,0;-3.2213,3.4288,0;-3.7187,2.5613,0;-.433,3.2604,0;
Duplicates	DB13908
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13908.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13908.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13908.sdf