CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03941 (4237)

Formula C₁₃H₂₀O

MW 192.3

InChIKey KNDDEFBFJLKPFE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 7

Unbranched_Chain 7

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 4.2

logP 3.9051

PSA 20.23

MR 62.273

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.15871

PM7_Total_Energy_ev -2162.85174

PM7_Electronic_Energy_ev -13056.44494

PM7_Dipole_Debye 1.63244

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.012

PM7_LUMO_Energy_ev 0.064

PM7_COSMO_Area_square_ang 266.83

PM7_COSMO_Volue_cubic_ang 275.41

PM7_Electron_Affinity_ev -0.064

PM7_Ionization_Energy_ev 9.012

PM7_Energy_Gap_ev 9.076

PM7_Global_Hardness_ev 4.538

PM7_Global_Softness_ev 0.22036139268400176

PM7_Chemical_Potential_ev -4.474

PM7_Electronigativity_ev 4.474

PM7_Back_Donation_Energy_ev -1.1345

PM7_Electrophilicity_ev 2.205451300132217

OPENEYE_Name 4-heptylphenol

SMILES c1cc(ccc1CCCCCCC)O

Canonical_SMILES CCCCCCCc1ccc(cc1)O

InChI 1/C13H20O/c1-2-3-4-5-6-7-12-8-10-13(14)11-9-12/h8-11,14H,2-7H2,1H3

InChI_3D 1S/C13H20O/c1-2-3-4-5-6-7-12-8-10-13(14)11-9-12/h8-11,14H,2-7H2,1H3

AuxInfo 1/0/N:7,9,11,13,12,10,8,1,2,3,4,5,6,14/E:(8,9)(10,11)/rA:34nCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7;s8;s9;s10;s11s12;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-7,0;0,-1,0;0,-6,0;0,-2,0;0,-5,0;0,-3,0;0,-4,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-7,0;-.5,-7,0;0,-7.5,0;.5,-1,0;-.5,-1,0;-.5,-6,0;.5,-6,0;.5,-2,0;-.5,-2,0;-.5,-5,0;.5,-5,0;.5,-3,0;-.5,-3,0;-.5,-4,0;.5,-4,0;-.433,3.2604,0;

Duplicates DB03941

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03941.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03941.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03941.sdf

Formula	C₁₃H₂₀O
MW	192.3
InChIKey	KNDDEFBFJLKPFE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	7
Unbranched_Chain	7
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	4.2
logP	3.9051
PSA	20.23
MR	62.273
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.15871
PM7_Total_Energy_ev	-2162.85174
PM7_Electronic_Energy_ev	-13056.44494
PM7_Dipole_Debye	1.63244
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.012
PM7_LUMO_Energy_ev	0.064
PM7_COSMO_Area_square_ang	266.83
PM7_COSMO_Volue_cubic_ang	275.41
PM7_Electron_Affinity_ev	-0.064
PM7_Ionization_Energy_ev	9.012
PM7_Energy_Gap_ev	9.076
PM7_Global_Hardness_ev	4.538
PM7_Global_Softness_ev	0.22036139268400176
PM7_Chemical_Potential_ev	-4.474
PM7_Electronigativity_ev	4.474
PM7_Back_Donation_Energy_ev	-1.1345
PM7_Electrophilicity_ev	2.205451300132217
OPENEYE_Name	4-heptylphenol
SMILES	c1cc(ccc1CCCCCCC)O
Canonical_SMILES	CCCCCCCc1ccc(cc1)O
InChI	1/C13H20O/c1-2-3-4-5-6-7-12-8-10-13(14)11-9-12/h8-11,14H,2-7H2,1H3
InChI_3D	1S/C13H20O/c1-2-3-4-5-6-7-12-8-10-13(14)11-9-12/h8-11,14H,2-7H2,1H3
AuxInfo	1/0/N:7,9,11,13,12,10,8,1,2,3,4,5,6,14/E:(8,9)(10,11)/rA:34nCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7;s8;s9;s10;s11s12;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-7,0;0,-1,0;0,-6,0;0,-2,0;0,-5,0;0,-3,0;0,-4,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-7,0;-.5,-7,0;0,-7.5,0;.5,-1,0;-.5,-1,0;-.5,-6,0;.5,-6,0;.5,-2,0;-.5,-2,0;-.5,-5,0;.5,-5,0;.5,-3,0;-.5,-3,0;-.5,-4,0;.5,-4,0;-.433,3.2604,0;
Duplicates	DB03941
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03941.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03941.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03941.sdf