CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08100 (7648)

Formula C₁₆H₁₆O

MW 224.3

InChIKey PAHKYLUYTGBFNW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 3

Unbranched_Chain 2

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 4.27

logP 4.1794

PSA 20.23

MR 73.767

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.19249

PM7_Total_Energy_ev -2476.25669

PM7_Electronic_Energy_ev -15734.08087

PM7_Dipole_Debye 1.2628

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.608

PM7_LUMO_Energy_ev -0.364

PM7_COSMO_Area_square_ang 277.84

PM7_COSMO_Volue_cubic_ang 290.82

PM7_Electron_Affinity_ev 0.364

PM7_Ionization_Energy_ev 8.608

PM7_Energy_Gap_ev 8.244

PM7_Global_Hardness_ev 4.122

PM7_Global_Softness_ev 0.242600679281902

PM7_Chemical_Potential_ev -4.486

PM7_Electronigativity_ev 4.486

PM7_Back_Donation_Energy_ev -1.0305

PM7_Electrophilicity_ev 2.4410718098010675

OPENEYE_Name 2,6-dimethyl-4-[(~{E})-styryl]phenol

SMILES c1ccc(cc1)C=Cc2cc(c(c(c2)C)O)C

Canonical_SMILES Cc1cc(/C=C/c2ccccc2)cc(c1O)C

InChI 1/C16H16O/c1-12-10-15(11-13(2)16(12)17)9-8-14-6-4-3-5-7-14/h3-11,17H,1-2H3

InChI_3D 1S/C16H16O/c1-12-10-15(11-13(2)16(12)17)9-8-14-6-4-3-5-7-14/h3-11,17H,1-2H3/b9-8+

AuxInfo 1/0/N:15,16,1,2,3,4,5,13,14,6,7,10,11,8,9,12,17/E:(1,2)(4,5)(6,7)(10,11)(12,13)/rA:33nCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6s7;s6;d7;d10s11;s8;s9w13;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s15;s15;s15;s16;s16;s16;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7335,5.0079,0;.0015,5.0079,0;0,2.0104,0;-.866,4.5104,0;-1.7335,6.0131,0;.0015,6.0131,0;-.866,6.5208,0;0,3.0104,0;-.866,3.5104,0;-2.601,6.5105,0;.869,6.5105,0;-.866,7.5208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1662,4.7573,0;.4341,4.7573,0;.433,3.2604,0;-1.299,3.2604,0;-2.8497,6.0768,0;-2.3523,6.9443,0;-3.0348,6.7593,0;.6202,6.9443,0;1.3027,6.7593,0;1.1177,6.0768,0;-1.299,7.7708,0;

Duplicates DB08100

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08100.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08100.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08100.sdf

Formula	C₁₆H₁₆O
MW	224.3
InChIKey	PAHKYLUYTGBFNW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	3
Unbranched_Chain	2
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	4.27
logP	4.1794
PSA	20.23
MR	73.767
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.19249
PM7_Total_Energy_ev	-2476.25669
PM7_Electronic_Energy_ev	-15734.08087
PM7_Dipole_Debye	1.2628
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.608
PM7_LUMO_Energy_ev	-0.364
PM7_COSMO_Area_square_ang	277.84
PM7_COSMO_Volue_cubic_ang	290.82
PM7_Electron_Affinity_ev	0.364
PM7_Ionization_Energy_ev	8.608
PM7_Energy_Gap_ev	8.244
PM7_Global_Hardness_ev	4.122
PM7_Global_Softness_ev	0.242600679281902
PM7_Chemical_Potential_ev	-4.486
PM7_Electronigativity_ev	4.486
PM7_Back_Donation_Energy_ev	-1.0305
PM7_Electrophilicity_ev	2.4410718098010675
OPENEYE_Name	2,6-dimethyl-4-[(~{E})-styryl]phenol
SMILES	c1ccc(cc1)C=Cc2cc(c(c(c2)C)O)C
Canonical_SMILES	Cc1cc(/C=C/c2ccccc2)cc(c1O)C
InChI	1/C16H16O/c1-12-10-15(11-13(2)16(12)17)9-8-14-6-4-3-5-7-14/h3-11,17H,1-2H3
InChI_3D	1S/C16H16O/c1-12-10-15(11-13(2)16(12)17)9-8-14-6-4-3-5-7-14/h3-11,17H,1-2H3/b9-8+
AuxInfo	1/0/N:15,16,1,2,3,4,5,13,14,6,7,10,11,8,9,12,17/E:(1,2)(4,5)(6,7)(10,11)(12,13)/rA:33nCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6s7;s6;d7;d10s11;s8;s9w13;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s15;s15;s15;s16;s16;s16;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7335,5.0079,0;.0015,5.0079,0;0,2.0104,0;-.866,4.5104,0;-1.7335,6.0131,0;.0015,6.0131,0;-.866,6.5208,0;0,3.0104,0;-.866,3.5104,0;-2.601,6.5105,0;.869,6.5105,0;-.866,7.5208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1662,4.7573,0;.4341,4.7573,0;.433,3.2604,0;-1.299,3.2604,0;-2.8497,6.0768,0;-2.3523,6.9443,0;-3.0348,6.7593,0;.6202,6.9443,0;1.3027,6.7593,0;1.1177,6.0768,0;-1.299,7.7708,0;
Duplicates	DB08100
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08100.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08100.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08100.sdf