CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03301 (3578)

Formula C₁₀H₁₂O

MW 148.2

InChIKey WREVCRYZAWNLRZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 3

Unbranched_Chain 3

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 2.35

logP 2.4291

PSA 20.23

MR 47.537

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.16029

PM7_Total_Energy_ev -1685.16823

PM7_Electronic_Energy_ev -9048.0603

PM7_Dipole_Debye 0.93295

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.997

PM7_LUMO_Energy_ev 0.129

PM7_COSMO_Area_square_ang 197.28

PM7_COSMO_Volue_cubic_ang 203.15

PM7_Electron_Affinity_ev -0.129

PM7_Ionization_Energy_ev 8.997

PM7_Energy_Gap_ev 9.126

PM7_Global_Hardness_ev 4.563

PM7_Global_Softness_ev 0.21915406530791146

PM7_Chemical_Potential_ev -4.434

PM7_Electronigativity_ev 4.434

PM7_Back_Donation_Energy_ev -1.14075

PM7_Electrophilicity_ev 2.1543234714003945

OPENEYE_Name 2-allyl-6-methyl-phenol

SMILES c1cc(c(c(c1)CC=C)O)C

Canonical_SMILES Cc1cccc(c1O)CC=C

InChI 1/C10H12O/c1-3-5-9-7-4-6-8(2)10(9)11/h3-4,6-7,11H,1,5H2,2H3

InChI_3D 1S/C10H12O/c1-3-5-9-7-4-6-8(2)10(9)11/h3-4,6-7,11H,1,5H2,2H3

AuxInfo 1/0/N:7,9,8,1,10,2,3,4,5,6,11/rA:23nCCCCCCCCCCOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s4;s5s8;s6;s1;s2;s3;s7;s7;s8;s9;s9;s9;s10;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.467,1.995,0;2.6025,2.4976,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.9008,2.2438,0;3.4656,1.495,0;2.604,2.9976,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;1.4863,2.4339,0;1.9837,1.5664,0;-.433,3.2604,0;

Duplicates DB03301

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03301.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03301.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03301.sdf

Formula	C₁₀H₁₂O
MW	148.2
InChIKey	WREVCRYZAWNLRZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	3
Unbranched_Chain	3
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	2.35
logP	2.4291
PSA	20.23
MR	47.537
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.16029
PM7_Total_Energy_ev	-1685.16823
PM7_Electronic_Energy_ev	-9048.0603
PM7_Dipole_Debye	0.93295
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.997
PM7_LUMO_Energy_ev	0.129
PM7_COSMO_Area_square_ang	197.28
PM7_COSMO_Volue_cubic_ang	203.15
PM7_Electron_Affinity_ev	-0.129
PM7_Ionization_Energy_ev	8.997
PM7_Energy_Gap_ev	9.126
PM7_Global_Hardness_ev	4.563
PM7_Global_Softness_ev	0.21915406530791146
PM7_Chemical_Potential_ev	-4.434
PM7_Electronigativity_ev	4.434
PM7_Back_Donation_Energy_ev	-1.14075
PM7_Electrophilicity_ev	2.1543234714003945
OPENEYE_Name	2-allyl-6-methyl-phenol
SMILES	c1cc(c(c(c1)CC=C)O)C
Canonical_SMILES	Cc1cccc(c1O)CC=C
InChI	1/C10H12O/c1-3-5-9-7-4-6-8(2)10(9)11/h3-4,6-7,11H,1,5H2,2H3
InChI_3D	1S/C10H12O/c1-3-5-9-7-4-6-8(2)10(9)11/h3-4,6-7,11H,1,5H2,2H3
AuxInfo	1/0/N:7,9,8,1,10,2,3,4,5,6,11/rA:23nCCCCCCCCCCOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s4;s5s8;s6;s1;s2;s3;s7;s7;s8;s9;s9;s9;s10;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.467,1.995,0;2.6025,2.4976,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.9008,2.2438,0;3.4656,1.495,0;2.604,2.9976,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;1.4863,2.4339,0;1.9837,1.5664,0;-.433,3.2604,0;
Duplicates	DB03301
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03301.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03301.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03301.sdf