CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14188 (11850)

Formula C₁₀H₁₂O₂

MW 164.2

InChIKey BJIOGJUNALELMI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.19

logP 2.4339

PSA 29.46

MR 49.855

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.03464

PM7_Total_Energy_ev -1980.01325

PM7_Electronic_Energy_ev -10496.63469

PM7_Dipole_Debye 2.08662

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.437

PM7_LUMO_Energy_ev -0.053

PM7_COSMO_Area_square_ang 210.66

PM7_COSMO_Volue_cubic_ang 209.6

PM7_Electron_Affinity_ev 0.053

PM7_Ionization_Energy_ev 8.437

PM7_Energy_Gap_ev 8.384

PM7_Global_Hardness_ev 4.192

PM7_Global_Softness_ev 0.2385496183206107

PM7_Chemical_Potential_ev -4.245

PM7_Electronigativity_ev 4.245

PM7_Back_Donation_Energy_ev -1.048

PM7_Electrophilicity_ev 2.1493350429389313

OPENEYE_Name 2-methoxy-4-[(~{E})-prop-1-enyl]phenol

SMILES c1cc(c(cc1C=CC)OC)O

Canonical_SMILES C/C=C/c1ccc(c(c1)OC)O

InChI 1/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3

InChI_3D 1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+

AuxInfo 1/0/N:9,10,8,7,1,2,3,4,5,6,11,12/rA:24nCCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;s5;s6s10;s1;s2;s3;s7;s8;s9;s9;s9;s10;s10;s10;s11;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;.866,3.5104,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;3.7155,.4264,0;3.2142,-.4389,0;3.8975,-.2569,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;-2.1673,1.7489,0;

Duplicates DB14188

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14188.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14188.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14188.sdf

Formula	C₁₀H₁₂O₂
MW	164.2
InChIKey	BJIOGJUNALELMI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.19
logP	2.4339
PSA	29.46
MR	49.855
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.03464
PM7_Total_Energy_ev	-1980.01325
PM7_Electronic_Energy_ev	-10496.63469
PM7_Dipole_Debye	2.08662
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.437
PM7_LUMO_Energy_ev	-0.053
PM7_COSMO_Area_square_ang	210.66
PM7_COSMO_Volue_cubic_ang	209.6
PM7_Electron_Affinity_ev	0.053
PM7_Ionization_Energy_ev	8.437
PM7_Energy_Gap_ev	8.384
PM7_Global_Hardness_ev	4.192
PM7_Global_Softness_ev	0.2385496183206107
PM7_Chemical_Potential_ev	-4.245
PM7_Electronigativity_ev	4.245
PM7_Back_Donation_Energy_ev	-1.048
PM7_Electrophilicity_ev	2.1493350429389313
OPENEYE_Name	2-methoxy-4-[(~{E})-prop-1-enyl]phenol
SMILES	c1cc(c(cc1C=CC)OC)O
Canonical_SMILES	C/C=C/c1ccc(c(c1)OC)O
InChI	1/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3
InChI_3D	1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+
AuxInfo	1/0/N:9,10,8,7,1,2,3,4,5,6,11,12/rA:24nCCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;s5;s6s10;s1;s2;s3;s7;s8;s9;s9;s9;s10;s10;s10;s11;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;.866,3.5104,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;3.7155,.4264,0;3.2142,-.4389,0;3.8975,-.2569,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;-2.1673,1.7489,0;
Duplicates	DB14188
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14188.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14188.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14188.sdf