CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15901 (12645)

Formula C₁₀H₁₄O

MW 150.22

InChIKey IJALWSVNUBBQRA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 2

Unbranched_Chain 1

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 2.45

logP 2.824

PSA 20.23

MR 48.011

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.19035

PM7_Total_Energy_ev -1713.07015

PM7_Electronic_Energy_ev -9557.61525

PM7_Dipole_Debye 1.5568

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.887

PM7_LUMO_Energy_ev 0.215

PM7_COSMO_Area_square_ang 198.22

PM7_COSMO_Volue_cubic_ang 207.2

PM7_Electron_Affinity_ev -0.215

PM7_Ionization_Energy_ev 8.887

PM7_Energy_Gap_ev 9.102

PM7_Global_Hardness_ev 4.551

PM7_Global_Softness_ev 0.21973192704900021

PM7_Chemical_Potential_ev -4.336

PM7_Electronigativity_ev 4.336

PM7_Back_Donation_Energy_ev -1.13775

PM7_Electrophilicity_ev 2.06557855416392

OPENEYE_Name 4-isopropyl-3-methyl-phenol

SMILES c1cc(cc(c1C(C)C)C)O

Canonical_SMILES Oc1ccc(c(c1)C)C(C)C

InChI 1/C10H14O/c1-7(2)10-5-4-9(11)6-8(10)3/h4-7,11H,1-3H3

InChI_3D 1S/C10H14O/c1-7(2)10-5-4-9(11)6-8(10)3/h4-7,11H,1-3H3

AuxInfo 1/0/N:8,9,7,2,1,3,10,5,6,4,11/E:(1,2)/rA:25nCCCCCCCCCCOHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s5;;;s4s8s9;s6;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;-1,-1,0;0,-2,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;-1,-1.5,0;-1,-.5,0;-1.5,-1,0;.5,-2,0;0,-2.5,0;-.5,-2,0;.5,-1,0;-.433,3.2604,0;

Duplicates DB15901

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15901.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15901.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15901.sdf

Formula	C₁₀H₁₄O
MW	150.22
InChIKey	IJALWSVNUBBQRA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	2
Unbranched_Chain	1
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	2.45
logP	2.824
PSA	20.23
MR	48.011
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.19035
PM7_Total_Energy_ev	-1713.07015
PM7_Electronic_Energy_ev	-9557.61525
PM7_Dipole_Debye	1.5568
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.887
PM7_LUMO_Energy_ev	0.215
PM7_COSMO_Area_square_ang	198.22
PM7_COSMO_Volue_cubic_ang	207.2
PM7_Electron_Affinity_ev	-0.215
PM7_Ionization_Energy_ev	8.887
PM7_Energy_Gap_ev	9.102
PM7_Global_Hardness_ev	4.551
PM7_Global_Softness_ev	0.21973192704900021
PM7_Chemical_Potential_ev	-4.336
PM7_Electronigativity_ev	4.336
PM7_Back_Donation_Energy_ev	-1.13775
PM7_Electrophilicity_ev	2.06557855416392
OPENEYE_Name	4-isopropyl-3-methyl-phenol
SMILES	c1cc(cc(c1C(C)C)C)O
Canonical_SMILES	Oc1ccc(c(c1)C)C(C)C
InChI	1/C10H14O/c1-7(2)10-5-4-9(11)6-8(10)3/h4-7,11H,1-3H3
InChI_3D	1S/C10H14O/c1-7(2)10-5-4-9(11)6-8(10)3/h4-7,11H,1-3H3
AuxInfo	1/0/N:8,9,7,2,1,3,10,5,6,4,11/E:(1,2)/rA:25nCCCCCCCCCCOHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s5;;;s4s8s9;s6;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;-1,-1,0;0,-2,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;-1,-1.5,0;-1,-.5,0;-1.5,-1,0;.5,-2,0;0,-2.5,0;-.5,-2,0;.5,-1,0;-.433,3.2604,0;
Duplicates	DB15901
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15901.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15901.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15901.sdf