CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02513 (2792)

Formula C₁₀H₁₄O

MW 150.22

InChIKey MGSRCZKZVOBKFT-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 -49.05818

PM7_Total_Energy_ev -1713.11373

PM7_Electronic_Energy_ev -9564.10599

PM7_Dipole_Debye 1.35701

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.909

PM7_LUMO_Energy_ev 0.223

PM7_COSMO_Area_square_ang 199.54

PM7_COSMO_Volue_cubic_ang 205.95

PM7_Electron_Affinity_ev -0.223

PM7_Ionization_Energy_ev 8.909

PM7_Energy_Gap_ev 9.132

PM7_Global_Hardness_ev 4.566

PM7_Global_Softness_ev 0.21901007446342532

PM7_Chemical_Potential_ev -4.343

PM7_Electronigativity_ev 4.343

PM7_Back_Donation_Energy_ev -1.1415

PM7_Electrophilicity_ev 2.065445575996496

OPENEYE_Name 2-isopropyl-5-methyl-phenol

SMILES c1cc(c(cc1C)O)C(C)C

Canonical_SMILES Cc1ccc(c(c1)O)C(C)C

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

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

AuxInfo 1/0/N:8,9,7,1,2,3,10,4,5,6,11/E:(1,2)/rA:25nCCCCCCCCCCOHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;;s5s8s9;s6;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;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;-2.8831,1.5057,0;-1.8882,3.2407,0;-2.3856,2.3732,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.9834,.4289,0;2.1654,-.2544,0;1.4822,-.4364,0;-3.3168,1.7544,0;-2.4493,1.257,0;-3.1318,1.072,0;-2.3219,3.4894,0;-1.4544,2.992,0;-1.6395,3.6745,0;-2.8194,2.6219,0;.433,3.2604,0;

Duplicates DB02513

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02513.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02513.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02513.sdf

Formula	C₁₀H₁₄O
MW	150.22
InChIKey	MGSRCZKZVOBKFT-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	-49.05818
PM7_Total_Energy_ev	-1713.11373
PM7_Electronic_Energy_ev	-9564.10599
PM7_Dipole_Debye	1.35701
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.909
PM7_LUMO_Energy_ev	0.223
PM7_COSMO_Area_square_ang	199.54
PM7_COSMO_Volue_cubic_ang	205.95
PM7_Electron_Affinity_ev	-0.223
PM7_Ionization_Energy_ev	8.909
PM7_Energy_Gap_ev	9.132
PM7_Global_Hardness_ev	4.566
PM7_Global_Softness_ev	0.21901007446342532
PM7_Chemical_Potential_ev	-4.343
PM7_Electronigativity_ev	4.343
PM7_Back_Donation_Energy_ev	-1.1415
PM7_Electrophilicity_ev	2.065445575996496
OPENEYE_Name	2-isopropyl-5-methyl-phenol
SMILES	c1cc(c(cc1C)O)C(C)C
Canonical_SMILES	Cc1ccc(c(c1)O)C(C)C
InChI	1/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3
InChI_3D	1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3
AuxInfo	1/0/N:8,9,7,1,2,3,10,4,5,6,11/E:(1,2)/rA:25nCCCCCCCCCCOHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;;s5s8s9;s6;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;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;-2.8831,1.5057,0;-1.8882,3.2407,0;-2.3856,2.3732,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.9834,.4289,0;2.1654,-.2544,0;1.4822,-.4364,0;-3.3168,1.7544,0;-2.4493,1.257,0;-3.1318,1.072,0;-2.3219,3.4894,0;-1.4544,2.992,0;-1.6395,3.6745,0;-2.8194,2.6219,0;.433,3.2604,0;
Duplicates	DB02513
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02513.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02513.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02513.sdf