CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3440 (1262)

Formula C₁₀H₁₄O

MW 150.22

InChIKey RECUKUPTGUEGMW-UHFFFAOYNA-N

Entry_Date 2023-11-01

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 -48.78767

PM7_Total_Energy_ev -1713.10548

PM7_Electronic_Energy_ev -9519.9046

PM7_Dipole_Debye 1.43443

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.887

PM7_LUMO_Energy_ev 0.226

PM7_COSMO_Area_square_ang 200.24

PM7_COSMO_Volue_cubic_ang 206.12

PM7_Electron_Affinity_ev -0.226

PM7_Ionization_Energy_ev 8.887

PM7_Energy_Gap_ev 9.113

PM7_Global_Hardness_ev 4.5565

PM7_Global_Softness_ev 0.21946669592889279

PM7_Chemical_Potential_ev -4.3305

PM7_Electronigativity_ev 4.3305

PM7_Back_Donation_Energy_ev -1.139125

PM7_Electrophilicity_ev 2.057854740480632

OPENEYE_Name 5-isopropyl-2-methyl-phenol

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

Canonical_SMILES CC(c1ccc(c(c1)O)C)C

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

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

AuxInfo 1/0/N:8,9,7,2,1,3,10,5,4,6,11/E:(1,2)/rA:25nCCCCCCCCCCOHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;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,.4975,0;-.8675,1.5027,0;0,2.0104,0;-1.735,2.0001,0;2.2341,.8615,0;1.2315,-.8691,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;1.8014,1.1122,0;2.6667,.6109,0;2.4847,1.2942,0;1.6642,-1.1197,0;.9809,-1.3017,0;.7989,-.6184,0;2.1654,-.2544,0;-.433,3.2604,0;

Duplicates ChEBI3440

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3440.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3440.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3440.sdf

Formula	C₁₀H₁₄O
MW	150.22
InChIKey	RECUKUPTGUEGMW-UHFFFAOYNA-N
Entry_Date	2023-11-01
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	-48.78767
PM7_Total_Energy_ev	-1713.10548
PM7_Electronic_Energy_ev	-9519.9046
PM7_Dipole_Debye	1.43443
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.887
PM7_LUMO_Energy_ev	0.226
PM7_COSMO_Area_square_ang	200.24
PM7_COSMO_Volue_cubic_ang	206.12
PM7_Electron_Affinity_ev	-0.226
PM7_Ionization_Energy_ev	8.887
PM7_Energy_Gap_ev	9.113
PM7_Global_Hardness_ev	4.5565
PM7_Global_Softness_ev	0.21946669592889279
PM7_Chemical_Potential_ev	-4.3305
PM7_Electronigativity_ev	4.3305
PM7_Back_Donation_Energy_ev	-1.139125
PM7_Electrophilicity_ev	2.057854740480632
OPENEYE_Name	5-isopropyl-2-methyl-phenol
SMILES	c1cc(c(cc1C(C)C)O)C
Canonical_SMILES	CC(c1ccc(c(c1)O)C)C
InChI	1/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4-7,11H,1-3H3
InChI_3D	1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4-7,11H,1-3H3
AuxInfo	1/0/N:8,9,7,2,1,3,10,5,4,6,11/E:(1,2)/rA:25nCCCCCCCCCCOHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;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,.4975,0;-.8675,1.5027,0;0,2.0104,0;-1.735,2.0001,0;2.2341,.8615,0;1.2315,-.8691,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;1.8014,1.1122,0;2.6667,.6109,0;2.4847,1.2942,0;1.6642,-1.1197,0;.9809,-1.3017,0;.7989,-.6184,0;2.1654,-.2544,0;-.433,3.2604,0;
Duplicates	ChEBI3440
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3440.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3440.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3440.sdf