CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34442_s0 (10956)

Formula C₁₀H₁₄O

MW 150.22

InChIKey ZUTYZAFDFLLILI-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 3

Unbranched_Chain 2

Chiral_Centers 1

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 2.65

logP 2.9057

PSA 20.23

MR 47.852

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.82473

PM7_Total_Energy_ev -1712.92703

PM7_Electronic_Energy_ev -9497.16787

PM7_Dipole_Debye 1.7119

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.967

PM7_LUMO_Energy_ev 0.111

PM7_COSMO_Area_square_ang 198.33

PM7_COSMO_Volue_cubic_ang 207.96

PM7_Electron_Affinity_ev -0.111

PM7_Ionization_Energy_ev 8.967

PM7_Energy_Gap_ev 9.078

PM7_Global_Hardness_ev 4.539

PM7_Global_Softness_ev 0.2203128442388191

PM7_Chemical_Potential_ev -4.428

PM7_Electronigativity_ev 4.428

PM7_Back_Donation_Energy_ev -1.13475

PM7_Electrophilicity_ev 2.1598572372769334

OPENEYE_Name 4-[(1~{R})-1-methylpropyl]phenol

SMILES c1cc(ccc1C(C)CC)O

Canonical_SMILES CC[C@H](c1ccc(cc1)O)C

InChI 1/C10H14O/c1-3-8(2)9-4-6-10(11)7-5-9/h4-8,11H,3H2,1-2H3

InChI_3D 1S/C10H14O/c1-3-8(2)9-4-6-10(11)7-5-9/h4-8,11H,3H2,1-2H3/t8-/m1/s1

AuxInfo 1/0/N:7,8,9,1,2,3,4,10,5,6,11/E:(4,5)(6,7)/rA:25cCCCCCCCCCCOHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;s5s8s9;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-2,-1,0;1,-1,0;-1,-1,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2,-1.5,0;-2,-.5,0;-2.5,-1,0;1,-.5,0;1,-1.5,0;1.5,-1,0;-1,-.5,0;-1,-1.5,0;0,-1.5,0;-.433,3.2604,0;

Duplicates ChEBI34442_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34442_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34442_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34442_s0.sdf

Formula	C₁₀H₁₄O
MW	150.22
InChIKey	ZUTYZAFDFLLILI-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	3
Unbranched_Chain	2
Chiral_Centers	1
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	2.65
logP	2.9057
PSA	20.23
MR	47.852
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.82473
PM7_Total_Energy_ev	-1712.92703
PM7_Electronic_Energy_ev	-9497.16787
PM7_Dipole_Debye	1.7119
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.967
PM7_LUMO_Energy_ev	0.111
PM7_COSMO_Area_square_ang	198.33
PM7_COSMO_Volue_cubic_ang	207.96
PM7_Electron_Affinity_ev	-0.111
PM7_Ionization_Energy_ev	8.967
PM7_Energy_Gap_ev	9.078
PM7_Global_Hardness_ev	4.539
PM7_Global_Softness_ev	0.2203128442388191
PM7_Chemical_Potential_ev	-4.428
PM7_Electronigativity_ev	4.428
PM7_Back_Donation_Energy_ev	-1.13475
PM7_Electrophilicity_ev	2.1598572372769334
OPENEYE_Name	4-[(1~{R})-1-methylpropyl]phenol
SMILES	c1cc(ccc1C(C)CC)O
Canonical_SMILES	CC[C@H](c1ccc(cc1)O)C
InChI	1/C10H14O/c1-3-8(2)9-4-6-10(11)7-5-9/h4-8,11H,3H2,1-2H3
InChI_3D	1S/C10H14O/c1-3-8(2)9-4-6-10(11)7-5-9/h4-8,11H,3H2,1-2H3/t8-/m1/s1
AuxInfo	1/0/N:7,8,9,1,2,3,4,10,5,6,11/E:(4,5)(6,7)/rA:25cCCCCCCCCCCOHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;s5s8s9;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-2,-1,0;1,-1,0;-1,-1,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2,-1.5,0;-2,-.5,0;-2.5,-1,0;1,-.5,0;1,-1.5,0;1.5,-1,0;-1,-.5,0;-1,-1.5,0;0,-1.5,0;-.433,3.2604,0;
Duplicates	ChEBI34442_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34442_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34442_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34442_s0.sdf