CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34303_s0 (10843)

Formula C₁₀H₁₄O

MW 150.22

InChIKey NGFPWHGISWUQOI-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 -44.24673

PM7_Total_Energy_ev -1712.89036

PM7_Electronic_Energy_ev -9685.20771

PM7_Dipole_Debye 0.69564

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.036

PM7_LUMO_Energy_ev 0.146

PM7_COSMO_Area_square_ang 195.95

PM7_COSMO_Volue_cubic_ang 208.12

PM7_Electron_Affinity_ev -0.146

PM7_Ionization_Energy_ev 9.036

PM7_Energy_Gap_ev 9.182

PM7_Global_Hardness_ev 4.591

PM7_Global_Softness_ev 0.21781746896101067

PM7_Chemical_Potential_ev -4.445

PM7_Electronigativity_ev 4.445

PM7_Back_Donation_Energy_ev -1.14775

PM7_Electrophilicity_ev 2.1518214985841864

OPENEYE_Name 2-[(1~{R})-1-methylpropyl]phenol

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

Canonical_SMILES CC[C@H](c1ccccc1O)C

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

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

AuxInfo 1/0/N:7,8,9,1,2,3,4,10,5,6,11/rA:25cCCCCCCCCCCOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;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;3.3805,.6382,0;1.8882,3.2407,0;2.8831,1.5057,0;2.3856,2.3732,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.8143,.887,0;2.9468,.3895,0;3.6292,.2045,0;1.4544,2.992,0;2.3219,3.4894,0;1.6395,3.6745,0;3.3168,1.7544,0;2.4493,1.257,0;2.8194,2.6219,0;-.433,3.2604,0;

Duplicates ChEBI34303_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34303_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34303_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34303_s0.sdf

Formula	C₁₀H₁₄O
MW	150.22
InChIKey	NGFPWHGISWUQOI-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	-44.24673
PM7_Total_Energy_ev	-1712.89036
PM7_Electronic_Energy_ev	-9685.20771
PM7_Dipole_Debye	0.69564
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.036
PM7_LUMO_Energy_ev	0.146
PM7_COSMO_Area_square_ang	195.95
PM7_COSMO_Volue_cubic_ang	208.12
PM7_Electron_Affinity_ev	-0.146
PM7_Ionization_Energy_ev	9.036
PM7_Energy_Gap_ev	9.182
PM7_Global_Hardness_ev	4.591
PM7_Global_Softness_ev	0.21781746896101067
PM7_Chemical_Potential_ev	-4.445
PM7_Electronigativity_ev	4.445
PM7_Back_Donation_Energy_ev	-1.14775
PM7_Electrophilicity_ev	2.1518214985841864
OPENEYE_Name	2-[(1~{R})-1-methylpropyl]phenol
SMILES	c1ccc(c(c1)C(C)CC)O
Canonical_SMILES	CC[C@H](c1ccccc1O)C
InChI	1/C10H14O/c1-3-8(2)9-6-4-5-7-10(9)11/h4-8,11H,3H2,1-2H3
InChI_3D	1S/C10H14O/c1-3-8(2)9-6-4-5-7-10(9)11/h4-8,11H,3H2,1-2H3/t8-/m1/s1
AuxInfo	1/0/N:7,8,9,1,2,3,4,10,5,6,11/rA:25cCCCCCCCCCCOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;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;3.3805,.6382,0;1.8882,3.2407,0;2.8831,1.5057,0;2.3856,2.3732,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.8143,.887,0;2.9468,.3895,0;3.6292,.2045,0;1.4544,2.992,0;2.3219,3.4894,0;1.6395,3.6745,0;3.3168,1.7544,0;2.4493,1.257,0;2.8194,2.6219,0;-.433,3.2604,0;
Duplicates	ChEBI34303_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34303_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34303_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34303_s0.sdf