CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190782_s0 (104672)

Formula C₁₀H₁₂O

MW 148.2

InChIKey ZIJWGEHOVHJHKB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.41

logP 2.0806

PSA 20.23

MR 47.3088

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.70121

PM7_Total_Energy_ev -1685.08682

PM7_Electronic_Energy_ev -8688.29628

PM7_Dipole_Debye 2.05538

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.254

PM7_LUMO_Energy_ev -0.164

PM7_COSMO_Area_square_ang 202.3

PM7_COSMO_Volue_cubic_ang 200.12

PM7_Electron_Affinity_ev 0.164

PM7_Ionization_Energy_ev 9.254

PM7_Energy_Gap_ev 9.09

PM7_Global_Hardness_ev 4.545

PM7_Global_Softness_ev 0.22002200220022003

PM7_Chemical_Potential_ev -4.709

PM7_Electronigativity_ev 4.709

PM7_Back_Donation_Energy_ev -1.13625

PM7_Electrophilicity_ev 2.4394588558855888

OPENEYE_Name (~{E},2~{R})-4-phenylbut-3-en-2-ol

SMILES c1ccc(cc1)C=CC(C)O

Canonical_SMILES C[C@H](/C=C/c1ccccc1)O

InChI 1/C10H12O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-9,11H,1H3

InChI_3D 1S/C10H12O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-9,11H,1H3/b8-7+/t9-/m1/s1

AuxInfo 1/0/N:9,1,2,3,4,5,8,7,10,6,11/E:(3,4)(5,6)/rA:23cCCCCCCCCCCOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;w7;;s8s9;s10;s1;s2;s3;s4;s5;s7;s8;s9;s9;s9;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-.866,3.5104,0;-.866,5.5104,0;-.866,4.5104,0;.134,4.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,3.2604,0;-1.299,3.2604,0;-1.366,5.5104,0;-.366,5.5104,0;-.866,6.0104,0;-1.366,4.5104,0;.384,4.9434,0;

Duplicates ChEBI190782_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190782_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190782_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190782_s0.sdf

Formula	C₁₀H₁₂O
MW	148.2
InChIKey	ZIJWGEHOVHJHKB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.41
logP	2.0806
PSA	20.23
MR	47.3088
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.70121
PM7_Total_Energy_ev	-1685.08682
PM7_Electronic_Energy_ev	-8688.29628
PM7_Dipole_Debye	2.05538
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.254
PM7_LUMO_Energy_ev	-0.164
PM7_COSMO_Area_square_ang	202.3
PM7_COSMO_Volue_cubic_ang	200.12
PM7_Electron_Affinity_ev	0.164
PM7_Ionization_Energy_ev	9.254
PM7_Energy_Gap_ev	9.09
PM7_Global_Hardness_ev	4.545
PM7_Global_Softness_ev	0.22002200220022003
PM7_Chemical_Potential_ev	-4.709
PM7_Electronigativity_ev	4.709
PM7_Back_Donation_Energy_ev	-1.13625
PM7_Electrophilicity_ev	2.4394588558855888
OPENEYE_Name	(~{E},2~{R})-4-phenylbut-3-en-2-ol
SMILES	c1ccc(cc1)C=CC(C)O
Canonical_SMILES	C[C@H](/C=C/c1ccccc1)O
InChI	1/C10H12O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-9,11H,1H3
InChI_3D	1S/C10H12O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-9,11H,1H3/b8-7+/t9-/m1/s1
AuxInfo	1/0/N:9,1,2,3,4,5,8,7,10,6,11/E:(3,4)(5,6)/rA:23cCCCCCCCCCCOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;w7;;s8s9;s10;s1;s2;s3;s4;s5;s7;s8;s9;s9;s9;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-.866,3.5104,0;-.866,5.5104,0;-.866,4.5104,0;.134,4.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,3.2604,0;-1.299,3.2604,0;-1.366,5.5104,0;-.366,5.5104,0;-.866,6.0104,0;-1.366,4.5104,0;.384,4.9434,0;
Duplicates	ChEBI190782_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190782_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190782_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190782_s0.sdf