CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28386 (8189)

Formula C₉H₁₀O₂

MW 150.18

InChIKey PTNLHDGQWUGONS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.99

logP 1.3977

PSA 40.46

MR 44.5248

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.55211

PM7_Total_Energy_ev -1830.35888

PM7_Electronic_Energy_ev -8790.24697

PM7_Dipole_Debye 3.21156

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.953

PM7_LUMO_Energy_ev -0.165

PM7_COSMO_Area_square_ang 192.65

PM7_COSMO_Volue_cubic_ang 187.73

PM7_Electron_Affinity_ev 0.165

PM7_Ionization_Energy_ev 8.953

PM7_Energy_Gap_ev 8.788

PM7_Global_Hardness_ev 4.394

PM7_Global_Softness_ev 0.2275830678197542

PM7_Chemical_Potential_ev -4.559

PM7_Electronigativity_ev 4.559

PM7_Back_Donation_Energy_ev -1.0985

PM7_Electrophilicity_ev 2.3650979745106966

OPENEYE_Name 4-[(~{E})-3-hydroxyprop-1-enyl]phenol

SMILES c1cc(ccc1C=CCO)O

Canonical_SMILES OC/C=C/c1ccc(cc1)O

InChI 1/C9H10O2/c10-7-1-2-8-3-5-9(11)6-4-8/h1-6,10-11H,7H2

InChI_3D 1S/C9H10O2/c10-7-1-2-8-3-5-9(11)6-4-8/h1-6,10-11H,7H2/b2-1+

AuxInfo 1/0/N:8,7,1,2,3,4,9,5,6,11,10/E:(3,4)(5,6)/rA:21nCCCCCCCCCOOHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;s6;s9;s1;s2;s3;s4;s7;s8;s9;s9;s10;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;0,3.0104,0;.866,-3.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-1.25,0;1.299,-1.25,0;1.366,-2.5,0;.366,-2.5,0;-.433,3.2604,0;1.299,-3.75,0;

Duplicates ChEBI28386;ChEBI64555

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28386.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28386.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28386.sdf

Formula	C₉H₁₀O₂
MW	150.18
InChIKey	PTNLHDGQWUGONS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.99
logP	1.3977
PSA	40.46
MR	44.5248
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.55211
PM7_Total_Energy_ev	-1830.35888
PM7_Electronic_Energy_ev	-8790.24697
PM7_Dipole_Debye	3.21156
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.953
PM7_LUMO_Energy_ev	-0.165
PM7_COSMO_Area_square_ang	192.65
PM7_COSMO_Volue_cubic_ang	187.73
PM7_Electron_Affinity_ev	0.165
PM7_Ionization_Energy_ev	8.953
PM7_Energy_Gap_ev	8.788
PM7_Global_Hardness_ev	4.394
PM7_Global_Softness_ev	0.2275830678197542
PM7_Chemical_Potential_ev	-4.559
PM7_Electronigativity_ev	4.559
PM7_Back_Donation_Energy_ev	-1.0985
PM7_Electrophilicity_ev	2.3650979745106966
OPENEYE_Name	4-[(~{E})-3-hydroxyprop-1-enyl]phenol
SMILES	c1cc(ccc1C=CCO)O
Canonical_SMILES	OC/C=C/c1ccc(cc1)O
InChI	1/C9H10O2/c10-7-1-2-8-3-5-9(11)6-4-8/h1-6,10-11H,7H2
InChI_3D	1S/C9H10O2/c10-7-1-2-8-3-5-9(11)6-4-8/h1-6,10-11H,7H2/b2-1+
AuxInfo	1/0/N:8,7,1,2,3,4,9,5,6,11,10/E:(3,4)(5,6)/rA:21nCCCCCCCCCOOHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;s6;s9;s1;s2;s3;s4;s7;s8;s9;s9;s10;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;0,3.0104,0;.866,-3.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-1.25,0;1.299,-1.25,0;1.366,-2.5,0;.366,-2.5,0;-.433,3.2604,0;1.299,-3.75,0;
Duplicates	ChEBI28386;ChEBI64555
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28386.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28386.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28386.sdf