CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31334 (9312)

Formula C₉H₁₀O₃

MW 166.18

InChIKey ZCKDCRKBURQZPT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.33

logP 1.1033

PSA 60.69

MR 46.5478

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.52164

PM7_Total_Energy_ev -2125.5021

PM7_Electronic_Energy_ev -10412.39422

PM7_Dipole_Debye 2.82606

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.751

PM7_LUMO_Energy_ev -0.356

PM7_COSMO_Area_square_ang 201.97

PM7_COSMO_Volue_cubic_ang 198.21

PM7_Electron_Affinity_ev 0.356

PM7_Ionization_Energy_ev 8.751

PM7_Energy_Gap_ev 8.395

PM7_Global_Hardness_ev 4.1975

PM7_Global_Softness_ev 0.23823704586063132

PM7_Chemical_Potential_ev -4.5535

PM7_Electronigativity_ev 4.5535

PM7_Back_Donation_Energy_ev -1.049375

PM7_Electrophilicity_ev 2.4698466051220964

OPENEYE_Name 4-[(~{E})-3-hydroxyprop-1-enyl]benzene-1,2-diol

SMILES c1cc(c(cc1C=CCO)O)O

Canonical_SMILES OC/C=C/c1ccc(c(c1)O)O

InChI 1/C9H10O3/c10-5-1-2-7-3-4-8(11)9(12)6-7/h1-4,6,10-12H,5H2

InChI_3D 1S/C9H10O3/c10-5-1-2-7-3-4-8(11)9(12)6-7/h1-4,6,10-12H,5H2/b2-1+

AuxInfo 1/0/N:8,7,1,2,9,3,4,5,6,12,10,11/rA:22nCCCCCCCCCOOOHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;s5;s6;s9;s1;s2;s3;s7;s8;s9;s9;s10;s11;s12;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;-1.735,2.0001,0;0,3.0104,0;4.3301,-.5075,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;3.7155,.4264,0;3.2142,-.4389,0;-2.1673,1.7489,0;-.433,3.2604,0;4.7635,-.2582,0;

Duplicates ChEBI31334;ChEBI86071

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31334.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31334.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31334.sdf

Formula	C₉H₁₀O₃
MW	166.18
InChIKey	ZCKDCRKBURQZPT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.33
logP	1.1033
PSA	60.69
MR	46.5478
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.52164
PM7_Total_Energy_ev	-2125.5021
PM7_Electronic_Energy_ev	-10412.39422
PM7_Dipole_Debye	2.82606
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.751
PM7_LUMO_Energy_ev	-0.356
PM7_COSMO_Area_square_ang	201.97
PM7_COSMO_Volue_cubic_ang	198.21
PM7_Electron_Affinity_ev	0.356
PM7_Ionization_Energy_ev	8.751
PM7_Energy_Gap_ev	8.395
PM7_Global_Hardness_ev	4.1975
PM7_Global_Softness_ev	0.23823704586063132
PM7_Chemical_Potential_ev	-4.5535
PM7_Electronigativity_ev	4.5535
PM7_Back_Donation_Energy_ev	-1.049375
PM7_Electrophilicity_ev	2.4698466051220964
OPENEYE_Name	4-[(~{E})-3-hydroxyprop-1-enyl]benzene-1,2-diol
SMILES	c1cc(c(cc1C=CCO)O)O
Canonical_SMILES	OC/C=C/c1ccc(c(c1)O)O
InChI	1/C9H10O3/c10-5-1-2-7-3-4-8(11)9(12)6-7/h1-4,6,10-12H,5H2
InChI_3D	1S/C9H10O3/c10-5-1-2-7-3-4-8(11)9(12)6-7/h1-4,6,10-12H,5H2/b2-1+
AuxInfo	1/0/N:8,7,1,2,9,3,4,5,6,12,10,11/rA:22nCCCCCCCCCOOOHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;s5;s6;s9;s1;s2;s3;s7;s8;s9;s9;s10;s11;s12;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;-1.735,2.0001,0;0,3.0104,0;4.3301,-.5075,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;3.7155,.4264,0;3.2142,-.4389,0;-2.1673,1.7489,0;-.433,3.2604,0;4.7635,-.2582,0;
Duplicates	ChEBI31334;ChEBI86071
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31334.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31334.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31334.sdf