CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193677 (106989)

Formula C₉H₁₀O₂

MW 150.18

InChIKey AMQRNDIFPLIQBP-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 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.91

logP 1.5237

PSA 37.3

MR 43.245

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.97662

PM7_Total_Energy_ev -1830.80703

PM7_Electronic_Energy_ev -8950.90867

PM7_Dipole_Debye 2.19607

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.303

PM7_LUMO_Energy_ev -0.051

PM7_COSMO_Area_square_ang 190.14

PM7_COSMO_Volue_cubic_ang 190.44

PM7_Electron_Affinity_ev 0.051

PM7_Ionization_Energy_ev 9.303

PM7_Energy_Gap_ev 9.252

PM7_Global_Hardness_ev 4.626

PM7_Global_Softness_ev 0.21616947686986598

PM7_Chemical_Potential_ev -4.677

PM7_Electronigativity_ev 4.677

PM7_Back_Donation_Energy_ev -1.1565

PM7_Electrophilicity_ev 2.364281128404669

OPENEYE_Name 3-(3-hydroxyphenyl)propanal

SMILES c1cc(cc(c1)O)CCC=O

Canonical_SMILES O=CCCc1cccc(c1)O

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

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

AuxInfo 1/0/N:1,9,2,8,3,7,4,5,6,10,11/rA:21nCCCCCCCCCOOHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s5;s7s8;d7;s6;s1;s2;s3;s4;s7;s8;s8;s9;s9;s11;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;3.4634,-1.0063,0;1.7328,-.0038,0;2.5981,-.505,0;3.4619,-2.0063,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.8968,-.7569,0;1.9834,.4289,0;1.4822,-.4364,0;2.3475,-.9377,0;2.8487,-.0724,0;-.433,3.2604,0;

Duplicates ChEBI193677

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193677.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193677.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193677.sdf

Formula	C₉H₁₀O₂
MW	150.18
InChIKey	AMQRNDIFPLIQBP-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	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.91
logP	1.5237
PSA	37.3
MR	43.245
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.97662
PM7_Total_Energy_ev	-1830.80703
PM7_Electronic_Energy_ev	-8950.90867
PM7_Dipole_Debye	2.19607
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.303
PM7_LUMO_Energy_ev	-0.051
PM7_COSMO_Area_square_ang	190.14
PM7_COSMO_Volue_cubic_ang	190.44
PM7_Electron_Affinity_ev	0.051
PM7_Ionization_Energy_ev	9.303
PM7_Energy_Gap_ev	9.252
PM7_Global_Hardness_ev	4.626
PM7_Global_Softness_ev	0.21616947686986598
PM7_Chemical_Potential_ev	-4.677
PM7_Electronigativity_ev	4.677
PM7_Back_Donation_Energy_ev	-1.1565
PM7_Electrophilicity_ev	2.364281128404669
OPENEYE_Name	3-(3-hydroxyphenyl)propanal
SMILES	c1cc(cc(c1)O)CCC=O
Canonical_SMILES	O=CCCc1cccc(c1)O
InChI	1/C9H10O2/c10-6-2-4-8-3-1-5-9(11)7-8/h1,3,5-7,11H,2,4H2
InChI_3D	1S/C9H10O2/c10-6-2-4-8-3-1-5-9(11)7-8/h1,3,5-7,11H,2,4H2
AuxInfo	1/0/N:1,9,2,8,3,7,4,5,6,10,11/rA:21nCCCCCCCCCOOHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s5;s7s8;d7;s6;s1;s2;s3;s4;s7;s8;s8;s9;s9;s11;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;3.4634,-1.0063,0;1.7328,-.0038,0;2.5981,-.505,0;3.4619,-2.0063,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.8968,-.7569,0;1.9834,.4289,0;1.4822,-.4364,0;2.3475,-.9377,0;2.8487,-.0724,0;-.433,3.2604,0;
Duplicates	ChEBI193677
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193677.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193677.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193677.sdf