CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193706 (107017)

Formula C₁₀H₁₂O₂

MW 164.2

InChIKey ZOXCMZXXNOSBHU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.65

logP 1.8267

PSA 26.3

MR 47.714

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.85321

PM7_Total_Energy_ev -1980.27915

PM7_Electronic_Energy_ev -10291.40718

PM7_Dipole_Debye 3.40329

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.918

PM7_LUMO_Energy_ev 0.082

PM7_COSMO_Area_square_ang 210

PM7_COSMO_Volue_cubic_ang 212.95

PM7_Electron_Affinity_ev -0.082

PM7_Ionization_Energy_ev 8.918

PM7_Energy_Gap_ev 9

PM7_Global_Hardness_ev 4.5

PM7_Global_Softness_ev 0.2222222222222222

PM7_Chemical_Potential_ev -4.418

PM7_Electronigativity_ev 4.418

PM7_Back_Donation_Energy_ev -1.125

PM7_Electrophilicity_ev 2.168747111111111

OPENEYE_Name 3-(4-methoxyphenyl)propanal

SMILES c1cc(ccc1CCC=O)OC

Canonical_SMILES COc1ccc(cc1)CCC=O

InChI 1/C10H12O2/c1-12-10-6-4-9(5-7-10)3-2-8-11/h4-8H,2-3H2,1H3

InChI_3D 1S/C10H12O2/c1-12-10-6-4-9(5-7-10)3-2-8-11/h4-8H,2-3H2,1H3

AuxInfo 1/0/N:8,10,9,1,2,3,4,7,5,6,11,12/E:(4,5)(6,7)/rA:24nCCCCCCCCCCOOHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;s7s9;d7;s6s8;s1;s2;s3;s4;s7;s8;s8;s8;s9;s9;s10;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-3,0;-.866,3.5104,0;0,-1,0;0,-2,0;-.866,-3.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,-3.25,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.5,-1,0;-.5,-1,0;-.5,-2,0;.5,-2,0;

Duplicates ChEBI193706

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193706.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193706.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193706.sdf

Formula	C₁₀H₁₂O₂
MW	164.2
InChIKey	ZOXCMZXXNOSBHU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.65
logP	1.8267
PSA	26.3
MR	47.714
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.85321
PM7_Total_Energy_ev	-1980.27915
PM7_Electronic_Energy_ev	-10291.40718
PM7_Dipole_Debye	3.40329
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.918
PM7_LUMO_Energy_ev	0.082
PM7_COSMO_Area_square_ang	210
PM7_COSMO_Volue_cubic_ang	212.95
PM7_Electron_Affinity_ev	-0.082
PM7_Ionization_Energy_ev	8.918
PM7_Energy_Gap_ev	9
PM7_Global_Hardness_ev	4.5
PM7_Global_Softness_ev	0.2222222222222222
PM7_Chemical_Potential_ev	-4.418
PM7_Electronigativity_ev	4.418
PM7_Back_Donation_Energy_ev	-1.125
PM7_Electrophilicity_ev	2.168747111111111
OPENEYE_Name	3-(4-methoxyphenyl)propanal
SMILES	c1cc(ccc1CCC=O)OC
Canonical_SMILES	COc1ccc(cc1)CCC=O
InChI	1/C10H12O2/c1-12-10-6-4-9(5-7-10)3-2-8-11/h4-8H,2-3H2,1H3
InChI_3D	1S/C10H12O2/c1-12-10-6-4-9(5-7-10)3-2-8-11/h4-8H,2-3H2,1H3
AuxInfo	1/0/N:8,10,9,1,2,3,4,7,5,6,11,12/E:(4,5)(6,7)/rA:24nCCCCCCCCCCOOHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;s7s9;d7;s6s8;s1;s2;s3;s4;s7;s8;s8;s8;s9;s9;s10;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-3,0;-.866,3.5104,0;0,-1,0;0,-2,0;-.866,-3.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,-3.25,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.5,-1,0;-.5,-1,0;-.5,-2,0;.5,-2,0;
Duplicates	ChEBI193706
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193706.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193706.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193706.sdf