CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188336_s0 (102681)

Formula C₁₃H₁₈O

MW 190.28

InChIKey ZFNVDHOSLNRHNN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.3

logP 3.1875

PSA 17.07

MR 60.609

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.91699

PM7_Total_Energy_ev -2135.3185

PM7_Electronic_Energy_ev -13236.79681

PM7_Dipole_Debye 3.28587

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.357

PM7_LUMO_Energy_ev 0.176

PM7_COSMO_Area_square_ang 248.3

PM7_COSMO_Volue_cubic_ang 267.88

PM7_Electron_Affinity_ev -0.176

PM7_Ionization_Energy_ev 9.357

PM7_Energy_Gap_ev 9.533

PM7_Global_Hardness_ev 4.7665

PM7_Global_Softness_ev 0.2097975453687192

PM7_Chemical_Potential_ev -4.5905

PM7_Electronigativity_ev 4.5905

PM7_Back_Donation_Energy_ev -1.191625

PM7_Electrophilicity_ev 2.210499344382671

OPENEYE_Name (2~{R})-3-(4-isopropylphenyl)-2-methyl-propanal

SMILES c1cc(ccc1CC(C=O)C)C(C)C

Canonical_SMILES O=C[C@@H](Cc1ccc(cc1)C(C)C)C

InChI 1/C13H18O/c1-10(2)13-6-4-12(5-7-13)8-11(3)9-14/h4-7,9-11H,8H2,1-3H3

InChI_3D 1S/C13H18O/c1-10(2)13-6-4-12(5-7-13)8-11(3)9-14/h4-7,9-11H,8H2,1-3H3/t11-/m1/s1

AuxInfo 1/0/N:8,9,10,1,2,3,4,11,7,12,13,5,6,14/E:(1,2)(4,5)(6,7)/rA:32cCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s5;s6s8s9;s7s10s11;d7;s1;s2;s3;s4;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1,-2.75,0;-1,3.0104,0;1,3.0104,0;-2,-1.75,0;0,-1.75,0;0,3.0104,0;-1,-1.75,0;-1.866,-3.25,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.567,-3,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;1,3.5104,0;1.5,3.0104,0;1,2.5104,0;-2,-2.25,0;-2,-1.25,0;-2.5,-1.75,0;0,-2.25,0;.5,-1.75,0;0,3.5104,0;-1,-1.25,0;

Duplicates ChEBI188336_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188336_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188336_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188336_s0.sdf

Formula	C₁₃H₁₈O
MW	190.28
InChIKey	ZFNVDHOSLNRHNN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.3
logP	3.1875
PSA	17.07
MR	60.609
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.91699
PM7_Total_Energy_ev	-2135.3185
PM7_Electronic_Energy_ev	-13236.79681
PM7_Dipole_Debye	3.28587
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.357
PM7_LUMO_Energy_ev	0.176
PM7_COSMO_Area_square_ang	248.3
PM7_COSMO_Volue_cubic_ang	267.88
PM7_Electron_Affinity_ev	-0.176
PM7_Ionization_Energy_ev	9.357
PM7_Energy_Gap_ev	9.533
PM7_Global_Hardness_ev	4.7665
PM7_Global_Softness_ev	0.2097975453687192
PM7_Chemical_Potential_ev	-4.5905
PM7_Electronigativity_ev	4.5905
PM7_Back_Donation_Energy_ev	-1.191625
PM7_Electrophilicity_ev	2.210499344382671
OPENEYE_Name	(2~{R})-3-(4-isopropylphenyl)-2-methyl-propanal
SMILES	c1cc(ccc1CC(C=O)C)C(C)C
Canonical_SMILES	O=C[C@@H](Cc1ccc(cc1)C(C)C)C
InChI	1/C13H18O/c1-10(2)13-6-4-12(5-7-13)8-11(3)9-14/h4-7,9-11H,8H2,1-3H3
InChI_3D	1S/C13H18O/c1-10(2)13-6-4-12(5-7-13)8-11(3)9-14/h4-7,9-11H,8H2,1-3H3/t11-/m1/s1
AuxInfo	1/0/N:8,9,10,1,2,3,4,11,7,12,13,5,6,14/E:(1,2)(4,5)(6,7)/rA:32cCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s5;s6s8s9;s7s10s11;d7;s1;s2;s3;s4;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1,-2.75,0;-1,3.0104,0;1,3.0104,0;-2,-1.75,0;0,-1.75,0;0,3.0104,0;-1,-1.75,0;-1.866,-3.25,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.567,-3,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;1,3.5104,0;1.5,3.0104,0;1,2.5104,0;-2,-2.25,0;-2,-1.25,0;-2.5,-1.75,0;0,-2.25,0;.5,-1.75,0;0,3.5104,0;-1,-1.25,0;
Duplicates	ChEBI188336_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188336_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188336_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188336_s0.sdf