CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186784_s0 (101271)

Formula C₁₁H₁₂O

MW 160.22

InChIKey XQTAGXUFCZLHIQ-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 3

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 2.54

logP 2.5452

PSA 17.07

MR 50.362

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.65811

PM7_Total_Energy_ev -1807.29976

PM7_Electronic_Energy_ev -9909.23778

PM7_Dipole_Debye 2.72712

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.628

PM7_LUMO_Energy_ev 0.127

PM7_COSMO_Area_square_ang 207.4

PM7_COSMO_Volue_cubic_ang 217.41

PM7_Electron_Affinity_ev -0.127

PM7_Ionization_Energy_ev 9.628

PM7_Energy_Gap_ev 9.755

PM7_Global_Hardness_ev 4.8775

PM7_Global_Softness_ev 0.20502306509482318

PM7_Chemical_Potential_ev -4.7505

PM7_Electronigativity_ev 4.7505

PM7_Back_Donation_Energy_ev -1.219375

PM7_Electrophilicity_ev 2.3134034085084574

OPENEYE_Name (3~{R})-3-phenylpent-4-enal

SMILES c1ccc(cc1)C(C=C)CC=O

Canonical_SMILES C=C[C@H](c1ccccc1)CC=O

InChI 1/C11H12O/c1-2-10(8-9-12)11-6-4-3-5-7-11/h2-7,9-10H,1,8H2

InChI_3D 1S/C11H12O/c1-2-10(8-9-12)11-6-4-3-5-7-11/h2-7,9-10H,1,8H2/t10-/m0/s1

AuxInfo 1/0/N:7,8,1,2,3,4,5,10,9,11,6,12/E:(4,5)(6,7)/rA:24cCCCCCCCCCCCOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s9;s6s8s10;d9;s1;s2;s3;s4;s5;s7;s7;s8;s9;s10;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,5.2604,0;0,4.7604,0;-2,3.7604,0;-1,3.7604,0;0,3.7604,0;-2.5,4.6264,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.299,5.0104,0;.866,5.7604,0;-.433,5.0104,0;-2.25,3.3274,0;-1,4.2604,0;-1,3.2604,0;.5,3.7604,0;

Duplicates ChEBI186784_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186784_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186784_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186784_s0.sdf

Formula	C₁₁H₁₂O
MW	160.22
InChIKey	XQTAGXUFCZLHIQ-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	3
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	2.54
logP	2.5452
PSA	17.07
MR	50.362
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.65811
PM7_Total_Energy_ev	-1807.29976
PM7_Electronic_Energy_ev	-9909.23778
PM7_Dipole_Debye	2.72712
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.628
PM7_LUMO_Energy_ev	0.127
PM7_COSMO_Area_square_ang	207.4
PM7_COSMO_Volue_cubic_ang	217.41
PM7_Electron_Affinity_ev	-0.127
PM7_Ionization_Energy_ev	9.628
PM7_Energy_Gap_ev	9.755
PM7_Global_Hardness_ev	4.8775
PM7_Global_Softness_ev	0.20502306509482318
PM7_Chemical_Potential_ev	-4.7505
PM7_Electronigativity_ev	4.7505
PM7_Back_Donation_Energy_ev	-1.219375
PM7_Electrophilicity_ev	2.3134034085084574
OPENEYE_Name	(3~{R})-3-phenylpent-4-enal
SMILES	c1ccc(cc1)C(C=C)CC=O
Canonical_SMILES	C=C[C@H](c1ccccc1)CC=O
InChI	1/C11H12O/c1-2-10(8-9-12)11-6-4-3-5-7-11/h2-7,9-10H,1,8H2
InChI_3D	1S/C11H12O/c1-2-10(8-9-12)11-6-4-3-5-7-11/h2-7,9-10H,1,8H2/t10-/m0/s1
AuxInfo	1/0/N:7,8,1,2,3,4,5,10,9,11,6,12/E:(4,5)(6,7)/rA:24cCCCCCCCCCCCOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s9;s6s8s10;d9;s1;s2;s3;s4;s5;s7;s7;s8;s9;s10;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,5.2604,0;0,4.7604,0;-2,3.7604,0;-1,3.7604,0;0,3.7604,0;-2.5,4.6264,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.299,5.0104,0;.866,5.7604,0;-.433,5.0104,0;-2.25,3.3274,0;-1,4.2604,0;-1,3.2604,0;.5,3.7604,0;
Duplicates	ChEBI186784_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186784_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186784_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186784_s0.sdf