CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179255_s0 (95269)

Formula C₉H₁₂O₂

MW 152.19

InChIKey DFSVNSCDOZSUCT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 1

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 1.36

logP 2.2805

PSA 30.21

MR 43.261

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.91102

PM7_Total_Energy_ev -1857.39196

PM7_Electronic_Energy_ev -9783.82219

PM7_Dipole_Debye 3.52265

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.756

PM7_LUMO_Energy_ev 0.654

PM7_COSMO_Area_square_ang 196.02

PM7_COSMO_Volue_cubic_ang 199.71

PM7_Electron_Affinity_ev -0.654

PM7_Ionization_Energy_ev 8.756

PM7_Energy_Gap_ev 9.41

PM7_Global_Hardness_ev 4.705

PM7_Global_Softness_ev 0.21253985122210414

PM7_Chemical_Potential_ev -4.051

PM7_Electronigativity_ev 4.051

PM7_Back_Donation_Energy_ev -1.17625

PM7_Electrophilicity_ev 1.7439533475026567

OPENEYE_Name (3~{R})-3-(5-methyl-2-furyl)butanal

SMILES c1cc(oc1C)C(C)CC=O

Canonical_SMILES C[C@@H](c1ccc(o1)C)CC=O

InChI 1/C9H12O2/c1-7(5-6-10)9-4-3-8(2)11-9/h3-4,6-7H,5H2,1-2H3

InChI_3D 1S/C9H12O2/c1-7(5-6-10)9-4-3-8(2)11-9/h3-4,6-7H,5H2,1-2H3/t7-/m1/s1

AuxInfo 1/0/N:7,6,1,2,8,5,9,3,4,10,11/rA:23cCCCCCCCCCOOHHHHHHHHHHHH/rB:s1;d1;d2;;s3;;s5;s4s7s8;d5;s3s4;s1;s2;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.363,3.3932,0;-1.2577,1.2604,0;3.9299,1.7979,0;2.6707,2.4417,0;2.9784,1.4902,0;3.0332,4.1354,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;1.8741,3.4979,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;3.7761,2.2737,0;4.0837,1.3222,0;4.4056,1.9518,0;3.1465,2.5956,0;2.195,2.2879,0;3.1322,1.0145,0;

Duplicates ChEBI179255_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179255_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179255_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179255_s0.sdf

Formula	C₉H₁₂O₂
MW	152.19
InChIKey	DFSVNSCDOZSUCT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	1
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	1.36
logP	2.2805
PSA	30.21
MR	43.261
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.91102
PM7_Total_Energy_ev	-1857.39196
PM7_Electronic_Energy_ev	-9783.82219
PM7_Dipole_Debye	3.52265
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.756
PM7_LUMO_Energy_ev	0.654
PM7_COSMO_Area_square_ang	196.02
PM7_COSMO_Volue_cubic_ang	199.71
PM7_Electron_Affinity_ev	-0.654
PM7_Ionization_Energy_ev	8.756
PM7_Energy_Gap_ev	9.41
PM7_Global_Hardness_ev	4.705
PM7_Global_Softness_ev	0.21253985122210414
PM7_Chemical_Potential_ev	-4.051
PM7_Electronigativity_ev	4.051
PM7_Back_Donation_Energy_ev	-1.17625
PM7_Electrophilicity_ev	1.7439533475026567
OPENEYE_Name	(3~{R})-3-(5-methyl-2-furyl)butanal
SMILES	c1cc(oc1C)C(C)CC=O
Canonical_SMILES	C[C@@H](c1ccc(o1)C)CC=O
InChI	1/C9H12O2/c1-7(5-6-10)9-4-3-8(2)11-9/h3-4,6-7H,5H2,1-2H3
InChI_3D	1S/C9H12O2/c1-7(5-6-10)9-4-3-8(2)11-9/h3-4,6-7H,5H2,1-2H3/t7-/m1/s1
AuxInfo	1/0/N:7,6,1,2,8,5,9,3,4,10,11/rA:23cCCCCCCCCCOOHHHHHHHHHHHH/rB:s1;d1;d2;;s3;;s5;s4s7s8;d5;s3s4;s1;s2;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.363,3.3932,0;-1.2577,1.2604,0;3.9299,1.7979,0;2.6707,2.4417,0;2.9784,1.4902,0;3.0332,4.1354,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;1.8741,3.4979,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;3.7761,2.2737,0;4.0837,1.3222,0;4.4056,1.9518,0;3.1465,2.5956,0;2.195,2.2879,0;3.1322,1.0145,0;
Duplicates	ChEBI179255_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179255_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179255_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179255_s0.sdf