CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189146 (103398)

Formula C₁₄H₁₄O₃S

MW 262.32

InChIKey OUUNDDNGUOPFBR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.72

logP 3.5341

PSA 64.74

MR 72.4385

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.0065

PM7_Total_Energy_ev -2969.6001

PM7_Electronic_Energy_ev -18624.87681

PM7_Dipole_Debye 5.15079

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.515

PM7_LUMO_Energy_ev -0.552

PM7_COSMO_Area_square_ang 289.7

PM7_COSMO_Volue_cubic_ang 315.48

PM7_Electron_Affinity_ev 0.552

PM7_Ionization_Energy_ev 8.515

PM7_Energy_Gap_ev 7.963

PM7_Global_Hardness_ev 3.9815

PM7_Global_Softness_ev 0.25116162250408136

PM7_Chemical_Potential_ev -4.5335

PM7_Electronigativity_ev 4.5335

PM7_Back_Donation_Energy_ev -0.995375

PM7_Electrophilicity_ev 2.5810149755117417

OPENEYE_Name 3-(2-furylmethylsulfanylmethyl)-4-methoxy-benzaldehyde

SMILES c1cc(oc1)CSCc2cc(ccc2OC)C=O

Canonical_SMILES COc1ccc(cc1CSCc1ccco1)C=O

InChI 1/C14H14O3S/c1-16-14-5-4-11(8-15)7-12(14)9-18-10-13-3-2-6-17-13/h2-8H,9-10H2,1H3

InChI_3D 1S/C14H14O3S/c1-16-14-5-4-11(8-15)7-12(14)9-18-10-13-3-2-6-17-13/h2-8H,9-10H2,1H3

AuxInfo 1/0/N:12,1,4,2,3,6,5,11,13,14,7,8,10,9,15,17,16,18/rA:32nCCCCCCCCCCCCCCOOOSHHHHHHHHHHHHHH/rB:;d2;s1;;d1;s2d5;s5;s3d8;d4;s7;;s8;s10;d11;s6s10;s9s12;s13s14;s1;s2;s3;s4;s5;s6;s11;s12;s12;s12;s13;s13;s14;s14;/rC:;7.738,3.0388,0;7.5305,2.0552,0;1.0015,0,0;6.0403,3.3969,0;-.3065,.9518,0;6.9918,3.7046,0;5.8329,2.4133,0;6.5769,1.7375,0;1.3133,.9518,0;7.1982,4.6831,0;5.4199,.4485,0;4.1678,1.8749,0;2.2648,1.2595,0;8.1488,4.9936,0;.5008,1.5426,0;6.3705,.759,0;3.2163,1.5672,0;-.2944,-.4041,0;8.213,3.1947,0;7.9036,1.7223,0;1.2949,-.4049,0;5.6687,3.7314,0;-.7821,1.1061,0;6.8261,5.0171,0;5.2647,.9238,0;5.5752,-.0268,0;4.9446,.2933,0;4.3216,1.3991,0;4.0139,2.3506,0;2.1109,1.7352,0;2.4186,.7837,0;

Duplicates ChEBI189146

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189146.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189146.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189146.sdf

Formula	C₁₄H₁₄O₃S
MW	262.32
InChIKey	OUUNDDNGUOPFBR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.72
logP	3.5341
PSA	64.74
MR	72.4385
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.0065
PM7_Total_Energy_ev	-2969.6001
PM7_Electronic_Energy_ev	-18624.87681
PM7_Dipole_Debye	5.15079
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.515
PM7_LUMO_Energy_ev	-0.552
PM7_COSMO_Area_square_ang	289.7
PM7_COSMO_Volue_cubic_ang	315.48
PM7_Electron_Affinity_ev	0.552
PM7_Ionization_Energy_ev	8.515
PM7_Energy_Gap_ev	7.963
PM7_Global_Hardness_ev	3.9815
PM7_Global_Softness_ev	0.25116162250408136
PM7_Chemical_Potential_ev	-4.5335
PM7_Electronigativity_ev	4.5335
PM7_Back_Donation_Energy_ev	-0.995375
PM7_Electrophilicity_ev	2.5810149755117417
OPENEYE_Name	3-(2-furylmethylsulfanylmethyl)-4-methoxy-benzaldehyde
SMILES	c1cc(oc1)CSCc2cc(ccc2OC)C=O
Canonical_SMILES	COc1ccc(cc1CSCc1ccco1)C=O
InChI	1/C14H14O3S/c1-16-14-5-4-11(8-15)7-12(14)9-18-10-13-3-2-6-17-13/h2-8H,9-10H2,1H3
InChI_3D	1S/C14H14O3S/c1-16-14-5-4-11(8-15)7-12(14)9-18-10-13-3-2-6-17-13/h2-8H,9-10H2,1H3
AuxInfo	1/0/N:12,1,4,2,3,6,5,11,13,14,7,8,10,9,15,17,16,18/rA:32nCCCCCCCCCCCCCCOOOSHHHHHHHHHHHHHH/rB:;d2;s1;;d1;s2d5;s5;s3d8;d4;s7;;s8;s10;d11;s6s10;s9s12;s13s14;s1;s2;s3;s4;s5;s6;s11;s12;s12;s12;s13;s13;s14;s14;/rC:;7.738,3.0388,0;7.5305,2.0552,0;1.0015,0,0;6.0403,3.3969,0;-.3065,.9518,0;6.9918,3.7046,0;5.8329,2.4133,0;6.5769,1.7375,0;1.3133,.9518,0;7.1982,4.6831,0;5.4199,.4485,0;4.1678,1.8749,0;2.2648,1.2595,0;8.1488,4.9936,0;.5008,1.5426,0;6.3705,.759,0;3.2163,1.5672,0;-.2944,-.4041,0;8.213,3.1947,0;7.9036,1.7223,0;1.2949,-.4049,0;5.6687,3.7314,0;-.7821,1.1061,0;6.8261,5.0171,0;5.2647,.9238,0;5.5752,-.0268,0;4.9446,.2933,0;4.3216,1.3991,0;4.0139,2.3506,0;2.1109,1.7352,0;2.4186,.7837,0;
Duplicates	ChEBI189146
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189146.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189146.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189146.sdf