CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29646_t1 (8751)

Formula C₁₅H₁₇NO₄S

MW 307.36

InChIKey QANWWNJBRQHIGT-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 38

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.78

logP 2.6341

PSA 111.93

MR 84.0955

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.01318

PM7_Total_Energy_ev -3616.1136

PM7_Electronic_Energy_ev -22554.11515

PM7_Dipole_Debye 5.06792

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.125

PM7_LUMO_Energy_ev -1.097

PM7_COSMO_Area_square_ang 343.16

PM7_COSMO_Volue_cubic_ang 362.93

PM7_Electron_Affinity_ev 1.097

PM7_Ionization_Energy_ev 9.125

PM7_Energy_Gap_ev 8.028

PM7_Global_Hardness_ev 4.014

PM7_Global_Softness_ev 0.2491280518186348

PM7_Chemical_Potential_ev -5.111

PM7_Electronigativity_ev 5.111

PM7_Back_Donation_Energy_ev -1.0035

PM7_Electrophilicity_ev 3.2539014698555055

OPENEYE_Name ~{S}-(2-acetamidoethyl) (2~{Z},4~{E})-3-hydroxy-5-(4-hydroxyphenyl)penta-2,4-dienethioate

SMILES c1cc(ccc1C=CC(=CC(=O)SCCNC(=O)C)O)O

Canonical_SMILES O/C(=CC(=O)SCCNC(=O)C)/C=C/c1ccc(cc1)O

InChI 1/C15H17NO4S/c1-11(17)16-8-9-21-15(20)10-14(19)7-4-12-2-5-13(18)6-3-12/h2-7,10,18-19H,8-9H2,1H3,(H,16,17)/f/h16H

InChI_3D 1S/C15H17NO4S/c1-11(17)16-8-9-21-15(20)10-14(19)7-4-12-2-5-13(18)6-3-12/h2-7,10,18-19H,8-9H2,1H3,(H,16,17)/b7-4+,14-10-

AuxInfo 1/1/N:12,1,2,7,3,4,8,14,15,13,10,5,6,9,11,16,18,20,17,19,21/E:(2,3)(5,6)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;;;s10;w9s11;;s14;s10s14;s9;d10;d11;s6;s11s15;s1;s2;s3;s4;s7;s8;s12;s12;s12;s13;s14;s14;s15;s15;s16;s17;s20;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-.866,-1.5,0;-.866,-2.5,0;-6.9282,-2,0;-2.5981,-2.5,0;-7.7942,-1.5,0;-1.7321,-3,0;-5.1962,-2,0;-4.3301,-2.5,0;-6.0622,-1.5,0;0,-3,0;-6.9282,-3,0;-2.5981,-1.5,0;0,3.0104,0;-3.4641,-3,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,-1.25,0;-1.299,-1.25,0;-8.0442,-1.933,0;-7.5442,-1.067,0;-8.2272,-1.25,0;-1.7321,-3.5,0;-5.4462,-2.433,0;-4.9462,-1.567,0;-4.0801,-2.067,0;-4.5801,-2.933,0;-6.0622,-1,0;0,-3.5,0;-.433,3.2604,0;

Duplicates ChEBI29646_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29646_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29646_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29646_t1.sdf

Formula	C₁₅H₁₇NO₄S
MW	307.36
InChIKey	QANWWNJBRQHIGT-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	38
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.78
logP	2.6341
PSA	111.93
MR	84.0955
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.01318
PM7_Total_Energy_ev	-3616.1136
PM7_Electronic_Energy_ev	-22554.11515
PM7_Dipole_Debye	5.06792
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.125
PM7_LUMO_Energy_ev	-1.097
PM7_COSMO_Area_square_ang	343.16
PM7_COSMO_Volue_cubic_ang	362.93
PM7_Electron_Affinity_ev	1.097
PM7_Ionization_Energy_ev	9.125
PM7_Energy_Gap_ev	8.028
PM7_Global_Hardness_ev	4.014
PM7_Global_Softness_ev	0.2491280518186348
PM7_Chemical_Potential_ev	-5.111
PM7_Electronigativity_ev	5.111
PM7_Back_Donation_Energy_ev	-1.0035
PM7_Electrophilicity_ev	3.2539014698555055
OPENEYE_Name	~{S}-(2-acetamidoethyl) (2~{Z},4~{E})-3-hydroxy-5-(4-hydroxyphenyl)penta-2,4-dienethioate
SMILES	c1cc(ccc1C=CC(=CC(=O)SCCNC(=O)C)O)O
Canonical_SMILES	O/C(=CC(=O)SCCNC(=O)C)/C=C/c1ccc(cc1)O
InChI	1/C15H17NO4S/c1-11(17)16-8-9-21-15(20)10-14(19)7-4-12-2-5-13(18)6-3-12/h2-7,10,18-19H,8-9H2,1H3,(H,16,17)/f/h16H
InChI_3D	1S/C15H17NO4S/c1-11(17)16-8-9-21-15(20)10-14(19)7-4-12-2-5-13(18)6-3-12/h2-7,10,18-19H,8-9H2,1H3,(H,16,17)/b7-4+,14-10-
AuxInfo	1/1/N:12,1,2,7,3,4,8,14,15,13,10,5,6,9,11,16,18,20,17,19,21/E:(2,3)(5,6)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;;;s10;w9s11;;s14;s10s14;s9;d10;d11;s6;s11s15;s1;s2;s3;s4;s7;s8;s12;s12;s12;s13;s14;s14;s15;s15;s16;s17;s20;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-.866,-1.5,0;-.866,-2.5,0;-6.9282,-2,0;-2.5981,-2.5,0;-7.7942,-1.5,0;-1.7321,-3,0;-5.1962,-2,0;-4.3301,-2.5,0;-6.0622,-1.5,0;0,-3,0;-6.9282,-3,0;-2.5981,-1.5,0;0,3.0104,0;-3.4641,-3,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,-1.25,0;-1.299,-1.25,0;-8.0442,-1.933,0;-7.5442,-1.067,0;-8.2272,-1.25,0;-1.7321,-3.5,0;-5.4462,-2.433,0;-4.9462,-1.567,0;-4.0801,-2.067,0;-4.5801,-2.933,0;-6.0622,-1,0;0,-3.5,0;-.433,3.2604,0;
Duplicates	ChEBI29646_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29646_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29646_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29646_t1.sdf