CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33994 (10590)

Formula C₁₅H₁₇NO₄S

MW 307.36

InChIKey UPBOCTGEVBXZNT-YSFRZULJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.44

logP 1.8288

PSA 111.93

MR 81.7533

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -140.54322

PM7_Total_Energy_ev -3616.37

PM7_Electronic_Energy_ev -25487.89335

PM7_Dipole_Debye 4.57082

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.786

PM7_LUMO_Energy_ev -0.326

PM7_COSMO_Area_square_ang 305.98

PM7_COSMO_Volue_cubic_ang 352.84

PM7_Electron_Affinity_ev 0.326

PM7_Ionization_Energy_ev 8.786

PM7_Energy_Gap_ev 8.46

PM7_Global_Hardness_ev 4.23

PM7_Global_Softness_ev 0.2364066193853428

PM7_Chemical_Potential_ev -4.556

PM7_Electronigativity_ev 4.556

PM7_Back_Donation_Energy_ev -1.0575

PM7_Electrophilicity_ev 2.4535621749408985

OPENEYE_Name (2~{R})-2-acetamido-3-[[(1~{R},2~{R})-1-hydroxy-1,2-dihydronaphthalen-2-yl]sulfanyl]propanoic acid

SMILES c1ccc2c(c1)C=CC(C2O)SCC(C(=O)O)NC(=O)C

Canonical_SMILES CC(=O)N[C@H](C(=O)O)CS[C@@H]1C=Cc2c([C@H]1O)cccc2

InChI 1/C15H17NO4S/c1-9(17)16-12(15(19)20)8-21-13-7-6-10-4-2-3-5-11(10)14(13)18/h2-7,12-14,18H,8H2,1H3,(H,16,17)(H,19,20)/f/h16,19H

InChI_3D 1S/C15H17NO4S/c1-9(17)16-12(15(19)20)8-21-13-7-6-10-4-2-3-5-11(10)14(13)18/h2-7,12-14,18H,8H2,1H3,(H,16,17)(H,19,20)/t12-,13+,14+/m0/s1

AuxInfo 1/1/N:13,1,2,3,4,7,8,14,9,5,6,15,12,11,10,16,17,20,18,19,21/E:(19,20)/F:13,1,2,3,4,7,8,14,9,5,6,15,12,11,10,16,17,20,19,18,21/rA:38cCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;d7;;;s6;s8s11;s9;;s10s14;s9s15;d9;d10;s10;s11;s12s14;s1;s2;s3;s4;s7;s8;s11;s12;s13;s13;s13;s14;s14;s15;s16;s19;s20;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;3.4748,.0022,0;5.8696,3.2047,0;5.0984,5.4713,0;2.6012,1.5124,0;3.4735,1.0079,0;6.8092,2.8627,0;4.4142,3.592,0;4.7563,4.5317,0;5.696,4.1896,0;5.1035,2.562,0;6.0832,5.6449,0;4.4557,6.2374,0;1.9555,2.276,0;4.0722,2.6523,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;2.922,1.8959,0;3.966,.9214,0;6.9803,3.3325,0;6.6382,2.3928,0;7.2791,2.6916,0;4.8841,3.4209,0;3.9444,3.763,0;4.2865,4.7027,0;6.079,4.5109,0;4.6267,6.7072,0;2.1247,2.7465,0;

Duplicates ChEBI33994;ChEBI33999

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033750-0000033999/ChEBI33994.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033750-0000033999/ChEBI33994.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033750-0000033999/ChEBI33994.sdf

Formula	C₁₅H₁₇NO₄S
MW	307.36
InChIKey	UPBOCTGEVBXZNT-YSFRZULJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.44
logP	1.8288
PSA	111.93
MR	81.7533
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-140.54322
PM7_Total_Energy_ev	-3616.37
PM7_Electronic_Energy_ev	-25487.89335
PM7_Dipole_Debye	4.57082
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.786
PM7_LUMO_Energy_ev	-0.326
PM7_COSMO_Area_square_ang	305.98
PM7_COSMO_Volue_cubic_ang	352.84
PM7_Electron_Affinity_ev	0.326
PM7_Ionization_Energy_ev	8.786
PM7_Energy_Gap_ev	8.46
PM7_Global_Hardness_ev	4.23
PM7_Global_Softness_ev	0.2364066193853428
PM7_Chemical_Potential_ev	-4.556
PM7_Electronigativity_ev	4.556
PM7_Back_Donation_Energy_ev	-1.0575
PM7_Electrophilicity_ev	2.4535621749408985
OPENEYE_Name	(2~{R})-2-acetamido-3-[[(1~{R},2~{R})-1-hydroxy-1,2-dihydronaphthalen-2-yl]sulfanyl]propanoic acid
SMILES	c1ccc2c(c1)C=CC(C2O)SCC(C(=O)O)NC(=O)C
Canonical_SMILES	CC(=O)N[C@H](C(=O)O)CS[C@@H]1C=Cc2c([C@H]1O)cccc2
InChI	1/C15H17NO4S/c1-9(17)16-12(15(19)20)8-21-13-7-6-10-4-2-3-5-11(10)14(13)18/h2-7,12-14,18H,8H2,1H3,(H,16,17)(H,19,20)/f/h16,19H
InChI_3D	1S/C15H17NO4S/c1-9(17)16-12(15(19)20)8-21-13-7-6-10-4-2-3-5-11(10)14(13)18/h2-7,12-14,18H,8H2,1H3,(H,16,17)(H,19,20)/t12-,13+,14+/m0/s1
AuxInfo	1/1/N:13,1,2,3,4,7,8,14,9,5,6,15,12,11,10,16,17,20,18,19,21/E:(19,20)/F:13,1,2,3,4,7,8,14,9,5,6,15,12,11,10,16,17,20,19,18,21/rA:38cCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;d7;;;s6;s8s11;s9;;s10s14;s9s15;d9;d10;s10;s11;s12s14;s1;s2;s3;s4;s7;s8;s11;s12;s13;s13;s13;s14;s14;s15;s16;s19;s20;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;3.4748,.0022,0;5.8696,3.2047,0;5.0984,5.4713,0;2.6012,1.5124,0;3.4735,1.0079,0;6.8092,2.8627,0;4.4142,3.592,0;4.7563,4.5317,0;5.696,4.1896,0;5.1035,2.562,0;6.0832,5.6449,0;4.4557,6.2374,0;1.9555,2.276,0;4.0722,2.6523,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;2.922,1.8959,0;3.966,.9214,0;6.9803,3.3325,0;6.6382,2.3928,0;7.2791,2.6916,0;4.8841,3.4209,0;3.9444,3.763,0;4.2865,4.7027,0;6.079,4.5109,0;4.6267,6.7072,0;2.1247,2.7465,0;
Duplicates	ChEBI33994;ChEBI33999
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033750-0000033999/ChEBI33994.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033750-0000033999/ChEBI33994.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033750-0000033999/ChEBI33994.sdf