CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI21780 (7352)

Formula C₁₉H₃₇NO₃S

MW 359.57

InChIKey YYHOQQKJSHXDEN-MMRXBHCZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 24

Number_Rings 0

Number_Bonds 60

Rotat_Bonds 20

Unbranched_Chain 15

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.96

logP 5.3578

PSA 105.2

MR 106.149

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -204.86316

PM7_Total_Energy_ev -4084.81075

PM7_Electronic_Energy_ev -29809.86277

PM7_Dipole_Debye 2.20259

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.095

PM7_LUMO_Energy_ev -0.57

PM7_COSMO_Area_square_ang 463.83

PM7_COSMO_Volue_cubic_ang 496.13

PM7_Electron_Affinity_ev 0.57

PM7_Ionization_Energy_ev 9.095

PM7_Energy_Gap_ev 8.525

PM7_Global_Hardness_ev 4.2625

PM7_Global_Softness_ev 0.23460410557184752

PM7_Chemical_Potential_ev -4.8325

PM7_Electronigativity_ev 4.8325

PM7_Back_Donation_Energy_ev -1.065625

PM7_Electrophilicity_ev 2.7393614369501464

OPENEYE_Name (2~{R})-2-(hexadecanoylamino)-3-sulfanyl-propanoic acid

SMILES C(=O)(CCCCCCCCCCCCCCC)NC(C(=O)O)CS

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)O)CS

InChI 1/C19H37NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)20-17(16-24)19(22)23/h17,24H,2-16H2,1H3,(H,20,21)(H,22,23)/f/h20,22H

InChI_3D 1S/C19H37NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)20-17(16-24)19(22)23/h17,24H,2-16H2,1H3,(H,20,21)(H,22,23)/t17-/m0/s1

AuxInfo 1/1/N:3,5,7,9,11,13,15,17,16,14,12,10,8,6,4,18,19,1,2,20,21,22,23,24/E:(22,23)/F:3,5,7,9,11,13,15,17,16,14,12,10,8,6,4,18,19,1,2,20,21,23,22,24/rA:61cCCCCCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15s16;;s2s18;s1s19;d1;d2;s2;s18;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s23;s24;/rC:;-.866,2.2321,0;-7.5,-12.9904,0;-.5,-.866,0;-7,-12.1244,0;-1,-1.7321,0;-6.5,-11.2583,0;-1.5,-2.5981,0;-6,-10.3923,0;-2,-3.4641,0;-5.5,-9.5263,0;-2.5,-4.3301,0;-5,-8.6603,0;-3,-5.1962,0;-4.5,-7.7942,0;-3.5,-6.0622,0;-4,-6.9282,0;.5,2.5981,0;0,1.7321,0;-.5,.866,0;1,0,0;-1.7321,1.7321,0;-.866,3.2321,0;1,3.4641,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-7.75,-13.4234,0;-.067,-1.116,0;-.933,-.616,0;-6.567,-12.3744,0;-7.433,-11.8744,0;-.567,-1.9821,0;-1.433,-1.4821,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.567,-7.1782,0;-4.433,-6.6782,0;.067,2.8481,0;.933,2.3481,0;.433,1.4821,0;-1,.866,0;-1.299,3.4821,0;.75,3.8971,0;

Duplicates ChEBI21780

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21780.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21780.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21780.sdf

Formula	C₁₉H₃₇NO₃S
MW	359.57
InChIKey	YYHOQQKJSHXDEN-MMRXBHCZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	24
Number_Rings	0
Number_Bonds	60
Rotat_Bonds	20
Unbranched_Chain	15
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.96
logP	5.3578
PSA	105.2
MR	106.149
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-204.86316
PM7_Total_Energy_ev	-4084.81075
PM7_Electronic_Energy_ev	-29809.86277
PM7_Dipole_Debye	2.20259
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.095
PM7_LUMO_Energy_ev	-0.57
PM7_COSMO_Area_square_ang	463.83
PM7_COSMO_Volue_cubic_ang	496.13
PM7_Electron_Affinity_ev	0.57
PM7_Ionization_Energy_ev	9.095
PM7_Energy_Gap_ev	8.525
PM7_Global_Hardness_ev	4.2625
PM7_Global_Softness_ev	0.23460410557184752
PM7_Chemical_Potential_ev	-4.8325
PM7_Electronigativity_ev	4.8325
PM7_Back_Donation_Energy_ev	-1.065625
PM7_Electrophilicity_ev	2.7393614369501464
OPENEYE_Name	(2~{R})-2-(hexadecanoylamino)-3-sulfanyl-propanoic acid
SMILES	C(=O)(CCCCCCCCCCCCCCC)NC(C(=O)O)CS
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)O)CS
InChI	1/C19H37NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)20-17(16-24)19(22)23/h17,24H,2-16H2,1H3,(H,20,21)(H,22,23)/f/h20,22H
InChI_3D	1S/C19H37NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)20-17(16-24)19(22)23/h17,24H,2-16H2,1H3,(H,20,21)(H,22,23)/t17-/m0/s1
AuxInfo	1/1/N:3,5,7,9,11,13,15,17,16,14,12,10,8,6,4,18,19,1,2,20,21,22,23,24/E:(22,23)/F:3,5,7,9,11,13,15,17,16,14,12,10,8,6,4,18,19,1,2,20,21,23,22,24/rA:61cCCCCCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15s16;;s2s18;s1s19;d1;d2;s2;s18;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s23;s24;/rC:;-.866,2.2321,0;-7.5,-12.9904,0;-.5,-.866,0;-7,-12.1244,0;-1,-1.7321,0;-6.5,-11.2583,0;-1.5,-2.5981,0;-6,-10.3923,0;-2,-3.4641,0;-5.5,-9.5263,0;-2.5,-4.3301,0;-5,-8.6603,0;-3,-5.1962,0;-4.5,-7.7942,0;-3.5,-6.0622,0;-4,-6.9282,0;.5,2.5981,0;0,1.7321,0;-.5,.866,0;1,0,0;-1.7321,1.7321,0;-.866,3.2321,0;1,3.4641,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-7.75,-13.4234,0;-.067,-1.116,0;-.933,-.616,0;-6.567,-12.3744,0;-7.433,-11.8744,0;-.567,-1.9821,0;-1.433,-1.4821,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.567,-7.1782,0;-4.433,-6.6782,0;.067,2.8481,0;.933,2.3481,0;.433,1.4821,0;-1,.866,0;-1.299,3.4821,0;.75,3.8971,0;
Duplicates	ChEBI21780
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21780.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21780.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21780.sdf