CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190106 (104199)

Formula C₂₁H₄₁NO₃S

MW 387.62

InChIKey FCVASHHBGGKTGT-VVKINWOJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 26

Number_Rings 0

Number_Bonds 66

Rotat_Bonds 21

Unbranched_Chain 15

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.41

logP 6.1811

PSA 91.7

MR 115.425

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -212.49701

PM7_Total_Energy_ev -4384.59992

PM7_Electronic_Energy_ev -33942.85395

PM7_Dipole_Debye 4.19379

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.541

PM7_LUMO_Energy_ev 0.12

PM7_COSMO_Area_square_ang 496.79

PM7_COSMO_Volue_cubic_ang 550.57

PM7_Electron_Affinity_ev -0.12

PM7_Ionization_Energy_ev 8.541

PM7_Energy_Gap_ev 8.661

PM7_Global_Hardness_ev 4.3305

PM7_Global_Softness_ev 0.23092021706500404

PM7_Chemical_Potential_ev -4.2105

PM7_Electronigativity_ev 4.2105

PM7_Back_Donation_Energy_ev -1.082625

PM7_Electrophilicity_ev 2.046912625562868

OPENEYE_Name (2~{S})-2-(hexadecanoylamino)-4-methylsulfanyl-butanoic acid

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

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

InChI 1/C21H41NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)22-19(21(24)25)17-18-26-2/h19H,3-18H2,1-2H3,(H,22,23)(H,24,25)/f/h22,24H

InChI_3D 1S/C21H41NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)22-19(21(24)25)17-18-26-2/h19H,3-18H2,1-2H3,(H,22,23)(H,24,25)/t19-/m0/s1

AuxInfo 1/1/N:3,4,6,8,10,12,14,16,18,17,15,13,11,9,7,5,19,20,21,1,2,22,23,24,25,26/E:(24,25)/F:3,4,6,8,10,12,14,16,18,17,15,13,11,9,7,5,19,20,21,1,2,22,23,25,24,26/rA:67cCCCCCCCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s17;;s19;s2s19;s1s21;d1;d2;s2;s4s20;s3;s3;s3;s4;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;s19;s20;s20;s21;s22;s25;/rC:;-.866,2.2321,0;-7.5,-12.9904,0;2,5.1962,0;-.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;1,3.4641,0;0,1.7321,0;-.5,.866,0;1,0,0;-.866,3.2321,0;-1.7321,1.7321,0;1.5,4.3301,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-7.75,-13.4234,0;1.567,5.4462,0;2.433,4.9462,0;2.25,5.6292,0;-.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;.933,2.3481,0;.067,2.8481,0;.567,3.7141,0;1.433,3.2141,0;.433,1.4821,0;-1,.866,0;-2.1651,1.9821,0;

Duplicates ChEBI190106

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190106.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190106.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190106.sdf

Formula	C₂₁H₄₁NO₃S
MW	387.62
InChIKey	FCVASHHBGGKTGT-VVKINWOJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	26
Number_Rings	0
Number_Bonds	66
Rotat_Bonds	21
Unbranched_Chain	15
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.41
logP	6.1811
PSA	91.7
MR	115.425
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-212.49701
PM7_Total_Energy_ev	-4384.59992
PM7_Electronic_Energy_ev	-33942.85395
PM7_Dipole_Debye	4.19379
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.541
PM7_LUMO_Energy_ev	0.12
PM7_COSMO_Area_square_ang	496.79
PM7_COSMO_Volue_cubic_ang	550.57
PM7_Electron_Affinity_ev	-0.12
PM7_Ionization_Energy_ev	8.541
PM7_Energy_Gap_ev	8.661
PM7_Global_Hardness_ev	4.3305
PM7_Global_Softness_ev	0.23092021706500404
PM7_Chemical_Potential_ev	-4.2105
PM7_Electronigativity_ev	4.2105
PM7_Back_Donation_Energy_ev	-1.082625
PM7_Electrophilicity_ev	2.046912625562868
OPENEYE_Name	(2~{S})-2-(hexadecanoylamino)-4-methylsulfanyl-butanoic acid
SMILES	C(=O)(CCCCCCCCCCCCCCC)NC(C(=O)O)CCSC
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)O)CCSC
InChI	1/C21H41NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)22-19(21(24)25)17-18-26-2/h19H,3-18H2,1-2H3,(H,22,23)(H,24,25)/f/h22,24H
InChI_3D	1S/C21H41NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)22-19(21(24)25)17-18-26-2/h19H,3-18H2,1-2H3,(H,22,23)(H,24,25)/t19-/m0/s1
AuxInfo	1/1/N:3,4,6,8,10,12,14,16,18,17,15,13,11,9,7,5,19,20,21,1,2,22,23,24,25,26/E:(24,25)/F:3,4,6,8,10,12,14,16,18,17,15,13,11,9,7,5,19,20,21,1,2,22,23,25,24,26/rA:67cCCCCCCCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s17;;s19;s2s19;s1s21;d1;d2;s2;s4s20;s3;s3;s3;s4;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;s19;s20;s20;s21;s22;s25;/rC:;-.866,2.2321,0;-7.5,-12.9904,0;2,5.1962,0;-.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;1,3.4641,0;0,1.7321,0;-.5,.866,0;1,0,0;-.866,3.2321,0;-1.7321,1.7321,0;1.5,4.3301,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-7.75,-13.4234,0;1.567,5.4462,0;2.433,4.9462,0;2.25,5.6292,0;-.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;.933,2.3481,0;.067,2.8481,0;.567,3.7141,0;1.433,3.2141,0;.433,1.4821,0;-1,.866,0;-2.1651,1.9821,0;
Duplicates	ChEBI190106
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190106.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190106.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190106.sdf