CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101538_s0_p0 (1627)

Formula C₂₄H₄₇N₃O₂S

MW 441.71

InChIKey ICFLJHGXRDQSAM-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 30

Number_Rings 1

Number_Bonds 77

Rotat_Bonds 19

Unbranched_Chain 12

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.59

logP 5.9042

PSA 100.73

MR 135.679

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.64119

PM7_Total_Energy_ev -4911.12708

PM7_Electronic_Energy_ev -45384.98378

PM7_Dipole_Debye 5.94393

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.549

PM7_LUMO_Energy_ev 0.112

PM7_COSMO_Area_square_ang 534.75

PM7_COSMO_Volue_cubic_ang 610.57

PM7_Electron_Affinity_ev -0.112

PM7_Ionization_Energy_ev 8.549

PM7_Energy_Gap_ev 8.661

PM7_Global_Hardness_ev 4.3305

PM7_Global_Softness_ev 0.23092021706500404

PM7_Chemical_Potential_ev -4.2185

PM7_Electronigativity_ev 4.2185

PM7_Back_Donation_Energy_ev -1.082625

PM7_Electrophilicity_ev 2.054698331601432

OPENEYE_Name (2~{S})-2-amino-4-methylsulfanyl-~{N}-[[(2~{R})-1-tridecanoyl-2-piperidyl]methyl]butanamide

SMILES C(=O)(CCCCCCCCCCCC)N1CCCCC1CNC(=O)C(CCSC)N

Canonical_SMILES CCCCCCCCCCCCC(=O)N1CCCC[C@@H]1CNC(=O)[C@H](CCSC)N

InChI 1/C24H47N3O2S/c1-3-4-5-6-7-8-9-10-11-12-16-23(28)27-18-14-13-15-21(27)20-26-24(29)22(25)17-19-30-2/h21-22H,3-20,25H2,1-2H3,(H,26,29)/f/h26H

InChI_3D 1S/C24H47N3O2S/c1-3-4-5-6-7-8-9-10-11-12-16-23(28)27-18-14-13-15-21(27)20-26-24(29)22(25)17-19-30-2/h21-22H,3-20,25H2,1-2H3,(H,26,29)/t21-,22+/m1/s1

AuxInfo 1/1/N:8,9,12,14,16,18,20,21,19,17,15,13,3,4,5,10,22,6,23,11,7,24,1,2,26,27,25,28,29,30/F:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;;;s1;s7;s8;s10;s12;s13;s14;s15;s16;s17;s18;s19s20;;s22;s2s22;s1s6s7;s24;s2s11;d1;d2;s9s23;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;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;s21;s22;s22;s23;s23;s24;s26;s26;s27;/rC:0,3.0104,0;3.9149,.0795,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-10.3923,9.0104,0;.6935,-3.7444,0;-.866,3.5104,0;2.5903,1.1954,0;-9.5263,8.5104,0;-1.7321,4.0104,0;-8.6603,8.0104,0;-2.5981,4.5104,0;-7.7942,7.5104,0;-3.4641,5.0104,0;-6.9282,7.0104,0;-4.3301,5.5104,0;-6.0622,6.5104,0;-5.1962,6.0104,0;2.6264,-1.4501,0;1.9821,-2.2149,0;3.2707,-.6853,0;0,2.0104,0;4.0354,-1.3296,0;3.5748,1.0198,0;.866,3.5104,0;4.8994,-.0961,0;1.3378,-2.9796,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;-10.1423,9.4434,0;-10.6423,8.5774,0;-10.8253,9.2604,0;1.0759,-4.0666,0;.3111,-3.4223,0;.3713,-4.1268,0;-.616,3.9434,0;-1.116,3.0774,0;2.5025,.7032,0;2.6781,1.6877,0;-9.7763,8.0774,0;-9.2763,8.9434,0;-1.4821,4.4434,0;-1.9821,3.5774,0;-8.9103,7.5774,0;-8.4103,8.4434,0;-2.3481,4.9434,0;-2.8481,4.0774,0;-8.0442,7.0774,0;-7.5442,7.9434,0;-3.2141,5.4434,0;-3.7141,4.5774,0;-7.1782,6.5774,0;-6.6782,7.4434,0;-4.0801,5.9434,0;-4.5801,5.0774,0;-6.3122,6.0774,0;-5.8122,6.9434,0;-4.9462,6.4434,0;-5.4462,5.5774,0;2.244,-1.1279,0;3.0088,-1.7722,0;2.3645,-2.537,0;1.5997,-1.8927,0;2.8883,-.3632,0;4.5056,-1.1595,0;3.9476,-1.8218,0;3.8969,1.4022,0;

Duplicates CHEMBL101538_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101538_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101538_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101538_s0_p0.sdf

Formula	C₂₄H₄₇N₃O₂S
MW	441.71
InChIKey	ICFLJHGXRDQSAM-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	30
Number_Rings	1
Number_Bonds	77
Rotat_Bonds	19
Unbranched_Chain	12
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.59
logP	5.9042
PSA	100.73
MR	135.679
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.64119
PM7_Total_Energy_ev	-4911.12708
PM7_Electronic_Energy_ev	-45384.98378
PM7_Dipole_Debye	5.94393
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.549
PM7_LUMO_Energy_ev	0.112
PM7_COSMO_Area_square_ang	534.75
PM7_COSMO_Volue_cubic_ang	610.57
PM7_Electron_Affinity_ev	-0.112
PM7_Ionization_Energy_ev	8.549
PM7_Energy_Gap_ev	8.661
PM7_Global_Hardness_ev	4.3305
PM7_Global_Softness_ev	0.23092021706500404
PM7_Chemical_Potential_ev	-4.2185
PM7_Electronigativity_ev	4.2185
PM7_Back_Donation_Energy_ev	-1.082625
PM7_Electrophilicity_ev	2.054698331601432
OPENEYE_Name	(2~{S})-2-amino-4-methylsulfanyl-~{N}-[[(2~{R})-1-tridecanoyl-2-piperidyl]methyl]butanamide
SMILES	C(=O)(CCCCCCCCCCCC)N1CCCCC1CNC(=O)C(CCSC)N
Canonical_SMILES	CCCCCCCCCCCCC(=O)N1CCCC[C@@H]1CNC(=O)[C@H](CCSC)N
InChI	1/C24H47N3O2S/c1-3-4-5-6-7-8-9-10-11-12-16-23(28)27-18-14-13-15-21(27)20-26-24(29)22(25)17-19-30-2/h21-22H,3-20,25H2,1-2H3,(H,26,29)/f/h26H
InChI_3D	1S/C24H47N3O2S/c1-3-4-5-6-7-8-9-10-11-12-16-23(28)27-18-14-13-15-21(27)20-26-24(29)22(25)17-19-30-2/h21-22H,3-20,25H2,1-2H3,(H,26,29)/t21-,22+/m1/s1
AuxInfo	1/1/N:8,9,12,14,16,18,20,21,19,17,15,13,3,4,5,10,22,6,23,11,7,24,1,2,26,27,25,28,29,30/F:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;;;s1;s7;s8;s10;s12;s13;s14;s15;s16;s17;s18;s19s20;;s22;s2s22;s1s6s7;s24;s2s11;d1;d2;s9s23;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;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;s21;s22;s22;s23;s23;s24;s26;s26;s27;/rC:0,3.0104,0;3.9149,.0795,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-10.3923,9.0104,0;.6935,-3.7444,0;-.866,3.5104,0;2.5903,1.1954,0;-9.5263,8.5104,0;-1.7321,4.0104,0;-8.6603,8.0104,0;-2.5981,4.5104,0;-7.7942,7.5104,0;-3.4641,5.0104,0;-6.9282,7.0104,0;-4.3301,5.5104,0;-6.0622,6.5104,0;-5.1962,6.0104,0;2.6264,-1.4501,0;1.9821,-2.2149,0;3.2707,-.6853,0;0,2.0104,0;4.0354,-1.3296,0;3.5748,1.0198,0;.866,3.5104,0;4.8994,-.0961,0;1.3378,-2.9796,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;-10.1423,9.4434,0;-10.6423,8.5774,0;-10.8253,9.2604,0;1.0759,-4.0666,0;.3111,-3.4223,0;.3713,-4.1268,0;-.616,3.9434,0;-1.116,3.0774,0;2.5025,.7032,0;2.6781,1.6877,0;-9.7763,8.0774,0;-9.2763,8.9434,0;-1.4821,4.4434,0;-1.9821,3.5774,0;-8.9103,7.5774,0;-8.4103,8.4434,0;-2.3481,4.9434,0;-2.8481,4.0774,0;-8.0442,7.0774,0;-7.5442,7.9434,0;-3.2141,5.4434,0;-3.7141,4.5774,0;-7.1782,6.5774,0;-6.6782,7.4434,0;-4.0801,5.9434,0;-4.5801,5.0774,0;-6.3122,6.0774,0;-5.8122,6.9434,0;-4.9462,6.4434,0;-5.4462,5.5774,0;2.244,-1.1279,0;3.0088,-1.7722,0;2.3645,-2.537,0;1.5997,-1.8927,0;2.8883,-.3632,0;4.5056,-1.1595,0;3.9476,-1.8218,0;3.8969,1.4022,0;
Duplicates	CHEMBL101538_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101538_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101538_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101538_s0_p0.sdf