CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101538_s0_p7 (1628)

Formula C₂₄H₄₈N₃O₂S

MW 442.72

InChIKey ICFLJHGXRDQSAM-CWPLVDMNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 78

Number_Heavy_Atoms 30

Number_Rings 1

Number_Bonds 78

Rotat_Bonds 19

Unbranched_Chain 12

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.59

logP 4.4871

PSA 102.35

MR 136.937

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.42883

PM7_Total_Energy_ev -4917.82774

PM7_Electronic_Energy_ev -45272.137

PM7_Dipole_Debye 25.35716

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.405

PM7_LUMO_Energy_ev -4.15

PM7_COSMO_Area_square_ang 541.73

PM7_COSMO_Volue_cubic_ang 610.63

PM7_Electron_Affinity_ev 4.15

PM7_Ionization_Energy_ev 11.405

PM7_Energy_Gap_ev 7.255

PM7_Global_Hardness_ev 3.6275

PM7_Global_Softness_ev 0.27567195037904896

PM7_Chemical_Potential_ev -7.7775

PM7_Electronigativity_ev 7.7775

PM7_Back_Donation_Energy_ev -0.906875

PM7_Electrophilicity_ev 8.337630082701585

OPENEYE_Name [(1~{S})-3-methylsulfanyl-1-[[(2~{R})-1-tridecanoyl-2-piperidyl]methylcarbamoyl]propyl]ammonium

SMILES C(=O)(CCCCCCCCCCCC)N1CCCCC1CNC(=O)C(CCSC)[NH3+]

Canonical_SMILES CCCCCCCCCCCCC(=O)N1CCCC[C@@H]1CNC(=O)[C@H](CCSC)[NH3+]

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)/p+1/fC24H48N3O2S/h25-26H/q+1

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)/p+1/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:78cCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/rC:0,3.7604,0;2.8037,4.2529,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-10.3923,9.7604,0;6.9028,3.8084,0;-.866,4.2604,0;1.4725,3.1448,0;-9.5263,9.2604,0;-1.7321,4.7604,0;-8.6603,8.7604,0;-2.5981,5.2604,0;-7.7942,8.2604,0;-3.4641,5.7604,0;-6.9282,7.7604,0;-4.3301,6.2604,0;-6.0622,7.2604,0;-5.1962,6.7604,0;4.0878,4.8455,0;5.0261,4.4998,0;3.1494,5.1912,0;0,2.0104,0;2.2111,5.537,0;1.8182,4.0831,0;.866,4.2604,0;3.4435,3.4843,0;5.9644,4.1541,0;.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;1.3597,1.4149,0;-10.1423,10.1934,0;-10.6423,9.3274,0;-10.8253,10.0104,0;6.7299,3.3392,0;7.0756,4.2776,0;7.3719,3.6355,0;-.616,4.6934,0;-1.116,3.8274,0;1.9417,2.9719,0;1.0033,3.3177,0;-9.7763,8.8274,0;-9.2763,9.6934,0;-1.4821,5.1934,0;-1.9821,4.3274,0;-8.9103,8.3274,0;-8.4103,9.1934,0;-2.3481,5.6934,0;-2.8481,4.8274,0;-8.0442,7.8274,0;-7.5442,8.6934,0;-3.2141,6.1934,0;-3.7141,5.3274,0;-7.1782,7.3274,0;-6.6782,8.1934,0;-4.0801,6.6934,0;-4.5801,5.8274,0;-6.3122,6.8274,0;-5.8122,7.6934,0;-4.9462,7.1934,0;-5.4462,6.3274,0;4.2606,5.3147,0;3.9149,4.3764,0;4.8532,4.0306,0;5.1989,4.969,0;3.3223,5.6604,0;2.3839,6.0061,0;2.0382,5.0678,0;1.4983,4.4674,0;1.7419,5.7098,0;

Duplicates CHEMBL101538_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101538_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101538_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101538_s0_p7.sdf

Formula	C₂₄H₄₈N₃O₂S
MW	442.72
InChIKey	ICFLJHGXRDQSAM-CWPLVDMNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	78
Number_Heavy_Atoms	30
Number_Rings	1
Number_Bonds	78
Rotat_Bonds	19
Unbranched_Chain	12
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.59
logP	4.4871
PSA	102.35
MR	136.937
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.42883
PM7_Total_Energy_ev	-4917.82774
PM7_Electronic_Energy_ev	-45272.137
PM7_Dipole_Debye	25.35716
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.405
PM7_LUMO_Energy_ev	-4.15
PM7_COSMO_Area_square_ang	541.73
PM7_COSMO_Volue_cubic_ang	610.63
PM7_Electron_Affinity_ev	4.15
PM7_Ionization_Energy_ev	11.405
PM7_Energy_Gap_ev	7.255
PM7_Global_Hardness_ev	3.6275
PM7_Global_Softness_ev	0.27567195037904896
PM7_Chemical_Potential_ev	-7.7775
PM7_Electronigativity_ev	7.7775
PM7_Back_Donation_Energy_ev	-0.906875
PM7_Electrophilicity_ev	8.337630082701585
OPENEYE_Name	[(1~{S})-3-methylsulfanyl-1-[[(2~{R})-1-tridecanoyl-2-piperidyl]methylcarbamoyl]propyl]ammonium
SMILES	C(=O)(CCCCCCCCCCCC)N1CCCCC1CNC(=O)C(CCSC)[NH3+]
Canonical_SMILES	CCCCCCCCCCCCC(=O)N1CCCC[C@@H]1CNC(=O)[C@H](CCSC)[NH3+]
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)/p+1/fC24H48N3O2S/h25-26H/q+1
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)/p+1/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:78cCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/rC:0,3.7604,0;2.8037,4.2529,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-10.3923,9.7604,0;6.9028,3.8084,0;-.866,4.2604,0;1.4725,3.1448,0;-9.5263,9.2604,0;-1.7321,4.7604,0;-8.6603,8.7604,0;-2.5981,5.2604,0;-7.7942,8.2604,0;-3.4641,5.7604,0;-6.9282,7.7604,0;-4.3301,6.2604,0;-6.0622,7.2604,0;-5.1962,6.7604,0;4.0878,4.8455,0;5.0261,4.4998,0;3.1494,5.1912,0;0,2.0104,0;2.2111,5.537,0;1.8182,4.0831,0;.866,4.2604,0;3.4435,3.4843,0;5.9644,4.1541,0;.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;1.3597,1.4149,0;-10.1423,10.1934,0;-10.6423,9.3274,0;-10.8253,10.0104,0;6.7299,3.3392,0;7.0756,4.2776,0;7.3719,3.6355,0;-.616,4.6934,0;-1.116,3.8274,0;1.9417,2.9719,0;1.0033,3.3177,0;-9.7763,8.8274,0;-9.2763,9.6934,0;-1.4821,5.1934,0;-1.9821,4.3274,0;-8.9103,8.3274,0;-8.4103,9.1934,0;-2.3481,5.6934,0;-2.8481,4.8274,0;-8.0442,7.8274,0;-7.5442,8.6934,0;-3.2141,6.1934,0;-3.7141,5.3274,0;-7.1782,7.3274,0;-6.6782,8.1934,0;-4.0801,6.6934,0;-4.5801,5.8274,0;-6.3122,6.8274,0;-5.8122,7.6934,0;-4.9462,7.1934,0;-5.4462,6.3274,0;4.2606,5.3147,0;3.9149,4.3764,0;4.8532,4.0306,0;5.1989,4.969,0;3.3223,5.6604,0;2.3839,6.0061,0;2.0382,5.0678,0;1.4983,4.4674,0;1.7419,5.7098,0;
Duplicates	CHEMBL101538_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101538_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101538_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101538_s0_p7.sdf