CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194212_p7 (2536801)

Formula C₂₁H₂₈N₅O₃S₃

MW 494.66

InChIKey DCGFUIMPTFOOJQ-BOECLXDJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.88

logP 5.2409

PSA 178.45

MR 137.415

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 110.2242

PM7_Total_Energy_ev -5297.29182

PM7_Electronic_Energy_ev -47736.49405

PM7_Dipole_Debye 14.16245

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.246

PM7_LUMO_Energy_ev -4.404

PM7_COSMO_Area_square_ang 463.07

PM7_COSMO_Volue_cubic_ang 561.99

PM7_Electron_Affinity_ev 4.404

PM7_Ionization_Energy_ev 10.246

PM7_Energy_Gap_ev 5.842

PM7_Global_Hardness_ev 2.921

PM7_Global_Softness_ev 0.3423485107839781

PM7_Chemical_Potential_ev -7.325

PM7_Electronigativity_ev 7.325

PM7_Back_Donation_Energy_ev -0.73025

PM7_Electrophilicity_ev 9.184461656966793

OPENEYE_Name 3-[[4-[4-(4-acetyl-3-ethyl-5-methyl-1~{H}-pyrrol-2-yl)thiazol-2-yl]piperazin-1-ium-1-yl]methyl]thiophene-2-sulfonamide

SMILES c1csc(c1C[NH+]2CCN(CC2)c3nc(cs3)c4c(c(c([nH]4)C)C(=O)C)CC)S(=O)(=O)N

Canonical_SMILES CCc1c([nH]c(c1C(=O)C)C)c1csc(n1)N1CC[NH+](CC1)Cc1ccsc1S(=O)(=O)N

InChI 1/C21H27N5O3S3/c1-4-16-18(14(3)27)13(2)23-19(16)17-12-31-21(24-17)26-8-6-25(7-9-26)11-15-5-10-30-20(15)32(22,28)29/h5,10,12,23H,4,6-9,11H2,1-3H3,(H2,22,28,29)/p+1/fC21H28N5O3S3/h25H,22H2/q+1

InChI_3D 1S/C21H27N5O3S3/c1-4-16-18(14(3)27)13(2)23-19(16)17-12-31-21(24-17)26-8-6-25(7-9-26)11-15-5-10-30-20(15)32(22,28)29/h5,10,12,23H,4,6-9,11H2,1-3H3,(H2,22,28,29)/p+1

AuxInfo 1/1/N:19,17,18,20,1,15,16,13,14,2,21,3,9,12,5,6,7,4,8,10,11,26,23,22,25,24,27,28,29,30,31,32/E:(6,7)(8,9)(28,29)/F:m/E:m/CRV:32.6/rA:60nCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOSSSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s4;d3;d6s7;d4;d5;;s4;;;s13;s14;s9;s12;;s6s19;s5;s7d11;s8s9;s11s13s14;s15s16s21;;d12;;;s2s10;s3s11;s10s26d28d29;s1;s2;s3;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s23;s26;s26;s25;/rC:-1.9032,3.5428,0;-2.2782,4.4698,0;.369,-3.0386,0;3.2692,-4.802,0;-.9043,3.6158,0;2.9583,-3.85,0;1.369,-3.0399,0;1.9568,-3.8489,0;2.4595,-5.3888,0;-.6627,4.5878,0;.8674,-1.4976,0;4.2202,-5.1109,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;2.4613,-6.3888,0;4.4282,-6.0891,0;4.1336,-2.2317,0;3.546,-3.0408,0;-.2601,2.851,0;1.6772,-2.0871,0;1.6473,-4.8047,0;.8674,-.4976,0;.8674,1.5126,0;1.1903,5.3402,0;4.9633,-4.4417,0;-.1124,5.8906,0;.64,4.0375,0;-1.5161,5.1178,0;.0553,-2.0888,0;.2638,4.964,0;-2.1673,3.1183,0;-2.7638,4.589,0;.0758,-3.4436,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.9613,-6.3897,0;2.9613,-6.3878,0;2.4622,-6.8888,0;3.9392,-6.1931,0;4.9173,-5.9851,0;4.5322,-6.5781,0;4.5382,-2.5255,0;3.729,-1.9379,0;4.4274,-1.8271,0;3.9505,-3.3346,0;3.1414,-2.747,0;.1223,3.1731,0;-.6425,2.5289,0;1.1722,-4.9606,0;1.2591,5.8355,0;1.5849,5.0331,0;1.1895,1.895,0;

Duplicates CHEMBL5194212_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194212_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194212_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194212_p7.sdf

Formula	C₂₁H₂₈N₅O₃S₃
MW	494.66
InChIKey	DCGFUIMPTFOOJQ-BOECLXDJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.88
logP	5.2409
PSA	178.45
MR	137.415
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	110.2242
PM7_Total_Energy_ev	-5297.29182
PM7_Electronic_Energy_ev	-47736.49405
PM7_Dipole_Debye	14.16245
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.246
PM7_LUMO_Energy_ev	-4.404
PM7_COSMO_Area_square_ang	463.07
PM7_COSMO_Volue_cubic_ang	561.99
PM7_Electron_Affinity_ev	4.404
PM7_Ionization_Energy_ev	10.246
PM7_Energy_Gap_ev	5.842
PM7_Global_Hardness_ev	2.921
PM7_Global_Softness_ev	0.3423485107839781
PM7_Chemical_Potential_ev	-7.325
PM7_Electronigativity_ev	7.325
PM7_Back_Donation_Energy_ev	-0.73025
PM7_Electrophilicity_ev	9.184461656966793
OPENEYE_Name	3-[[4-[4-(4-acetyl-3-ethyl-5-methyl-1~{H}-pyrrol-2-yl)thiazol-2-yl]piperazin-1-ium-1-yl]methyl]thiophene-2-sulfonamide
SMILES	c1csc(c1C[NH+]2CCN(CC2)c3nc(cs3)c4c(c(c([nH]4)C)C(=O)C)CC)S(=O)(=O)N
Canonical_SMILES	CCc1c([nH]c(c1C(=O)C)C)c1csc(n1)N1CC[NH+](CC1)Cc1ccsc1S(=O)(=O)N
InChI	1/C21H27N5O3S3/c1-4-16-18(14(3)27)13(2)23-19(16)17-12-31-21(24-17)26-8-6-25(7-9-26)11-15-5-10-30-20(15)32(22,28)29/h5,10,12,23H,4,6-9,11H2,1-3H3,(H2,22,28,29)/p+1/fC21H28N5O3S3/h25H,22H2/q+1
InChI_3D	1S/C21H27N5O3S3/c1-4-16-18(14(3)27)13(2)23-19(16)17-12-31-21(24-17)26-8-6-25(7-9-26)11-15-5-10-30-20(15)32(22,28)29/h5,10,12,23H,4,6-9,11H2,1-3H3,(H2,22,28,29)/p+1
AuxInfo	1/1/N:19,17,18,20,1,15,16,13,14,2,21,3,9,12,5,6,7,4,8,10,11,26,23,22,25,24,27,28,29,30,31,32/E:(6,7)(8,9)(28,29)/F:m/E:m/CRV:32.6/rA:60nCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOSSSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s4;d3;d6s7;d4;d5;;s4;;;s13;s14;s9;s12;;s6s19;s5;s7d11;s8s9;s11s13s14;s15s16s21;;d12;;;s2s10;s3s11;s10s26d28d29;s1;s2;s3;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s23;s26;s26;s25;/rC:-1.9032,3.5428,0;-2.2782,4.4698,0;.369,-3.0386,0;3.2692,-4.802,0;-.9043,3.6158,0;2.9583,-3.85,0;1.369,-3.0399,0;1.9568,-3.8489,0;2.4595,-5.3888,0;-.6627,4.5878,0;.8674,-1.4976,0;4.2202,-5.1109,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;2.4613,-6.3888,0;4.4282,-6.0891,0;4.1336,-2.2317,0;3.546,-3.0408,0;-.2601,2.851,0;1.6772,-2.0871,0;1.6473,-4.8047,0;.8674,-.4976,0;.8674,1.5126,0;1.1903,5.3402,0;4.9633,-4.4417,0;-.1124,5.8906,0;.64,4.0375,0;-1.5161,5.1178,0;.0553,-2.0888,0;.2638,4.964,0;-2.1673,3.1183,0;-2.7638,4.589,0;.0758,-3.4436,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.9613,-6.3897,0;2.9613,-6.3878,0;2.4622,-6.8888,0;3.9392,-6.1931,0;4.9173,-5.9851,0;4.5322,-6.5781,0;4.5382,-2.5255,0;3.729,-1.9379,0;4.4274,-1.8271,0;3.9505,-3.3346,0;3.1414,-2.747,0;.1223,3.1731,0;-.6425,2.5289,0;1.1722,-4.9606,0;1.2591,5.8355,0;1.5849,5.0331,0;1.1895,1.895,0;
Duplicates	CHEMBL5194212_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194212_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194212_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194212_p7.sdf