CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186928_p7 (2528812)

Formula C₂₁H₂₉N₈O₂S

MW 457.57

InChIKey JHPCBFLUKPVPEM-MYSSSICXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.86

logP 2.528

PSA 155.47

MR 131.1

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 183.47788

PM7_Total_Energy_ev -5219.75749

PM7_Electronic_Energy_ev -45754.48928

PM7_Dipole_Debye 17.93731

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.31

PM7_LUMO_Energy_ev -3.965

PM7_COSMO_Area_square_ang 463.68

PM7_COSMO_Volue_cubic_ang 548.37

PM7_Electron_Affinity_ev 3.965

PM7_Ionization_Energy_ev 10.31

PM7_Energy_Gap_ev 6.345

PM7_Global_Hardness_ev 3.1725

PM7_Global_Softness_ev 0.31520882584712373

PM7_Chemical_Potential_ev -7.1375

PM7_Electronigativity_ev 7.1375

PM7_Back_Donation_Energy_ev -0.793125

PM7_Electrophilicity_ev 8.028984436564224

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

SMILES c1c(nnn1CC(=O)N)C[NH+]2CCN(CC2)c3nc(cs3)c4c(c(c([nH]4)C)C(=O)C)CC

Canonical_SMILES CCc1c(C(=O)C)c([nH]c1c1csc(n1)N1CC[NH+](CC1)Cc1nnn(c1)CC(=O)N)C

InChI 1/C21H28N8O2S/c1-4-16-19(14(3)30)13(2)23-20(16)17-12-32-21(24-17)28-7-5-27(6-8-28)9-15-10-29(26-25-15)11-18(22)31/h10,12,23H,4-9,11H2,1-3H3,(H2,22,31)/p+1/fC21H29N8O2S/h27H,22H2/q+1

InChI_3D 1S/C21H28N8O2S/c1-4-16-19(14(3)30)13(2)23-20(16)17-12-32-21(24-17)28-7-5-27(6-8-28)9-15-10-29(26-25-15)11-18(22)31/h10,12,23H,4-9,11H2,1-3H3,(H2,22,31)/p+1

AuxInfo 1/1/N:18,16,17,19,14,15,12,13,20,1,21,2,8,10,7,4,5,11,3,6,9,29,25,22,23,24,28,27,26,30,31,32/E:(5,6)(7,8)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;d2;d4s5;d1;d3;;s3;;;;s12;s13;s8;s10;;s4s18;s7;s11;s5d9;s7;d23;s6s8;s1s21s24;s9s12s13;s14s15s20;s11;d10;d11;s2s9;s1;s2;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s25;s29;s29;s28;/rC:-1.9018,3.5454,0;.369,-3.0386,0;3.2692,-4.802,0;2.9583,-3.85,0;1.369,-3.0399,0;1.9568,-3.8489,0;-.9043,3.6158,0;2.4595,-5.3888,0;.8674,-1.4976,0;4.2202,-5.1109,0;-4.2256,4.9451,0;;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;-3.2542,4.7078,0;1.6772,-2.0871,0;-.6652,4.5883,0;-1.515,5.1184,0;1.6473,-4.8047,0;-2.2827,4.4705,0;.8674,-.4976,0;.8674,1.5126,0;-4.5058,5.905,0;4.9633,-4.4417,0;-4.9168,4.2224,0;.0553,-2.0888,0;-2.1652,3.1205,0;.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;-3.1355,5.1935,0;-3.3728,4.222,0;1.1722,-4.9606,0;-4.1602,6.2663,0;-4.9915,6.0236,0;1.1895,1.895,0;

Duplicates CHEMBL5186928_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186928_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186928_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186928_p7.sdf

Formula	C₂₁H₂₉N₈O₂S
MW	457.57
InChIKey	JHPCBFLUKPVPEM-MYSSSICXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.86
logP	2.528
PSA	155.47
MR	131.1
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	183.47788
PM7_Total_Energy_ev	-5219.75749
PM7_Electronic_Energy_ev	-45754.48928
PM7_Dipole_Debye	17.93731
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.31
PM7_LUMO_Energy_ev	-3.965
PM7_COSMO_Area_square_ang	463.68
PM7_COSMO_Volue_cubic_ang	548.37
PM7_Electron_Affinity_ev	3.965
PM7_Ionization_Energy_ev	10.31
PM7_Energy_Gap_ev	6.345
PM7_Global_Hardness_ev	3.1725
PM7_Global_Softness_ev	0.31520882584712373
PM7_Chemical_Potential_ev	-7.1375
PM7_Electronigativity_ev	7.1375
PM7_Back_Donation_Energy_ev	-0.793125
PM7_Electrophilicity_ev	8.028984436564224
OPENEYE_Name	2-[4-[[4-[4-(4-acetyl-3-ethyl-5-methyl-1~{H}-pyrrol-2-yl)thiazol-2-yl]piperazin-1-ium-1-yl]methyl]triazol-1-yl]acetamide
SMILES	c1c(nnn1CC(=O)N)C[NH+]2CCN(CC2)c3nc(cs3)c4c(c(c([nH]4)C)C(=O)C)CC
Canonical_SMILES	CCc1c(C(=O)C)c([nH]c1c1csc(n1)N1CC[NH+](CC1)Cc1nnn(c1)CC(=O)N)C
InChI	1/C21H28N8O2S/c1-4-16-19(14(3)30)13(2)23-20(16)17-12-32-21(24-17)28-7-5-27(6-8-28)9-15-10-29(26-25-15)11-18(22)31/h10,12,23H,4-9,11H2,1-3H3,(H2,22,31)/p+1/fC21H29N8O2S/h27H,22H2/q+1
InChI_3D	1S/C21H28N8O2S/c1-4-16-19(14(3)30)13(2)23-20(16)17-12-32-21(24-17)28-7-5-27(6-8-28)9-15-10-29(26-25-15)11-18(22)31/h10,12,23H,4-9,11H2,1-3H3,(H2,22,31)/p+1
AuxInfo	1/1/N:18,16,17,19,14,15,12,13,20,1,21,2,8,10,7,4,5,11,3,6,9,29,25,22,23,24,28,27,26,30,31,32/E:(5,6)(7,8)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;d2;d4s5;d1;d3;;s3;;;;s12;s13;s8;s10;;s4s18;s7;s11;s5d9;s7;d23;s6s8;s1s21s24;s9s12s13;s14s15s20;s11;d10;d11;s2s9;s1;s2;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s25;s29;s29;s28;/rC:-1.9018,3.5454,0;.369,-3.0386,0;3.2692,-4.802,0;2.9583,-3.85,0;1.369,-3.0399,0;1.9568,-3.8489,0;-.9043,3.6158,0;2.4595,-5.3888,0;.8674,-1.4976,0;4.2202,-5.1109,0;-4.2256,4.9451,0;;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;-3.2542,4.7078,0;1.6772,-2.0871,0;-.6652,4.5883,0;-1.515,5.1184,0;1.6473,-4.8047,0;-2.2827,4.4705,0;.8674,-.4976,0;.8674,1.5126,0;-4.5058,5.905,0;4.9633,-4.4417,0;-4.9168,4.2224,0;.0553,-2.0888,0;-2.1652,3.1205,0;.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;-3.1355,5.1935,0;-3.3728,4.222,0;1.1722,-4.9606,0;-4.1602,6.2663,0;-4.9915,6.0236,0;1.1895,1.895,0;
Duplicates	CHEMBL5186928_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186928_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186928_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186928_p7.sdf