CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186905_p7 (2528787)

Formula C₂₁H₂₈N₇OS

MW 426.56

InChIKey VKUOHFUXKCPMNN-DDBLMFBUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 6

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 1.78

logP 3.7043

PSA 133.47

MR 128.538

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 205.35656

PM7_Total_Energy_ev -4725.43287

PM7_Electronic_Energy_ev -41245.19558

PM7_Dipole_Debye 16.87203

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.418

PM7_LUMO_Energy_ev -4.148

PM7_COSMO_Area_square_ang 439.3

PM7_COSMO_Volue_cubic_ang 514.96

PM7_Electron_Affinity_ev 4.148

PM7_Ionization_Energy_ev 10.418

PM7_Energy_Gap_ev 6.27

PM7_Global_Hardness_ev 3.135

PM7_Global_Softness_ev 0.3189792663476874

PM7_Chemical_Potential_ev -7.283

PM7_Electronigativity_ev 7.283

PM7_Back_Donation_Energy_ev -0.78375

PM7_Electrophilicity_ev 8.45966331738437

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

SMILES c1c(cnc(n1)N)C[NH+]2CCN(CC2)c3nc(cs3)c4c(c(c([nH]4)C)C(=O)C)CC

Canonical_SMILES CCc1c([nH]c(c1C(=O)C)C)c1csc(n1)N1CC[NH+](CC1)Cc1cnc(nc1)N

InChI 1/C21H27N7OS/c1-4-16-18(14(3)29)13(2)25-19(16)17-12-30-21(26-17)28-7-5-27(6-8-28)11-15-9-23-20(22)24-10-15/h9-10,12,25H,4-8,11H2,1-3H3,(H2,22,23,24)/p+1/fC21H28N7OS/h27H,22H2/q+1

InChI_3D 1S/C21H27N7OS/c1-4-16-18(14(3)29)13(2)25-19(16)17-12-30-21(26-17)28-7-5-27(6-8-28)11-15-9-23-20(22)24-10-15/h9-10,12,25H,4-8,11H2,1-3H3,(H2,22,23,24)/p+1

AuxInfo 1/1/N:19,17,18,20,15,16,13,14,1,2,21,3,9,12,5,6,7,4,8,10,11,28,22,23,25,24,27,26,29,30/E:(5,6)(7,8)(9,10)(23,24)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;s4;d3;d6s7;d4;;;s4;;;s13;s14;s9;s12;;s6s19;s5;s1d10;d2s10;s7d11;s8s9;s11s13s14;s15s16s21;s10;d12;s3s11;s1;s2;s3;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s25;s28;s28;s27;/rC:0,1.0051,0;.8674,-.4976,0;-6.7745,-.0947,0;-9.0161,-2.6434,0;;-8.0244,-2.5032,0;-6.95,-1.0792,0;-7.849,-1.5171,0;-9.4528,-1.7439,0;1.7348,1.0051,0;-5.3438,-.854,0;-9.486,-3.5262,0;-3.7181,-.2607,0;-4.0202,-1.969,0;-2.7283,-.4358,0;-3.0305,-2.144,0;-10.4379,-1.5715,0;-8.9564,-4.3745,0;-6.6356,-3.9424,0;-7.33,-3.2228,0;-.8653,-.5012,0;.8674,1.5126,0;1.7348,0,0;-6.0654,-1.5487,0;-8.7362,-1.0459,0;-4.3591,-1.0281,0;-2.3797,-1.3783,0;3.2529,1.8757,0;-10.4854,-3.5606,0;-5.7845,.0486,0;-.4337,1.2538,0;.8674,-.9976,0;-7.1222,.2645,0;-4.1514,-.0112,0;-3.5472,.2092,0;-4.021,-2.469,0;-4.5128,-2.0546,0;-2.729,.0642,0;-2.2362,-.3473,0;-2.5986,-2.3959,0;-3.2027,-2.6135,0;-10.5241,-2.064,0;-10.3517,-1.079,0;-10.9304,-1.4853,0;-8.5323,-4.1097,0;-9.3806,-4.6392,0;-8.6917,-4.7986,0;-6.2758,-3.5952,0;-6.9954,-4.2896,0;-6.2884,-4.3022,0;-6.9702,-2.8756,0;-7.6898,-3.57,0;-.6147,-.9339,0;-1.1159,-.0685,0;-8.807,-.5509,0;3.2543,2.3757,0;3.6852,1.6245,0;-2.0592,-1.7621,0;

Duplicates CHEMBL5186905_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186905_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186905_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186905_p7.sdf

Formula	C₂₁H₂₈N₇OS
MW	426.56
InChIKey	VKUOHFUXKCPMNN-DDBLMFBUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	6
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	1.78
logP	3.7043
PSA	133.47
MR	128.538
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	205.35656
PM7_Total_Energy_ev	-4725.43287
PM7_Electronic_Energy_ev	-41245.19558
PM7_Dipole_Debye	16.87203
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.418
PM7_LUMO_Energy_ev	-4.148
PM7_COSMO_Area_square_ang	439.3
PM7_COSMO_Volue_cubic_ang	514.96
PM7_Electron_Affinity_ev	4.148
PM7_Ionization_Energy_ev	10.418
PM7_Energy_Gap_ev	6.27
PM7_Global_Hardness_ev	3.135
PM7_Global_Softness_ev	0.3189792663476874
PM7_Chemical_Potential_ev	-7.283
PM7_Electronigativity_ev	7.283
PM7_Back_Donation_Energy_ev	-0.78375
PM7_Electrophilicity_ev	8.45966331738437
OPENEYE_Name	1-[5-[2-[4-[(2-aminopyrimidin-5-yl)methyl]piperazin-4-ium-1-yl]thiazol-4-yl]-4-ethyl-2-methyl-1~{H}-pyrrol-3-yl]ethanone
SMILES	c1c(cnc(n1)N)C[NH+]2CCN(CC2)c3nc(cs3)c4c(c(c([nH]4)C)C(=O)C)CC
Canonical_SMILES	CCc1c([nH]c(c1C(=O)C)C)c1csc(n1)N1CC[NH+](CC1)Cc1cnc(nc1)N
InChI	1/C21H27N7OS/c1-4-16-18(14(3)29)13(2)25-19(16)17-12-30-21(26-17)28-7-5-27(6-8-28)11-15-9-23-20(22)24-10-15/h9-10,12,25H,4-8,11H2,1-3H3,(H2,22,23,24)/p+1/fC21H28N7OS/h27H,22H2/q+1
InChI_3D	1S/C21H27N7OS/c1-4-16-18(14(3)29)13(2)25-19(16)17-12-30-21(26-17)28-7-5-27(6-8-28)11-15-9-23-20(22)24-10-15/h9-10,12,25H,4-8,11H2,1-3H3,(H2,22,23,24)/p+1
AuxInfo	1/1/N:19,17,18,20,15,16,13,14,1,2,21,3,9,12,5,6,7,4,8,10,11,28,22,23,25,24,27,26,29,30/E:(5,6)(7,8)(9,10)(23,24)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;s4;d3;d6s7;d4;;;s4;;;s13;s14;s9;s12;;s6s19;s5;s1d10;d2s10;s7d11;s8s9;s11s13s14;s15s16s21;s10;d12;s3s11;s1;s2;s3;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s25;s28;s28;s27;/rC:0,1.0051,0;.8674,-.4976,0;-6.7745,-.0947,0;-9.0161,-2.6434,0;;-8.0244,-2.5032,0;-6.95,-1.0792,0;-7.849,-1.5171,0;-9.4528,-1.7439,0;1.7348,1.0051,0;-5.3438,-.854,0;-9.486,-3.5262,0;-3.7181,-.2607,0;-4.0202,-1.969,0;-2.7283,-.4358,0;-3.0305,-2.144,0;-10.4379,-1.5715,0;-8.9564,-4.3745,0;-6.6356,-3.9424,0;-7.33,-3.2228,0;-.8653,-.5012,0;.8674,1.5126,0;1.7348,0,0;-6.0654,-1.5487,0;-8.7362,-1.0459,0;-4.3591,-1.0281,0;-2.3797,-1.3783,0;3.2529,1.8757,0;-10.4854,-3.5606,0;-5.7845,.0486,0;-.4337,1.2538,0;.8674,-.9976,0;-7.1222,.2645,0;-4.1514,-.0112,0;-3.5472,.2092,0;-4.021,-2.469,0;-4.5128,-2.0546,0;-2.729,.0642,0;-2.2362,-.3473,0;-2.5986,-2.3959,0;-3.2027,-2.6135,0;-10.5241,-2.064,0;-10.3517,-1.079,0;-10.9304,-1.4853,0;-8.5323,-4.1097,0;-9.3806,-4.6392,0;-8.6917,-4.7986,0;-6.2758,-3.5952,0;-6.9954,-4.2896,0;-6.2884,-4.3022,0;-6.9702,-2.8756,0;-7.6898,-3.57,0;-.6147,-.9339,0;-1.1159,-.0685,0;-8.807,-.5509,0;3.2543,2.3757,0;3.6852,1.6245,0;-2.0592,-1.7621,0;
Duplicates	CHEMBL5186905_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186905_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186905_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186905_p7.sdf