CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184036_t0 (98772)

Formula C₂₂H₂₆ClN₇O₃S

MW 504.01

InChIKey UEFNEEZCTQCRAW-VEORKLDJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 0.51

logP 3.3873

PSA 151.74

MR 140.419

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.35459

PM7_Total_Energy_ev -5683.10469

PM7_Electronic_Energy_ev -47998.71689

PM7_Dipole_Debye 4.18462

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.923

PM7_LUMO_Energy_ev -1.268

PM7_COSMO_Area_square_ang 497.87

PM7_COSMO_Volue_cubic_ang 565.83

PM7_Electron_Affinity_ev 1.268

PM7_Ionization_Energy_ev 8.923

PM7_Energy_Gap_ev 7.655

PM7_Global_Hardness_ev 3.8275

PM7_Global_Softness_ev 0.2612671456564337

PM7_Chemical_Potential_ev -5.0955

PM7_Electronigativity_ev 5.0955

PM7_Back_Donation_Energy_ev -0.956875

PM7_Electrophilicity_ev 3.391785793598955

OPENEYE_Name ~{N}-(2-chloro-6-methyl-phenyl)-2-[[6-[4-(2-hydroxyethyl)-4-oxido-piperazin-4-ium-1-yl]-2-methyl-pyrimidin-4-yl]amino]thiazole-5-carboxamide

SMILES c1cc(c(c(c1)Cl)NC(=O)c2cnc(s2)Nc3cc(nc(n3)C)N4CC[N+](CC4)(CCO)[O-])C

Canonical_SMILES OCC[N+]1(O)CCN(CC1)c1cc(nc(n1)C)Nc1ncc(s1)C(=O)Nc1c(C)cccc1Cl

InChI 1/C22H26ClN7O3S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(34-17)27-18-12-19(26-15(2)25-18)29-6-8-30(33,9-7-29)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)/f/h27-28H

InChI_3D 1S/C22H26ClN7O3S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(34-17)27-18-12-19(26-15(2)25-18)29-6-8-30(33,9-7-29)10-11-31/h3-5,12-13,31,33H,6-11H2,1-2H3,(H-,24,25,26,27,28,32)/p+1

AuxInfo 1/1/N:19,20,1,2,3,15,16,17,18,21,22,4,5,6,12,8,9,11,10,7,14,13,34,23,25,24,28,27,26,29,32,31,30,33/E:(6,7)(8,9)/F:m/E:m/CRV:30+1,33-1/rA:60nCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+O-OOSClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d6;d3s7;d5;d4;s4;;;s9;;;s15;s16;s6;s12;;s21;s5d13;s10d12;d11s12;s10s15s16;s7s14;s11s13;s17s18s21;s29;d14;s22;s9s13;s8;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s27;s28;s32;/rC:7.7085,-1.0029,0;7.1173,-.1963,0;7.3008,-1.9217,0;;2.8183,-3.2032,0;6.1226,-.2991,0;5.7149,-1.2179,0;6.3019,-2.0339,0;3.3172,-2.3364,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;1.7334,-1.9976,0;4.3119,-2.2336,0;-1.7306,.9977,0;-.8676,2.5026,0;-2.6025,1.4977,0;-1.7395,3.0026,0;5.535,.51,0;2.6023,1.5026,0;-4.3332,2.1905,0;-5.3171,2.0121,0;1.8391,-2.9936,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;4.7202,-1.3208,0;.8674,-1.4976,0;-2.6112,2.5027,0;-2.9542,3.442,0;4.8983,-3.0436,0;-6.3011,1.8337,0;2.6514,-1.5899,0;5.8963,-2.9479,0;8.2056,-.9493,0;7.3201,.2608,0;7.5963,-2.3249,0;-.4327,-.2506,0;3.0217,-3.6599,0;-1.4074,.6162,0;-2.0506,.6135,0;-.6975,2.9728,0;-.3751,2.4163,0;-2.7713,1.0271,0;-3.0955,1.5812,0;-2.0605,3.386,0;-1.4185,3.386,0;5.9396,.8038,0;5.1304,.2162,0;5.2412,.9146,0;2.3535,1.9363,0;3.036,1.7513,0;2.851,1.0689,0;-4.4224,2.6825,0;-4.244,1.6985,0;-5.2279,1.5201,0;-5.4063,2.5041,0;4.427,-.9158,0;.4344,-1.7476,0;-6.4698,1.363,0;

Duplicates ChEBI184036_t0;ChEBI184036_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184036_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184036_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184036_t0.sdf

Formula	C₂₂H₂₆ClN₇O₃S
MW	504.01
InChIKey	UEFNEEZCTQCRAW-VEORKLDJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	0.51
logP	3.3873
PSA	151.74
MR	140.419
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.35459
PM7_Total_Energy_ev	-5683.10469
PM7_Electronic_Energy_ev	-47998.71689
PM7_Dipole_Debye	4.18462
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.923
PM7_LUMO_Energy_ev	-1.268
PM7_COSMO_Area_square_ang	497.87
PM7_COSMO_Volue_cubic_ang	565.83
PM7_Electron_Affinity_ev	1.268
PM7_Ionization_Energy_ev	8.923
PM7_Energy_Gap_ev	7.655
PM7_Global_Hardness_ev	3.8275
PM7_Global_Softness_ev	0.2612671456564337
PM7_Chemical_Potential_ev	-5.0955
PM7_Electronigativity_ev	5.0955
PM7_Back_Donation_Energy_ev	-0.956875
PM7_Electrophilicity_ev	3.391785793598955
OPENEYE_Name	~{N}-(2-chloro-6-methyl-phenyl)-2-[[6-[4-(2-hydroxyethyl)-4-oxido-piperazin-4-ium-1-yl]-2-methyl-pyrimidin-4-yl]amino]thiazole-5-carboxamide
SMILES	c1cc(c(c(c1)Cl)NC(=O)c2cnc(s2)Nc3cc(nc(n3)C)N4CC[N+](CC4)(CCO)[O-])C
Canonical_SMILES	OCC[N+]1(O)CCN(CC1)c1cc(nc(n1)C)Nc1ncc(s1)C(=O)Nc1c(C)cccc1Cl
InChI	1/C22H26ClN7O3S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(34-17)27-18-12-19(26-15(2)25-18)29-6-8-30(33,9-7-29)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)/f/h27-28H
InChI_3D	1S/C22H26ClN7O3S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(34-17)27-18-12-19(26-15(2)25-18)29-6-8-30(33,9-7-29)10-11-31/h3-5,12-13,31,33H,6-11H2,1-2H3,(H-,24,25,26,27,28,32)/p+1
AuxInfo	1/1/N:19,20,1,2,3,15,16,17,18,21,22,4,5,6,12,8,9,11,10,7,14,13,34,23,25,24,28,27,26,29,32,31,30,33/E:(6,7)(8,9)/F:m/E:m/CRV:30+1,33-1/rA:60nCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+O-OOSClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d6;d3s7;d5;d4;s4;;;s9;;;s15;s16;s6;s12;;s21;s5d13;s10d12;d11s12;s10s15s16;s7s14;s11s13;s17s18s21;s29;d14;s22;s9s13;s8;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s27;s28;s32;/rC:7.7085,-1.0029,0;7.1173,-.1963,0;7.3008,-1.9217,0;;2.8183,-3.2032,0;6.1226,-.2991,0;5.7149,-1.2179,0;6.3019,-2.0339,0;3.3172,-2.3364,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;1.7334,-1.9976,0;4.3119,-2.2336,0;-1.7306,.9977,0;-.8676,2.5026,0;-2.6025,1.4977,0;-1.7395,3.0026,0;5.535,.51,0;2.6023,1.5026,0;-4.3332,2.1905,0;-5.3171,2.0121,0;1.8391,-2.9936,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;4.7202,-1.3208,0;.8674,-1.4976,0;-2.6112,2.5027,0;-2.9542,3.442,0;4.8983,-3.0436,0;-6.3011,1.8337,0;2.6514,-1.5899,0;5.8963,-2.9479,0;8.2056,-.9493,0;7.3201,.2608,0;7.5963,-2.3249,0;-.4327,-.2506,0;3.0217,-3.6599,0;-1.4074,.6162,0;-2.0506,.6135,0;-.6975,2.9728,0;-.3751,2.4163,0;-2.7713,1.0271,0;-3.0955,1.5812,0;-2.0605,3.386,0;-1.4185,3.386,0;5.9396,.8038,0;5.1304,.2162,0;5.2412,.9146,0;2.3535,1.9363,0;3.036,1.7513,0;2.851,1.0689,0;-4.4224,2.6825,0;-4.244,1.6985,0;-5.2279,1.5201,0;-5.4063,2.5041,0;4.427,-.9158,0;.4344,-1.7476,0;-6.4698,1.363,0;
Duplicates	ChEBI184036_t0;ChEBI184036_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184036_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184036_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184036_t0.sdf