CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01254_p7 (1480)

Formula C₂₂H₂₇ClN₇O₂S

MW 489.01

InChIKey ZBNZXTGUTAYRHI-GNZDEHLZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.89

logP 3.6766

PSA 135.95

MR 139.595

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 172.83071

PM7_Total_Energy_ev -5396.66783

PM7_Electronic_Energy_ev -45552.50306

PM7_Dipole_Debye 36.59411

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.137

PM7_LUMO_Energy_ev -4.216

PM7_COSMO_Area_square_ang 495.45

PM7_COSMO_Volue_cubic_ang 558.12

PM7_Electron_Affinity_ev 4.216

PM7_Ionization_Energy_ev 10.137

PM7_Energy_Gap_ev 5.921

PM7_Global_Hardness_ev 2.9605

PM7_Global_Softness_ev 0.3377807802736024

PM7_Chemical_Potential_ev -7.1765

PM7_Electronigativity_ev 7.1765

PM7_Back_Donation_Energy_ev -0.740125

PM7_Electrophilicity_ev 8.698218586387435

OPENEYE_Name ~{N}-(2-chloro-6-methyl-phenyl)-2-[[6-[4-(2-hydroxyethyl)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[NH+](CC4)CCO)C

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

InChI 1/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)/p+1/fC22H27ClN7O2S/h27-29H/q+1

InChI_3D 1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)/p+1

AuxInfo 1/1/N:19,20,1,2,3,17,18,15,16,21,22,4,5,6,12,8,9,11,10,7,14,13,33,23,25,24,29,28,27,26,31,30,32/E:(6,7)(8,9)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d6;d3s7;d5;d4;s4;;;s9;;;s15;s16;s6;s12;;s21;s5d13;s10d12;d11s12;s10s15s16;s17s18s21;s7s14;s11s13;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;s28;s29;s31;s27;/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;-2.6112,2.5027,0;4.7202,-1.3208,0;.8674,-1.4976,0;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;-2.7827,2.9723,0;

Duplicates DB01254_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01254_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01254_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01254_p7.sdf

Formula	C₂₂H₂₇ClN₇O₂S
MW	489.01
InChIKey	ZBNZXTGUTAYRHI-GNZDEHLZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.89
logP	3.6766
PSA	135.95
MR	139.595
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	172.83071
PM7_Total_Energy_ev	-5396.66783
PM7_Electronic_Energy_ev	-45552.50306
PM7_Dipole_Debye	36.59411
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.137
PM7_LUMO_Energy_ev	-4.216
PM7_COSMO_Area_square_ang	495.45
PM7_COSMO_Volue_cubic_ang	558.12
PM7_Electron_Affinity_ev	4.216
PM7_Ionization_Energy_ev	10.137
PM7_Energy_Gap_ev	5.921
PM7_Global_Hardness_ev	2.9605
PM7_Global_Softness_ev	0.3377807802736024
PM7_Chemical_Potential_ev	-7.1765
PM7_Electronigativity_ev	7.1765
PM7_Back_Donation_Energy_ev	-0.740125
PM7_Electrophilicity_ev	8.698218586387435
OPENEYE_Name	~{N}-(2-chloro-6-methyl-phenyl)-2-[[6-[4-(2-hydroxyethyl)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[NH+](CC4)CCO)C
Canonical_SMILES	OCC[NH+]1CCN(CC1)c1cc(nc(n1)C)Nc1ncc(s1)C(=O)Nc1c(C)cccc1Cl
InChI	1/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)/p+1/fC22H27ClN7O2S/h27-29H/q+1
InChI_3D	1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)/p+1
AuxInfo	1/1/N:19,20,1,2,3,17,18,15,16,21,22,4,5,6,12,8,9,11,10,7,14,13,33,23,25,24,29,28,27,26,31,30,32/E:(6,7)(8,9)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d6;d3s7;d5;d4;s4;;;s9;;;s15;s16;s6;s12;;s21;s5d13;s10d12;d11s12;s10s15s16;s17s18s21;s7s14;s11s13;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;s28;s29;s31;s27;/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;-2.6112,2.5027,0;4.7202,-1.3208,0;.8674,-1.4976,0;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;-2.7827,2.9723,0;
Duplicates	DB01254_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01254_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01254_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01254_p7.sdf