CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07235_p7 (6635)

Formula C₁₉H₂₀Cl₂N₅OS

MW 437.37

InChIKey HHOVRZGUSBMKKU-VEQCQIDKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.94

logP 3.6005

PSA 122.79

MR 115.733

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 168.31337

PM7_Total_Energy_ev -4533.89445

PM7_Electronic_Energy_ev -37667.6065

PM7_Dipole_Debye 17.07596

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.012

PM7_LUMO_Energy_ev -4.078

PM7_COSMO_Area_square_ang 399.67

PM7_COSMO_Volue_cubic_ang 491.43

PM7_Electron_Affinity_ev 4.078

PM7_Ionization_Energy_ev 11.012

PM7_Energy_Gap_ev 6.934

PM7_Global_Hardness_ev 3.467

PM7_Global_Softness_ev 0.2884338044418806

PM7_Chemical_Potential_ev -7.545

PM7_Electronigativity_ev 7.545

PM7_Back_Donation_Energy_ev -0.86675

PM7_Electrophilicity_ev 8.209839198154024

OPENEYE_Name [(2~{S})-3-(2,4-dichlorophenyl)-2-[[5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carbonyl]amino]propyl]ammonium

SMILES c1cc(cc(c1CC(C[NH3+])NC(=O)c2ccc(s2)c3ccnc(n3)NC)Cl)Cl

Canonical_SMILES [NH3+]C[C@H](Cc1ccc(cc1Cl)Cl)NC(=O)c1ccc(s1)c1ccnc(n1)NC

InChI 1/C19H19Cl2N5OS/c1-23-19-24-7-6-15(26-19)16-4-5-17(28-16)18(27)25-13(10-22)8-11-2-3-12(20)9-14(11)21/h2-7,9,13H,8,10,22H2,1H3,(H,25,27)(H,23,24,26)/p+1/fC19H20Cl2N5OS/h22-23,25H/q+1

InChI_3D 1S/C19H19Cl2N5OS/c1-23-19-24-7-6-15(26-19)16-4-5-17(28-16)18(27)25-13(10-22)8-11-2-3-12(20)9-14(11)21/h2-7,9,13H,8,10,22H2,1H3,(H,25,27)(H,23,24,26)/p+1/t13-/m0/s1

AuxInfo 1/1/N:16,1,2,3,4,5,7,17,6,18,8,9,19,10,11,12,13,15,14,27,28,22,23,20,24,21,25,26/F:m/rA:48cCCCCCCCCCCCCCCCCCCCNNN+NNOSClClHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;;d5;s1;s2d6;s6d8;s5;d3s11;d4;;s13;;s8;;s17s18;s7d14;d11s14;s18;s14s16;s15s19;d15;s12s13;s9;s10;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s18;s18;s19;s22;s22;s23;s24;s22;/rC:.3217,-7.1677,0;1.1317,-7.7541,0;1.6781,-2.0829,0;1.3691,-3.0355,0;;2.1532,-6.3515,0;0,1.0051,0;.4279,-6.1681,0;2.0469,-7.351,0;1.3442,-5.7549,0;.8674,-.4976,0;.8674,-1.4976,0;.3675,-3.0383,0;1.7348,1.0051,0;-.2188,-3.8484,0;2.6052,2.5026,0;-.9898,-5.1421,0;-2.6099,-3.9694,0;-1.7999,-4.5558,0;.8674,1.5126,0;1.7348,0,0;-3.42,-3.3831,0;2.6023,1.5026,0;-1.2135,-3.7457,0;.1896,-4.7612,0;.0563,-2.0832,0;2.8544,-7.9409,0;1.4498,-4.7605,0;-.1351,-7.3712,0;1.0789,-8.2513,0;2.1534,-1.9276,0;1.6636,-3.4395,0;-.4327,-.2506,0;2.6108,-6.15,0;-.4337,1.2538,0;3.1052,2.5011,0;2.1052,2.504,0;2.6066,3.0026,0;-.6966,-4.737,0;-1.2829,-5.5471,0;-2.9031,-4.3745,0;-2.3168,-3.5644,0;-2.093,-4.9608,0;-3.7132,-3.7882,0;-3.1269,-2.9781,0;3.0346,1.2513,0;-1.4177,-3.2893,0;-3.8251,-3.09,0;

Duplicates DB07235_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07235_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07235_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07235_p7.sdf

Formula	C₁₉H₂₀Cl₂N₅OS
MW	437.37
InChIKey	HHOVRZGUSBMKKU-VEQCQIDKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.94
logP	3.6005
PSA	122.79
MR	115.733
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	168.31337
PM7_Total_Energy_ev	-4533.89445
PM7_Electronic_Energy_ev	-37667.6065
PM7_Dipole_Debye	17.07596
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.012
PM7_LUMO_Energy_ev	-4.078
PM7_COSMO_Area_square_ang	399.67
PM7_COSMO_Volue_cubic_ang	491.43
PM7_Electron_Affinity_ev	4.078
PM7_Ionization_Energy_ev	11.012
PM7_Energy_Gap_ev	6.934
PM7_Global_Hardness_ev	3.467
PM7_Global_Softness_ev	0.2884338044418806
PM7_Chemical_Potential_ev	-7.545
PM7_Electronigativity_ev	7.545
PM7_Back_Donation_Energy_ev	-0.86675
PM7_Electrophilicity_ev	8.209839198154024
OPENEYE_Name	[(2~{S})-3-(2,4-dichlorophenyl)-2-[[5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carbonyl]amino]propyl]ammonium
SMILES	c1cc(cc(c1CC(C[NH3+])NC(=O)c2ccc(s2)c3ccnc(n3)NC)Cl)Cl
Canonical_SMILES	[NH3+]C[C@H](Cc1ccc(cc1Cl)Cl)NC(=O)c1ccc(s1)c1ccnc(n1)NC
InChI	1/C19H19Cl2N5OS/c1-23-19-24-7-6-15(26-19)16-4-5-17(28-16)18(27)25-13(10-22)8-11-2-3-12(20)9-14(11)21/h2-7,9,13H,8,10,22H2,1H3,(H,25,27)(H,23,24,26)/p+1/fC19H20Cl2N5OS/h22-23,25H/q+1
InChI_3D	1S/C19H19Cl2N5OS/c1-23-19-24-7-6-15(26-19)16-4-5-17(28-16)18(27)25-13(10-22)8-11-2-3-12(20)9-14(11)21/h2-7,9,13H,8,10,22H2,1H3,(H,25,27)(H,23,24,26)/p+1/t13-/m0/s1
AuxInfo	1/1/N:16,1,2,3,4,5,7,17,6,18,8,9,19,10,11,12,13,15,14,27,28,22,23,20,24,21,25,26/F:m/rA:48cCCCCCCCCCCCCCCCCCCCNNN+NNOSClClHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;;d5;s1;s2d6;s6d8;s5;d3s11;d4;;s13;;s8;;s17s18;s7d14;d11s14;s18;s14s16;s15s19;d15;s12s13;s9;s10;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s18;s18;s19;s22;s22;s23;s24;s22;/rC:.3217,-7.1677,0;1.1317,-7.7541,0;1.6781,-2.0829,0;1.3691,-3.0355,0;;2.1532,-6.3515,0;0,1.0051,0;.4279,-6.1681,0;2.0469,-7.351,0;1.3442,-5.7549,0;.8674,-.4976,0;.8674,-1.4976,0;.3675,-3.0383,0;1.7348,1.0051,0;-.2188,-3.8484,0;2.6052,2.5026,0;-.9898,-5.1421,0;-2.6099,-3.9694,0;-1.7999,-4.5558,0;.8674,1.5126,0;1.7348,0,0;-3.42,-3.3831,0;2.6023,1.5026,0;-1.2135,-3.7457,0;.1896,-4.7612,0;.0563,-2.0832,0;2.8544,-7.9409,0;1.4498,-4.7605,0;-.1351,-7.3712,0;1.0789,-8.2513,0;2.1534,-1.9276,0;1.6636,-3.4395,0;-.4327,-.2506,0;2.6108,-6.15,0;-.4337,1.2538,0;3.1052,2.5011,0;2.1052,2.504,0;2.6066,3.0026,0;-.6966,-4.737,0;-1.2829,-5.5471,0;-2.9031,-4.3745,0;-2.3168,-3.5644,0;-2.093,-4.9608,0;-3.7132,-3.7882,0;-3.1269,-2.9781,0;3.0346,1.2513,0;-1.4177,-3.2893,0;-3.8251,-3.09,0;
Duplicates	DB07235_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07235_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07235_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07235_p7.sdf