CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07235_p0 (6634)

Formula C₁₉H₁₉Cl₂N₅OS

MW 436.36

InChIKey HHOVRZGUSBMKKU-HPRFPMAVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.94

logP 5.0176

PSA 121.17

MR 114.475

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 31.98526

PM7_Total_Energy_ev -4526.65209

PM7_Electronic_Energy_ev -36376.12951

PM7_Dipole_Debye 5.38425

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.21

PM7_LUMO_Energy_ev -1.519

PM7_COSMO_Area_square_ang 416.36

PM7_COSMO_Volue_cubic_ang 489.3

PM7_Electron_Affinity_ev 1.519

PM7_Ionization_Energy_ev 9.21

PM7_Energy_Gap_ev 7.691

PM7_Global_Hardness_ev 3.8455

PM7_Global_Softness_ev 0.26004420751527757

PM7_Chemical_Potential_ev -5.3645

PM7_Electronigativity_ev 5.3645

PM7_Back_Donation_Energy_ev -0.961375

PM7_Electrophilicity_ev 3.7417579313483293

OPENEYE_Name ~{N}-[(1~{S})-1-(aminomethyl)-2-(2,4-dichlorophenyl)ethyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide

SMILES c1cc(cc(c1CC(CN)NC(=O)c2ccc(s2)c3ccnc(n3)NC)Cl)Cl

Canonical_SMILES NC[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)/f/h23,25H

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)/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:47cCCCCCCCCCCCCCCCCCCCNNNNNOSClClHHHHHHHHHHHHHHHHHHH/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;/rC:6.0712,-3.7964,0;6.8813,-3.2101,0;.0567,-2.0829,0;.3657,-3.0355,0;;5.868,-1.8015,0;0,1.0051,0;5.1548,-3.3831,0;6.7844,-2.2147,0;5.0486,-2.3836,0;.8674,-.4976,0;.8674,-1.4976,0;1.3673,-3.0383,0;1.7348,1.0051,0;1.9536,-3.8484,0;2.6052,2.5026,0;4.3447,-3.9694,0;2.7246,-5.1421,0;3.5347,-4.5558,0;.8674,1.5126,0;1.7348,0,0;1.9145,-5.7284,0;2.6023,1.5026,0;2.9483,-3.7457,0;1.5452,-4.7612,0;1.6785,-2.0832,0;7.597,-1.632,0;4.137,-1.9725,0;6.1218,-4.2938,0;7.3371,-3.4156,0;-.4186,-1.9276,0;.0712,-3.4395,0;-.4327,-.2506,0;5.8196,-1.3039,0;-.4337,1.2538,0;3.1052,2.5011,0;2.1052,2.504,0;2.6066,3.0026,0;4.0516,-3.5644,0;4.6379,-4.3745,0;2.4314,-4.737,0;3.0177,-5.5471,0;3.8278,-4.9608,0;1.4581,-5.5242,0;1.9659,-6.2258,0;3.0346,1.2513,0;3.1525,-3.2893,0;

Duplicates DB07235_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07235_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07235_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07235_p0.sdf

Formula	C₁₉H₁₉Cl₂N₅OS
MW	436.36
InChIKey	HHOVRZGUSBMKKU-HPRFPMAVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.94
logP	5.0176
PSA	121.17
MR	114.475
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	31.98526
PM7_Total_Energy_ev	-4526.65209
PM7_Electronic_Energy_ev	-36376.12951
PM7_Dipole_Debye	5.38425
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.21
PM7_LUMO_Energy_ev	-1.519
PM7_COSMO_Area_square_ang	416.36
PM7_COSMO_Volue_cubic_ang	489.3
PM7_Electron_Affinity_ev	1.519
PM7_Ionization_Energy_ev	9.21
PM7_Energy_Gap_ev	7.691
PM7_Global_Hardness_ev	3.8455
PM7_Global_Softness_ev	0.26004420751527757
PM7_Chemical_Potential_ev	-5.3645
PM7_Electronigativity_ev	5.3645
PM7_Back_Donation_Energy_ev	-0.961375
PM7_Electrophilicity_ev	3.7417579313483293
OPENEYE_Name	~{N}-[(1~{S})-1-(aminomethyl)-2-(2,4-dichlorophenyl)ethyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide
SMILES	c1cc(cc(c1CC(CN)NC(=O)c2ccc(s2)c3ccnc(n3)NC)Cl)Cl
Canonical_SMILES	NC[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)/f/h23,25H
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)/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:47cCCCCCCCCCCCCCCCCCCCNNNNNOSClClHHHHHHHHHHHHHHHHHHH/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;/rC:6.0712,-3.7964,0;6.8813,-3.2101,0;.0567,-2.0829,0;.3657,-3.0355,0;;5.868,-1.8015,0;0,1.0051,0;5.1548,-3.3831,0;6.7844,-2.2147,0;5.0486,-2.3836,0;.8674,-.4976,0;.8674,-1.4976,0;1.3673,-3.0383,0;1.7348,1.0051,0;1.9536,-3.8484,0;2.6052,2.5026,0;4.3447,-3.9694,0;2.7246,-5.1421,0;3.5347,-4.5558,0;.8674,1.5126,0;1.7348,0,0;1.9145,-5.7284,0;2.6023,1.5026,0;2.9483,-3.7457,0;1.5452,-4.7612,0;1.6785,-2.0832,0;7.597,-1.632,0;4.137,-1.9725,0;6.1218,-4.2938,0;7.3371,-3.4156,0;-.4186,-1.9276,0;.0712,-3.4395,0;-.4327,-.2506,0;5.8196,-1.3039,0;-.4337,1.2538,0;3.1052,2.5011,0;2.1052,2.504,0;2.6066,3.0026,0;4.0516,-3.5644,0;4.6379,-4.3745,0;2.4314,-4.737,0;3.0177,-5.5471,0;3.8278,-4.9608,0;1.4581,-5.5242,0;1.9659,-6.2258,0;3.0346,1.2513,0;3.1525,-3.2893,0;
Duplicates	DB07235_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07235_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07235_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07235_p0.sdf