CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105343_p0_t0 (5538)

Formula C₂₄H₂₉N₇O₂S

MW 479.6

InChIKey UUHNNKPDCBKMAR-NBNNRKRINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.45

logP 4.5027

PSA 159.26

MR 144.093

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 85.32106

PM7_Total_Energy_ev -5406.4265

PM7_Electronic_Energy_ev -52583.56253

PM7_Dipole_Debye 6.30103

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.512

PM7_LUMO_Energy_ev -1.148

PM7_COSMO_Area_square_ang 432.35

PM7_COSMO_Volue_cubic_ang 585.27

PM7_Electron_Affinity_ev 1.148

PM7_Ionization_Energy_ev 8.512

PM7_Energy_Gap_ev 7.364

PM7_Global_Hardness_ev 3.682

PM7_Global_Softness_ev 0.27159152634437805

PM7_Chemical_Potential_ev -4.83

PM7_Electronigativity_ev 4.83

PM7_Back_Donation_Energy_ev -0.9205

PM7_Electrophilicity_ev 3.1679657794676808

OPENEYE_Name 5-benzyl-2-[2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]ethylsulfanyl]pyrimidine-4,6-diamine

SMILES c1ccc(cc1)Cc2c(nc(nc2N)SCCN3CCN(CC3)Cc4ccc(cc4)[N+](=O)[O-])N

Canonical_SMILES Nc1nc(SCCN2CCN(CC2)Cc2ccc(cc2)[N](=O)O)nc(c1Cc1ccccc1)N

InChI 1/C24H29N7O2S/c25-22-21(16-18-4-2-1-3-5-18)23(26)28-24(27-22)34-15-14-29-10-12-30(13-11-29)17-19-6-8-20(9-7-19)31(32)33/h1-9H,10-17H2,(H4,25,26,27,28)/f/h25-26H2

InChI_3D 1S/C24H30N7O2S/c25-22-21(16-18-4-2-1-3-5-18)23(26)28-24(27-22)34-15-14-29-10-12-30(13-11-29)17-19-6-8-20(9-7-19)31(32)33/h1-9H,10-17H2,(H,32,33)(H4,25,26,27,28)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,19,20,17,18,23,24,21,22,10,11,13,12,14,15,16,29,30,25,26,28,27,31,32,33,34/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(22,23)(25,26)(27,28)(32,33)/F:m/E:m/CRV:31.5/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+O-OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;;s8d9;d12;s12;;;;s17;s18;s10s12;s11;;s23;s14d16;d15s16;s17s18s22;s19s20s23;s14;s15;s13;s31;d31;s16s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s29;s29;s30;s30;/rC:-3.4703,-2.01,0;-3.4746,-1.01,0;-2.605,-2.5113,0;-2.6048,-.5062,0;-1.7352,-2.0075,0;1.7565,9.0128,0;3.4915,9.0078,0;1.7594,10.018,0;3.4944,10.013,0;-1.7307,-1.0024,0;2.6225,8.5128,0;;2.6283,10.5232,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;3.4827,6.0127,0;1.7479,6.0177,0;3.4798,5.0076,0;1.745,5.0126,0;-.8653,-.5012,0;2.6196,7.5128,0;2.608,3.5026,0;2.6052,2.5026,0;.8674,1.5126,0;1.7348,0,0;2.6167,6.5128,0;2.6109,4.5026,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6312,11.5232,0;1.7666,12.0257,0;3.4987,12.0206,0;2.6023,1.5026,0;-3.903,-2.2606,0;-3.9083,-.7612,0;-2.6051,-3.0113,0;-2.607,-.0062,0;-1.3026,-2.2582,0;1.3231,8.7634,0;3.9234,8.7559,0;1.3263,10.2679,0;3.9288,10.2604,0;3.6542,6.4823,0;3.9749,5.9249,0;1.2552,5.9327,0;1.5791,6.4883,0;3.9723,5.0939,0;3.6513,4.5379,0;1.5708,4.5439,0;1.253,5.1018,0;-1.1159,-.0685,0;-.6147,-.9339,0;3.1196,7.5113,0;2.1196,7.5142,0;2.108,3.504,0;3.108,3.5011,0;3.1052,2.5011,0;2.1052,2.504,0;-.8689,2.0026,0;-1.2998,1.2513,0;1.3004,-1.7476,0;.4344,-1.7476,0;

Duplicates CHEMBL105343_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105343_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105343_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105343_p0_t0.sdf

Formula	C₂₄H₂₉N₇O₂S
MW	479.6
InChIKey	UUHNNKPDCBKMAR-NBNNRKRINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.45
logP	4.5027
PSA	159.26
MR	144.093
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	85.32106
PM7_Total_Energy_ev	-5406.4265
PM7_Electronic_Energy_ev	-52583.56253
PM7_Dipole_Debye	6.30103
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.512
PM7_LUMO_Energy_ev	-1.148
PM7_COSMO_Area_square_ang	432.35
PM7_COSMO_Volue_cubic_ang	585.27
PM7_Electron_Affinity_ev	1.148
PM7_Ionization_Energy_ev	8.512
PM7_Energy_Gap_ev	7.364
PM7_Global_Hardness_ev	3.682
PM7_Global_Softness_ev	0.27159152634437805
PM7_Chemical_Potential_ev	-4.83
PM7_Electronigativity_ev	4.83
PM7_Back_Donation_Energy_ev	-0.9205
PM7_Electrophilicity_ev	3.1679657794676808
OPENEYE_Name	5-benzyl-2-[2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]ethylsulfanyl]pyrimidine-4,6-diamine
SMILES	c1ccc(cc1)Cc2c(nc(nc2N)SCCN3CCN(CC3)Cc4ccc(cc4)[N+](=O)[O-])N
Canonical_SMILES	Nc1nc(SCCN2CCN(CC2)Cc2ccc(cc2)[N](=O)O)nc(c1Cc1ccccc1)N
InChI	1/C24H29N7O2S/c25-22-21(16-18-4-2-1-3-5-18)23(26)28-24(27-22)34-15-14-29-10-12-30(13-11-29)17-19-6-8-20(9-7-19)31(32)33/h1-9H,10-17H2,(H4,25,26,27,28)/f/h25-26H2
InChI_3D	1S/C24H30N7O2S/c25-22-21(16-18-4-2-1-3-5-18)23(26)28-24(27-22)34-15-14-29-10-12-30(13-11-29)17-19-6-8-20(9-7-19)31(32)33/h1-9H,10-17H2,(H,32,33)(H4,25,26,27,28)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,19,20,17,18,23,24,21,22,10,11,13,12,14,15,16,29,30,25,26,28,27,31,32,33,34/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(22,23)(25,26)(27,28)(32,33)/F:m/E:m/CRV:31.5/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+O-OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;;s8d9;d12;s12;;;;s17;s18;s10s12;s11;;s23;s14d16;d15s16;s17s18s22;s19s20s23;s14;s15;s13;s31;d31;s16s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s29;s29;s30;s30;/rC:-3.4703,-2.01,0;-3.4746,-1.01,0;-2.605,-2.5113,0;-2.6048,-.5062,0;-1.7352,-2.0075,0;1.7565,9.0128,0;3.4915,9.0078,0;1.7594,10.018,0;3.4944,10.013,0;-1.7307,-1.0024,0;2.6225,8.5128,0;;2.6283,10.5232,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;3.4827,6.0127,0;1.7479,6.0177,0;3.4798,5.0076,0;1.745,5.0126,0;-.8653,-.5012,0;2.6196,7.5128,0;2.608,3.5026,0;2.6052,2.5026,0;.8674,1.5126,0;1.7348,0,0;2.6167,6.5128,0;2.6109,4.5026,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6312,11.5232,0;1.7666,12.0257,0;3.4987,12.0206,0;2.6023,1.5026,0;-3.903,-2.2606,0;-3.9083,-.7612,0;-2.6051,-3.0113,0;-2.607,-.0062,0;-1.3026,-2.2582,0;1.3231,8.7634,0;3.9234,8.7559,0;1.3263,10.2679,0;3.9288,10.2604,0;3.6542,6.4823,0;3.9749,5.9249,0;1.2552,5.9327,0;1.5791,6.4883,0;3.9723,5.0939,0;3.6513,4.5379,0;1.5708,4.5439,0;1.253,5.1018,0;-1.1159,-.0685,0;-.6147,-.9339,0;3.1196,7.5113,0;2.1196,7.5142,0;2.108,3.504,0;3.108,3.5011,0;3.1052,2.5011,0;2.1052,2.504,0;-.8689,2.0026,0;-1.2998,1.2513,0;1.3004,-1.7476,0;.4344,-1.7476,0;
Duplicates	CHEMBL105343_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105343_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105343_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105343_p0_t0.sdf