CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104403_p0_t0 (4573)

Formula C₁₈H₂₅N₇O₂S

MW 403.5

InChIKey IRLJHYLDVOZYJP-AWIDAIFANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 7

Unbranched_Chain 4

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 -0

logP 3.302

PSA 159.26

MR 119.447

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 66.02713

PM7_Total_Energy_ev -4615.8352

PM7_Electronic_Energy_ev -36394.42609

PM7_Dipole_Debye 7.4916

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.635

PM7_LUMO_Energy_ev -1.227

PM7_COSMO_Area_square_ang 429.19

PM7_COSMO_Volue_cubic_ang 479.42

PM7_Electron_Affinity_ev 1.227

PM7_Ionization_Energy_ev 8.635

PM7_Energy_Gap_ev 7.408

PM7_Global_Hardness_ev 3.704

PM7_Global_Softness_ev 0.26997840172786175

PM7_Chemical_Potential_ev -4.931

PM7_Electronigativity_ev 4.931

PM7_Back_Donation_Energy_ev -0.926

PM7_Electrophilicity_ev 3.282230156587473

OPENEYE_Name 2-[3-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]propylsulfanyl]pyrimidine-4,6-diamine

SMILES c1cc(ccc1CN2CCN(CC2)CCCSc3nc(cc(n3)N)N)[N+](=O)[O-]

Canonical_SMILES Nc1cc(N)nc(n1)SCCCN1CCN(CC1)Cc1ccc(cc1)[N](=O)O

InChI 1/C18H25N7O2S/c19-16-12-17(20)22-18(21-16)28-11-1-6-23-7-9-24(10-8-23)13-14-2-4-15(5-3-14)25(26)27/h2-5,12H,1,6-11,13H2,(H4,19,20,21,22)/f/h19-20H2

InChI_3D 1S/C18H26N7O2S/c19-16-12-17(20)22-18(21-16)28-11-1-6-23-7-9-24(10-8-23)13-14-2-4-15(5-3-14)25(26)27/h2-5,12H,1,6-11,13H2,(H,26,27)(H4,19,20,21,22)

AuxInfo 1/1/N:16,1,2,3,4,17,13,14,11,12,18,5,15,6,7,8,9,10,23,24,19,20,22,21,25,26,27,28/E:(2,3)(4,5)(7,8)(9,10)(16,17)(19,20)(21,22)(26,27)/F:m/E:m/CRV:25.5/rA:53nCCCCCCCCCCCCCCCCCCNNNNNNN+O-OSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;s5;;;;s11;s12;s6;;s16;s16;s8d10;d9s10;s11s12s15;s13s14s17;s8;s9;s7;s25;d25;s10s18;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s23;s23;s24;s24;/rC:1.7594,10.0128,0;3.4943,10.0078,0;1.7623,11.018,0;3.4973,11.0129,0;;2.6254,9.5128,0;2.6312,11.5232,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;3.4856,7.0127,0;1.7508,7.0177,0;3.4827,6.0076,0;1.7479,6.0126,0;2.6225,8.5128,0;2.608,3.5026,0;2.6109,4.5026,0;2.6052,2.5026,0;.8674,1.5126,0;1.7348,0,0;2.6196,7.5128,0;2.6138,5.5026,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6341,12.5231,0;1.7695,13.0256,0;3.5016,13.0206,0;2.6023,1.5026,0;1.326,9.7634,0;3.9263,9.7559,0;1.3292,11.2679,0;3.9317,11.2604,0;-.4327,-.2506,0;3.6571,7.4823,0;3.9778,6.9249,0;1.2581,6.9327,0;1.582,7.4883,0;3.9752,6.0939,0;3.6542,5.5379,0;1.5737,5.5439,0;1.2559,6.1018,0;3.1225,8.5113,0;2.1225,8.5142,0;3.108,3.5011,0;2.108,3.504,0;2.1109,4.504,0;3.1109,4.5011,0;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 CHEMBL104403_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104403_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104403_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104403_p0_t0.sdf

Formula	C₁₈H₂₅N₇O₂S
MW	403.5
InChIKey	IRLJHYLDVOZYJP-AWIDAIFANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	7
Unbranched_Chain	4
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	-0
logP	3.302
PSA	159.26
MR	119.447
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	66.02713
PM7_Total_Energy_ev	-4615.8352
PM7_Electronic_Energy_ev	-36394.42609
PM7_Dipole_Debye	7.4916
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.635
PM7_LUMO_Energy_ev	-1.227
PM7_COSMO_Area_square_ang	429.19
PM7_COSMO_Volue_cubic_ang	479.42
PM7_Electron_Affinity_ev	1.227
PM7_Ionization_Energy_ev	8.635
PM7_Energy_Gap_ev	7.408
PM7_Global_Hardness_ev	3.704
PM7_Global_Softness_ev	0.26997840172786175
PM7_Chemical_Potential_ev	-4.931
PM7_Electronigativity_ev	4.931
PM7_Back_Donation_Energy_ev	-0.926
PM7_Electrophilicity_ev	3.282230156587473
OPENEYE_Name	2-[3-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]propylsulfanyl]pyrimidine-4,6-diamine
SMILES	c1cc(ccc1CN2CCN(CC2)CCCSc3nc(cc(n3)N)N)[N+](=O)[O-]
Canonical_SMILES	Nc1cc(N)nc(n1)SCCCN1CCN(CC1)Cc1ccc(cc1)[N](=O)O
InChI	1/C18H25N7O2S/c19-16-12-17(20)22-18(21-16)28-11-1-6-23-7-9-24(10-8-23)13-14-2-4-15(5-3-14)25(26)27/h2-5,12H,1,6-11,13H2,(H4,19,20,21,22)/f/h19-20H2
InChI_3D	1S/C18H26N7O2S/c19-16-12-17(20)22-18(21-16)28-11-1-6-23-7-9-24(10-8-23)13-14-2-4-15(5-3-14)25(26)27/h2-5,12H,1,6-11,13H2,(H,26,27)(H4,19,20,21,22)
AuxInfo	1/1/N:16,1,2,3,4,17,13,14,11,12,18,5,15,6,7,8,9,10,23,24,19,20,22,21,25,26,27,28/E:(2,3)(4,5)(7,8)(9,10)(16,17)(19,20)(21,22)(26,27)/F:m/E:m/CRV:25.5/rA:53nCCCCCCCCCCCCCCCCCCNNNNNNN+O-OSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;s5;;;;s11;s12;s6;;s16;s16;s8d10;d9s10;s11s12s15;s13s14s17;s8;s9;s7;s25;d25;s10s18;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s23;s23;s24;s24;/rC:1.7594,10.0128,0;3.4943,10.0078,0;1.7623,11.018,0;3.4973,11.0129,0;;2.6254,9.5128,0;2.6312,11.5232,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;3.4856,7.0127,0;1.7508,7.0177,0;3.4827,6.0076,0;1.7479,6.0126,0;2.6225,8.5128,0;2.608,3.5026,0;2.6109,4.5026,0;2.6052,2.5026,0;.8674,1.5126,0;1.7348,0,0;2.6196,7.5128,0;2.6138,5.5026,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6341,12.5231,0;1.7695,13.0256,0;3.5016,13.0206,0;2.6023,1.5026,0;1.326,9.7634,0;3.9263,9.7559,0;1.3292,11.2679,0;3.9317,11.2604,0;-.4327,-.2506,0;3.6571,7.4823,0;3.9778,6.9249,0;1.2581,6.9327,0;1.582,7.4883,0;3.9752,6.0939,0;3.6542,5.5379,0;1.5737,5.5439,0;1.2559,6.1018,0;3.1225,8.5113,0;2.1225,8.5142,0;3.108,3.5011,0;2.108,3.504,0;2.1109,4.504,0;3.1109,4.5011,0;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	CHEMBL104403_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104403_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104403_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104403_p0_t0.sdf