CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195444_t0 (2538166)

Formula C₁₇H₁₃ClN₆O₃S

MW 416.84

InChIKey DAFRSZRNRJUWTA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 46

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.75

logP 3.8838

PSA 133.45

MR 109.579

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 98.13034

PM7_Total_Energy_ev -4704.72807

PM7_Electronic_Energy_ev -37451.95046

PM7_Dipole_Debye 4.77009

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.411

PM7_LUMO_Energy_ev -2.074

PM7_COSMO_Area_square_ang 365.19

PM7_COSMO_Volue_cubic_ang 433.29

PM7_Electron_Affinity_ev 2.074

PM7_Ionization_Energy_ev 9.411

PM7_Energy_Gap_ev 7.337

PM7_Global_Hardness_ev 3.6685

PM7_Global_Softness_ev 0.2725909772386534

PM7_Chemical_Potential_ev -5.7425

PM7_Electronigativity_ev 5.7425

PM7_Back_Donation_Energy_ev -0.917125

PM7_Electrophilicity_ev 4.494521773204307

OPENEYE_Name 4-[9-chloro-3-(5-nitro-2-thienyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]morpholine

SMILES c1cc(cc2c1nc(n3c2nnc3c4ccc(s4)[N+](=O)[O-])N5CCOCC5)Cl

Canonical_SMILES Clc1ccc2c(c1)c1nnc(n1c(n2)N1CCOCC1)c1ccc(s1)[N](=O)O

InChI 1/C17H13ClN6O3S/c18-10-1-2-12-11(9-10)15-20-21-16(13-3-4-14(28-13)24(25)26)23(15)17(19-12)22-5-7-27-8-6-22/h1-4,9H,5-8H2

InChI_3D 1S/C17H14ClN6O3S/c18-10-1-2-12-11(9-10)15-20-21-16(13-3-4-14(28-13)24(25)26)23(15)17(19-12)22-5-7-27-8-6-22/h1-4,9H,5-8H2,(H,25,26)

AuxInfo 1/0/N:2,1,3,4,14,15,16,17,5,8,6,7,9,10,11,12,13,28,20,18,19,22,21,23,24,25,26,27/E:(5,6)(7,8)(25,26)/CRV:24.5/rA:41nCCCCCCCCCCCCCCCCCNNNNNN+O-OOSClHHHHHHHHHHHHH/rB:d1;;s3;;s5;s1d6;s2d5;d3;d4;s6;s9;;;;s14;s15;d11;d12s18;s7d13;s11s12s13;s13s14s15;s10;s23;d23;s16s17;s9s10;s8;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;/rC:.8679,-.4978,0;;6.6778,1.9769,0;7.5437,1.4736,0;.8679,1.5134,0;1.7358,1.0056,0;1.7371,0,0;0,1.0056,0;5.9345,1.308,0;7.335,.494,0;2.6012,1.5124,0;4.224,1.6775,0;3.4748,.0022,0;5.2054,.0053,0;4.3384,-1.4975,0;6.0761,-.497,0;5.2091,-1.9999,0;2.814,2.4976,0;3.817,2.5999,0;2.6038,-.4989,0;3.4726,1.0054,0;4.341,-.4975,0;8.003,-.2501,0;7.6925,-1.2007,0;8.9815,-.0437,0;6.0824,-1.5021,0;6.3356,.3915,0;-.8675,1.5031,0;.8677,-.9978,0;-.4327,-.2506,0;6.6263,2.4742,0;8.0008,1.6762,0;.8679,2.0134,0;4.8832,.3876,0;5.5263,.3887,0;4.1671,-1.9673,0;3.8462,-1.4099,0;6.246,-.0268,0;6.5689,-.5817,0;5.5291,-2.384,0;4.8871,-2.3823,0;

Duplicates CHEMBL5195444_t0;CHEMBL5195444_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195444_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195444_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195444_t0.sdf

Formula	C₁₇H₁₃ClN₆O₃S
MW	416.84
InChIKey	DAFRSZRNRJUWTA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	46
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.75
logP	3.8838
PSA	133.45
MR	109.579
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	98.13034
PM7_Total_Energy_ev	-4704.72807
PM7_Electronic_Energy_ev	-37451.95046
PM7_Dipole_Debye	4.77009
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.411
PM7_LUMO_Energy_ev	-2.074
PM7_COSMO_Area_square_ang	365.19
PM7_COSMO_Volue_cubic_ang	433.29
PM7_Electron_Affinity_ev	2.074
PM7_Ionization_Energy_ev	9.411
PM7_Energy_Gap_ev	7.337
PM7_Global_Hardness_ev	3.6685
PM7_Global_Softness_ev	0.2725909772386534
PM7_Chemical_Potential_ev	-5.7425
PM7_Electronigativity_ev	5.7425
PM7_Back_Donation_Energy_ev	-0.917125
PM7_Electrophilicity_ev	4.494521773204307
OPENEYE_Name	4-[9-chloro-3-(5-nitro-2-thienyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]morpholine
SMILES	c1cc(cc2c1nc(n3c2nnc3c4ccc(s4)[N+](=O)[O-])N5CCOCC5)Cl
Canonical_SMILES	Clc1ccc2c(c1)c1nnc(n1c(n2)N1CCOCC1)c1ccc(s1)[N](=O)O
InChI	1/C17H13ClN6O3S/c18-10-1-2-12-11(9-10)15-20-21-16(13-3-4-14(28-13)24(25)26)23(15)17(19-12)22-5-7-27-8-6-22/h1-4,9H,5-8H2
InChI_3D	1S/C17H14ClN6O3S/c18-10-1-2-12-11(9-10)15-20-21-16(13-3-4-14(28-13)24(25)26)23(15)17(19-12)22-5-7-27-8-6-22/h1-4,9H,5-8H2,(H,25,26)
AuxInfo	1/0/N:2,1,3,4,14,15,16,17,5,8,6,7,9,10,11,12,13,28,20,18,19,22,21,23,24,25,26,27/E:(5,6)(7,8)(25,26)/CRV:24.5/rA:41nCCCCCCCCCCCCCCCCCNNNNNN+O-OOSClHHHHHHHHHHHHH/rB:d1;;s3;;s5;s1d6;s2d5;d3;d4;s6;s9;;;;s14;s15;d11;d12s18;s7d13;s11s12s13;s13s14s15;s10;s23;d23;s16s17;s9s10;s8;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;/rC:.8679,-.4978,0;;6.6778,1.9769,0;7.5437,1.4736,0;.8679,1.5134,0;1.7358,1.0056,0;1.7371,0,0;0,1.0056,0;5.9345,1.308,0;7.335,.494,0;2.6012,1.5124,0;4.224,1.6775,0;3.4748,.0022,0;5.2054,.0053,0;4.3384,-1.4975,0;6.0761,-.497,0;5.2091,-1.9999,0;2.814,2.4976,0;3.817,2.5999,0;2.6038,-.4989,0;3.4726,1.0054,0;4.341,-.4975,0;8.003,-.2501,0;7.6925,-1.2007,0;8.9815,-.0437,0;6.0824,-1.5021,0;6.3356,.3915,0;-.8675,1.5031,0;.8677,-.9978,0;-.4327,-.2506,0;6.6263,2.4742,0;8.0008,1.6762,0;.8679,2.0134,0;4.8832,.3876,0;5.5263,.3887,0;4.1671,-1.9673,0;3.8462,-1.4099,0;6.246,-.0268,0;6.5689,-.5817,0;5.5291,-2.384,0;4.8871,-2.3823,0;
Duplicates	CHEMBL5195444_t0;CHEMBL5195444_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195444_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195444_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195444_t0.sdf