CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100841_p0_t0 (886)

Formula C₂₀H₁₉ClN₆O₂S

MW 442.92

InChIKey YKPSNCOYXMNBLI-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.2

logP 4.2169

PSA 133.08

MR 128.958

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 116.27087

PM7_Total_Energy_ev -4859.71244

PM7_Electronic_Energy_ev -39692.02948

PM7_Dipole_Debye 3.00379

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.112

PM7_LUMO_Energy_ev -2.089

PM7_COSMO_Area_square_ang 425.79

PM7_COSMO_Volue_cubic_ang 496.83

PM7_Electron_Affinity_ev 2.089

PM7_Ionization_Energy_ev 9.112

PM7_Energy_Gap_ev 7.023

PM7_Global_Hardness_ev 3.5115

PM7_Global_Softness_ev 0.28477858465043426

PM7_Chemical_Potential_ev -5.6005

PM7_Electronigativity_ev 5.6005

PM7_Back_Donation_Energy_ev -0.877875

PM7_Electrophilicity_ev 4.466125622953154

OPENEYE_Name (1~{E})-~{N}-benzyl-4-(7-chloro-6-nitro-quinazolin-4-yl)piperazine-1-carboximidothioic acid

SMILES c1ccc(cc1)CN=C(N2CCN(CC2)c3c4cc(c(cc4ncn3)Cl)[N+](=O)[O-])S

Canonical_SMILES S/C(=N/Cc1ccccc1)/N1CCN(CC1)c1ncnc2c1cc([N](=O)O)c(c2)Cl

InChI 1/C20H19ClN6O2S/c21-16-11-17-15(10-18(16)27(28)29)19(24-13-23-17)25-6-8-26(9-7-25)20(30)22-12-14-4-2-1-3-5-14/h1-5,10-11,13H,6-9,12H2,(H,22,30)/f/h30H

InChI_3D 1S/C20H20ClN6O2S/c21-16-11-17-15(10-18(16)27(28)29)19(24-13-23-17)25-6-8-26(9-7-25)20(30)22-12-14-4-2-1-3-5-14/h1-5,10-11,13H,6-9,12H2,(H,22,30)(H,28,29)

AuxInfo 1/1/N:1,2,3,4,5,16,17,18,19,6,7,20,8,10,9,13,11,12,14,15,30,23,21,22,24,25,26,27,28,29/E:(2,3)(4,5)(6,7)(8,9)(28,29)/F:m/E:m/CRV:27.5/rA:49nCCCCCCCCCCCCCCCCCCCCNNNNNN+O-OSClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6;d4s5;d7s9;s6;s7d12;s9;;;;s16;s17;s10;d8s11;s8d14;w15s20;s14s16s17;s15s18s19;s12;s26;d26;s15;s13;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s29;/rC:1.7371,-9.7694,0;.8696,-9.2719,0;2.6046,-9.272,0;.8697,-8.2667,0;2.6047,-8.2668,0;.8679,-.4977,0;.8679,1.5135,0;3.4735,1.0079,0;1.7371,0,0;1.7372,-7.759,0;1.7358,1.0056,0;;0,1.0056,0;2.6038,-.4989,0;2.6034,-5.2591,0;3.471,-2.7466,0;1.7362,-2.7464,0;3.471,-3.7517,0;1.7362,-3.7515,0;1.7373,-6.759,0;2.6012,1.5123,0;3.4748,.0023,0;1.7374,-5.759,0;2.6037,-2.2489,0;2.6035,-4.2591,0;-.8653,-.5013,0;-.8638,-1.5013,0;-1.732,-.0025,0;3.4694,-5.7592,0;-.8675,1.5031,0;1.737,-10.2694,0;.4369,-9.5225,0;3.0372,-9.5227,0;.436,-8.0179,0;3.0385,-8.0181,0;.8677,-.9977,0;.8679,2.0135,0;3.9064,1.258,0;3.6412,-2.2764,0;3.9635,-2.833,0;1.2437,-2.8328,0;1.5661,-2.2763,0;3.9632,-3.6639,0;3.6437,-4.2209,0;1.5633,-4.2207,0;1.2439,-3.6637,0;1.2373,-6.759,0;2.2373,-6.7591,0;3.4694,-6.2592,0;

Duplicates CHEMBL100841_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100841_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100841_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100841_p0_t0.sdf

Formula	C₂₀H₁₉ClN₆O₂S
MW	442.92
InChIKey	YKPSNCOYXMNBLI-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.2
logP	4.2169
PSA	133.08
MR	128.958
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	116.27087
PM7_Total_Energy_ev	-4859.71244
PM7_Electronic_Energy_ev	-39692.02948
PM7_Dipole_Debye	3.00379
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.112
PM7_LUMO_Energy_ev	-2.089
PM7_COSMO_Area_square_ang	425.79
PM7_COSMO_Volue_cubic_ang	496.83
PM7_Electron_Affinity_ev	2.089
PM7_Ionization_Energy_ev	9.112
PM7_Energy_Gap_ev	7.023
PM7_Global_Hardness_ev	3.5115
PM7_Global_Softness_ev	0.28477858465043426
PM7_Chemical_Potential_ev	-5.6005
PM7_Electronigativity_ev	5.6005
PM7_Back_Donation_Energy_ev	-0.877875
PM7_Electrophilicity_ev	4.466125622953154
OPENEYE_Name	(1~{E})-~{N}-benzyl-4-(7-chloro-6-nitro-quinazolin-4-yl)piperazine-1-carboximidothioic acid
SMILES	c1ccc(cc1)CN=C(N2CCN(CC2)c3c4cc(c(cc4ncn3)Cl)[N+](=O)[O-])S
Canonical_SMILES	S/C(=N/Cc1ccccc1)/N1CCN(CC1)c1ncnc2c1cc([N](=O)O)c(c2)Cl
InChI	1/C20H19ClN6O2S/c21-16-11-17-15(10-18(16)27(28)29)19(24-13-23-17)25-6-8-26(9-7-25)20(30)22-12-14-4-2-1-3-5-14/h1-5,10-11,13H,6-9,12H2,(H,22,30)/f/h30H
InChI_3D	1S/C20H20ClN6O2S/c21-16-11-17-15(10-18(16)27(28)29)19(24-13-23-17)25-6-8-26(9-7-25)20(30)22-12-14-4-2-1-3-5-14/h1-5,10-11,13H,6-9,12H2,(H,22,30)(H,28,29)
AuxInfo	1/1/N:1,2,3,4,5,16,17,18,19,6,7,20,8,10,9,13,11,12,14,15,30,23,21,22,24,25,26,27,28,29/E:(2,3)(4,5)(6,7)(8,9)(28,29)/F:m/E:m/CRV:27.5/rA:49nCCCCCCCCCCCCCCCCCCCCNNNNNN+O-OSClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6;d4s5;d7s9;s6;s7d12;s9;;;;s16;s17;s10;d8s11;s8d14;w15s20;s14s16s17;s15s18s19;s12;s26;d26;s15;s13;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s29;/rC:1.7371,-9.7694,0;.8696,-9.2719,0;2.6046,-9.272,0;.8697,-8.2667,0;2.6047,-8.2668,0;.8679,-.4977,0;.8679,1.5135,0;3.4735,1.0079,0;1.7371,0,0;1.7372,-7.759,0;1.7358,1.0056,0;;0,1.0056,0;2.6038,-.4989,0;2.6034,-5.2591,0;3.471,-2.7466,0;1.7362,-2.7464,0;3.471,-3.7517,0;1.7362,-3.7515,0;1.7373,-6.759,0;2.6012,1.5123,0;3.4748,.0023,0;1.7374,-5.759,0;2.6037,-2.2489,0;2.6035,-4.2591,0;-.8653,-.5013,0;-.8638,-1.5013,0;-1.732,-.0025,0;3.4694,-5.7592,0;-.8675,1.5031,0;1.737,-10.2694,0;.4369,-9.5225,0;3.0372,-9.5227,0;.436,-8.0179,0;3.0385,-8.0181,0;.8677,-.9977,0;.8679,2.0135,0;3.9064,1.258,0;3.6412,-2.2764,0;3.9635,-2.833,0;1.2437,-2.8328,0;1.5661,-2.2763,0;3.9632,-3.6639,0;3.6437,-4.2209,0;1.5633,-4.2207,0;1.2439,-3.6637,0;1.2373,-6.759,0;2.2373,-6.7591,0;3.4694,-6.2592,0;
Duplicates	CHEMBL100841_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100841_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100841_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100841_p0_t0.sdf