CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100542_p0_t0 (560)

Formula C₂₂H₂₇N₇S

MW 421.56

InChIKey GPAFALHWHLKNJH-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.64

logP 3.9089

PSA 121.47

MR 135.223

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 119.01841

PM7_Total_Energy_ev -4545.44276

PM7_Electronic_Energy_ev -39603.94619

PM7_Dipole_Debye 7.15354

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.187

PM7_LUMO_Energy_ev -0.818

PM7_COSMO_Area_square_ang 444.54

PM7_COSMO_Volue_cubic_ang 507.54

PM7_Electron_Affinity_ev 0.818

PM7_Ionization_Energy_ev 8.187

PM7_Energy_Gap_ev 7.369

PM7_Global_Hardness_ev 3.6845

PM7_Global_Softness_ev 0.27140724657348353

PM7_Chemical_Potential_ev -4.5025

PM7_Electronigativity_ev 4.5025

PM7_Back_Donation_Energy_ev -0.921125

PM7_Electrophilicity_ev 2.751052551228118

OPENEYE_Name (1~{E})-4-[6-amino-7-(ethylamino)quinazolin-4-yl]-~{N}-benzyl-piperazine-1-carboximidothioic acid

SMILES c1ccc(cc1)CN=C(N2CCN(CC2)c3c4cc(c(cc4ncn3)NCC)N)S

Canonical_SMILES CCNc1cc2ncnc(c2cc1N)N1CCN(CC1)/C(=NCc1ccccc1)/S

InChI 1/C22H27N7S/c1-2-24-20-13-19-17(12-18(20)23)21(27-15-26-19)28-8-10-29(11-9-28)22(30)25-14-16-6-4-3-5-7-16/h3-7,12-13,15,24H,2,8-11,14,23H2,1H3,(H,25,30)/f/h30H

InChI_3D 1S/C22H27N7S/c1-2-24-20-13-19-17(12-18(20)23)21(27-15-26-19)28-8-10-29(11-9-28)22(30)25-14-16-6-4-3-5-7-16/h3-7,12-13,15,24H,2,8-11,14,23H2,1H3,(H,25,30)

AuxInfo 1/1/N:20,22,1,2,3,4,5,16,17,18,19,6,7,21,8,10,9,12,11,13,14,15,28,29,25,23,24,26,27,30/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6;d4s5;d7s9;s6;s7d12;s9;;;;s16;s17;;s10;s20;d8s11;s8d14;w15s21;s14s16s17;s15s18s19;s12;s13s22;s15;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;s28;s28;s29;s30;/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;-.8734,3.503,0;1.7373,-6.759,0;-.8704,2.5031,0;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;-.8675,1.5031,0;3.4694,-5.7592,0;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;-.3734,3.5045,0;-1.3734,3.5016,0;-.8748,4.003,0;1.2373,-6.759,0;2.2373,-6.7591,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.8646,-1.0013,0;-1.2987,-.2519,0;-1.2998,1.2518,0;3.4694,-6.2592,0;

Duplicates CHEMBL100542_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100542_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100542_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100542_p0_t0.sdf

Formula	C₂₂H₂₇N₇S
MW	421.56
InChIKey	GPAFALHWHLKNJH-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.64
logP	3.9089
PSA	121.47
MR	135.223
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	119.01841
PM7_Total_Energy_ev	-4545.44276
PM7_Electronic_Energy_ev	-39603.94619
PM7_Dipole_Debye	7.15354
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.187
PM7_LUMO_Energy_ev	-0.818
PM7_COSMO_Area_square_ang	444.54
PM7_COSMO_Volue_cubic_ang	507.54
PM7_Electron_Affinity_ev	0.818
PM7_Ionization_Energy_ev	8.187
PM7_Energy_Gap_ev	7.369
PM7_Global_Hardness_ev	3.6845
PM7_Global_Softness_ev	0.27140724657348353
PM7_Chemical_Potential_ev	-4.5025
PM7_Electronigativity_ev	4.5025
PM7_Back_Donation_Energy_ev	-0.921125
PM7_Electrophilicity_ev	2.751052551228118
OPENEYE_Name	(1~{E})-4-[6-amino-7-(ethylamino)quinazolin-4-yl]-~{N}-benzyl-piperazine-1-carboximidothioic acid
SMILES	c1ccc(cc1)CN=C(N2CCN(CC2)c3c4cc(c(cc4ncn3)NCC)N)S
Canonical_SMILES	CCNc1cc2ncnc(c2cc1N)N1CCN(CC1)/C(=NCc1ccccc1)/S
InChI	1/C22H27N7S/c1-2-24-20-13-19-17(12-18(20)23)21(27-15-26-19)28-8-10-29(11-9-28)22(30)25-14-16-6-4-3-5-7-16/h3-7,12-13,15,24H,2,8-11,14,23H2,1H3,(H,25,30)/f/h30H
InChI_3D	1S/C22H27N7S/c1-2-24-20-13-19-17(12-18(20)23)21(27-15-26-19)28-8-10-29(11-9-28)22(30)25-14-16-6-4-3-5-7-16/h3-7,12-13,15,24H,2,8-11,14,23H2,1H3,(H,25,30)
AuxInfo	1/1/N:20,22,1,2,3,4,5,16,17,18,19,6,7,21,8,10,9,12,11,13,14,15,28,29,25,23,24,26,27,30/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6;d4s5;d7s9;s6;s7d12;s9;;;;s16;s17;;s10;s20;d8s11;s8d14;w15s21;s14s16s17;s15s18s19;s12;s13s22;s15;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;s28;s28;s29;s30;/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;-.8734,3.503,0;1.7373,-6.759,0;-.8704,2.5031,0;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;-.8675,1.5031,0;3.4694,-5.7592,0;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;-.3734,3.5045,0;-1.3734,3.5016,0;-.8748,4.003,0;1.2373,-6.759,0;2.2373,-6.7591,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.8646,-1.0013,0;-1.2987,-.2519,0;-1.2998,1.2518,0;3.4694,-6.2592,0;
Duplicates	CHEMBL100542_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100542_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100542_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100542_p0_t0.sdf