CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101227_p0_t0 (1306)

Formula C₂₀H₂₁ClN₆S

MW 412.94

InChIKey AVBJDAGBNFAPAJ-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.13

logP 4.0575

PSA 109.44

MR 126.12

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 114.96884

PM7_Total_Energy_ev -4299.42035

PM7_Electronic_Energy_ev -35372.30971

PM7_Dipole_Debye 4.69703

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.593

PM7_LUMO_Energy_ev -1.4

PM7_COSMO_Area_square_ang 411.66

PM7_COSMO_Volue_cubic_ang 474.12

PM7_Electron_Affinity_ev 1.4

PM7_Ionization_Energy_ev 8.593

PM7_Energy_Gap_ev 7.193

PM7_Global_Hardness_ev 3.5965

PM7_Global_Softness_ev 0.27804810232170163

PM7_Chemical_Potential_ev -4.9965

PM7_Electronigativity_ev 4.9965

PM7_Back_Donation_Energy_ev -0.899125

PM7_Electrophilicity_ev 3.4707371402752676

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

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

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

InChI 1/C20H21ClN6S/c21-16-11-18-15(10-17(16)22)19(25-13-24-18)26-6-8-27(9-7-26)20(28)23-12-14-4-2-1-3-5-14/h1-5,10-11,13H,6-9,12,22H2,(H,23,28)/f/h28H

InChI_3D 1S/C20H21ClN6S/c21-16-11-18-15(10-17(16)22)19(25-13-24-18)26-6-8-27(9-7-26)20(28)23-12-14-4-2-1-3-5-14/h1-5,10-11,13H,6-9,12,22H2,(H,23,28)

AuxInfo 1/1/N:1,2,3,4,5,16,17,18,19,6,7,20,8,10,9,13,12,11,14,15,28,26,23,21,22,24,25,27/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCNNNNNNSClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6;d4s5;d7s9;s6;s7d12;s9;;;;s16;s17;s10;d8s11;s8d14;w15s20;s14s16s17;s15s18s19;s12;s15;s13;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s26;s26;s27;/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;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;-.8646,-1.0013,0;-1.2987,-.2519,0;3.4694,-6.2592,0;

Duplicates CHEMBL101227_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101227_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101227_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101227_p0_t0.sdf

Formula	C₂₀H₂₁ClN₆S
MW	412.94
InChIKey	AVBJDAGBNFAPAJ-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.13
logP	4.0575
PSA	109.44
MR	126.12
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	114.96884
PM7_Total_Energy_ev	-4299.42035
PM7_Electronic_Energy_ev	-35372.30971
PM7_Dipole_Debye	4.69703
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.593
PM7_LUMO_Energy_ev	-1.4
PM7_COSMO_Area_square_ang	411.66
PM7_COSMO_Volue_cubic_ang	474.12
PM7_Electron_Affinity_ev	1.4
PM7_Ionization_Energy_ev	8.593
PM7_Energy_Gap_ev	7.193
PM7_Global_Hardness_ev	3.5965
PM7_Global_Softness_ev	0.27804810232170163
PM7_Chemical_Potential_ev	-4.9965
PM7_Electronigativity_ev	4.9965
PM7_Back_Donation_Energy_ev	-0.899125
PM7_Electrophilicity_ev	3.4707371402752676
OPENEYE_Name	(1~{E})-4-(6-amino-7-chloro-quinazolin-4-yl)-~{N}-benzyl-piperazine-1-carboximidothioic acid
SMILES	c1ccc(cc1)CN=C(N2CCN(CC2)c3c4cc(c(cc4ncn3)Cl)N)S
Canonical_SMILES	S/C(=N/Cc1ccccc1)/N1CCN(CC1)c1ncnc2c1cc(N)c(c2)Cl
InChI	1/C20H21ClN6S/c21-16-11-18-15(10-17(16)22)19(25-13-24-18)26-6-8-27(9-7-26)20(28)23-12-14-4-2-1-3-5-14/h1-5,10-11,13H,6-9,12,22H2,(H,23,28)/f/h28H
InChI_3D	1S/C20H21ClN6S/c21-16-11-18-15(10-17(16)22)19(25-13-24-18)26-6-8-27(9-7-26)20(28)23-12-14-4-2-1-3-5-14/h1-5,10-11,13H,6-9,12,22H2,(H,23,28)
AuxInfo	1/1/N:1,2,3,4,5,16,17,18,19,6,7,20,8,10,9,13,12,11,14,15,28,26,23,21,22,24,25,27/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCNNNNNNSClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6;d4s5;d7s9;s6;s7d12;s9;;;;s16;s17;s10;d8s11;s8d14;w15s20;s14s16s17;s15s18s19;s12;s15;s13;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s26;s26;s27;/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;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;-.8646,-1.0013,0;-1.2987,-.2519,0;3.4694,-6.2592,0;
Duplicates	CHEMBL101227_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101227_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101227_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101227_p0_t0.sdf