CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104090_p0_t0 (4227)

Formula C₂₁H₂₂ClN₅O₂S

MW 443.95

InChIKey STHRETZPJBYMSR-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.78

logP 4.0428

PSA 101.88

MR 130.451

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 38.71331

PM7_Total_Energy_ev -4839.47851

PM7_Electronic_Energy_ev -41864.22911

PM7_Dipole_Debye 3.79764

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.816

PM7_LUMO_Energy_ev -1.145

PM7_COSMO_Area_square_ang 420.81

PM7_COSMO_Volue_cubic_ang 504.88

PM7_Electron_Affinity_ev 1.145

PM7_Ionization_Energy_ev 8.816

PM7_Energy_Gap_ev 7.671

PM7_Global_Hardness_ev 3.8355

PM7_Global_Softness_ev 0.2607222004953722

PM7_Chemical_Potential_ev -4.9805

PM7_Electronigativity_ev 4.9805

PM7_Back_Donation_Energy_ev -0.958875

PM7_Electrophilicity_ev 3.2336566614522226

OPENEYE_Name (1~{E})-~{N}-(2-chlorophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboximidothioic acid

SMILES c1ccc(c(c1)N=C(N2CCN(CC2)c3c4cc(c(cc4ncn3)OC)OC)S)Cl

Canonical_SMILES COc1cc2c(cc1OC)ncnc2N1CCN(CC1)/C(=Nc1ccccc1Cl)/S

InChI 1/C21H22ClN5O2S/c1-28-18-11-14-17(12-19(18)29-2)23-13-24-20(14)26-7-9-27(10-8-26)21(30)25-16-6-4-3-5-15(16)22/h3-6,11-13H,7-10H2,1-2H3,(H,25,30)/f/h30H

InChI_3D 1S/C21H22ClN5O2S/c1-28-18-11-14-17(12-19(18)29-2)23-13-24-20(14)26-7-9-27(10-8-26)21(30)25-16-6-4-3-5-15(16)22/h3-6,11-13H,7-10H2,1-2H3,(H,25,30)

AuxInfo 1/1/N:20,21,2,1,4,3,16,17,18,19,5,6,7,8,13,10,9,11,12,14,15,30,22,23,24,25,26,27,28,29/E:(7,8)(9,10)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNNNOOSClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;d6s8;d3;s5;s6d11;d4s10;s8;;;;s16;s17;;;d7s9;s7d14;s10w15;s14s16s17;s15s18s19;s11s20;s12s21;s15;s13;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s29;/rC:.8651,-8.259,0;1.7282,-8.7642,0;.8653,-7.259,0;2.6002,-8.2642,0;.8679,-.4977,0;.8679,1.5135,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;1.7373,-6.759,0;;0,1.0056,0;2.6092,-7.2591,0;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;-.8638,-1.5013,0;-.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;3.4768,-6.7617,0;.4314,-8.5077,0;1.726,-9.2642,0;.4326,-7.0083,0;3.0318,-8.5168,0;.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;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.8719,3.003,0;3.9025,-5.5092,0;

Duplicates CHEMBL104090_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104090_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104090_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104090_p0_t0.sdf

Formula	C₂₁H₂₂ClN₅O₂S
MW	443.95
InChIKey	STHRETZPJBYMSR-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.78
logP	4.0428
PSA	101.88
MR	130.451
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	38.71331
PM7_Total_Energy_ev	-4839.47851
PM7_Electronic_Energy_ev	-41864.22911
PM7_Dipole_Debye	3.79764
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.816
PM7_LUMO_Energy_ev	-1.145
PM7_COSMO_Area_square_ang	420.81
PM7_COSMO_Volue_cubic_ang	504.88
PM7_Electron_Affinity_ev	1.145
PM7_Ionization_Energy_ev	8.816
PM7_Energy_Gap_ev	7.671
PM7_Global_Hardness_ev	3.8355
PM7_Global_Softness_ev	0.2607222004953722
PM7_Chemical_Potential_ev	-4.9805
PM7_Electronigativity_ev	4.9805
PM7_Back_Donation_Energy_ev	-0.958875
PM7_Electrophilicity_ev	3.2336566614522226
OPENEYE_Name	(1~{E})-~{N}-(2-chlorophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboximidothioic acid
SMILES	c1ccc(c(c1)N=C(N2CCN(CC2)c3c4cc(c(cc4ncn3)OC)OC)S)Cl
Canonical_SMILES	COc1cc2c(cc1OC)ncnc2N1CCN(CC1)/C(=Nc1ccccc1Cl)/S
InChI	1/C21H22ClN5O2S/c1-28-18-11-14-17(12-19(18)29-2)23-13-24-20(14)26-7-9-27(10-8-26)21(30)25-16-6-4-3-5-15(16)22/h3-6,11-13H,7-10H2,1-2H3,(H,25,30)/f/h30H
InChI_3D	1S/C21H22ClN5O2S/c1-28-18-11-14-17(12-19(18)29-2)23-13-24-20(14)26-7-9-27(10-8-26)21(30)25-16-6-4-3-5-15(16)22/h3-6,11-13H,7-10H2,1-2H3,(H,25,30)
AuxInfo	1/1/N:20,21,2,1,4,3,16,17,18,19,5,6,7,8,13,10,9,11,12,14,15,30,22,23,24,25,26,27,28,29/E:(7,8)(9,10)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNNNOOSClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;d6s8;d3;s5;s6d11;d4s10;s8;;;;s16;s17;;;d7s9;s7d14;s10w15;s14s16s17;s15s18s19;s11s20;s12s21;s15;s13;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s29;/rC:.8651,-8.259,0;1.7282,-8.7642,0;.8653,-7.259,0;2.6002,-8.2642,0;.8679,-.4977,0;.8679,1.5135,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;1.7373,-6.759,0;;0,1.0056,0;2.6092,-7.2591,0;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;-.8638,-1.5013,0;-.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;3.4768,-6.7617,0;.4314,-8.5077,0;1.726,-9.2642,0;.4326,-7.0083,0;3.0318,-8.5168,0;.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;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.8719,3.003,0;3.9025,-5.5092,0;
Duplicates	CHEMBL104090_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104090_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104090_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104090_p0_t0.sdf