CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103066 (3170)

Formula C₂₂H₂₅N₅O₃S

MW 439.53

InChIKey JUWGNZSIICNVSX-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.38

logP 3.7989

PSA 105.12

MR 129.919

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.53539

PM7_Total_Energy_ev -5031.90937

PM7_Electronic_Energy_ev -42590.46783

PM7_Dipole_Debye 6.28971

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.288

PM7_LUMO_Energy_ev -1.187

PM7_COSMO_Area_square_ang 446.18

PM7_COSMO_Volue_cubic_ang 508.03

PM7_Electron_Affinity_ev 1.187

PM7_Ionization_Energy_ev 8.288

PM7_Energy_Gap_ev 7.101

PM7_Global_Hardness_ev 3.5505

PM7_Global_Softness_ev 0.2816504717645402

PM7_Chemical_Potential_ev -4.7375

PM7_Electronigativity_ev 4.7375

PM7_Back_Donation_Energy_ev -0.887625

PM7_Electrophilicity_ev 3.1606683917758063

OPENEYE_Name 4-(6,7-dimethoxyquinazolin-4-yl)-~{N}-(4-methylsulfanylphenyl)piperazine-1-carboxamide

SMILES c1cc(ccc1NC(=O)N2CCN(CC2)c3c4cc(c(cc4ncn3)OC)OC)SC

Canonical_SMILES COc1cc2c(cc1OC)ncnc2N1CCN(CC1)C(=O)Nc1ccc(cc1)SC

InChI 1/C22H25N5O3S/c1-29-19-12-17-18(13-20(19)30-2)23-14-24-21(17)26-8-10-27(11-9-26)22(28)25-15-4-6-16(31-3)7-5-15/h4-7,12-14H,8-11H2,1-3H3,(H,25,28)/f/h25H

InChI_3D 1S/C22H25N5O3S/c1-29-19-12-17-18(13-20(19)30-2)23-14-24-21(17)26-8-10-27(11-9-26)22(28)25-15-4-6-16(31-3)7-5-15/h4-7,12-14H,8-11H2,1-3H3,(H,25,28)

AuxInfo 1/1/N:20,21,22,1,2,3,4,16,17,18,19,5,6,7,10,13,8,9,11,12,14,15,23,24,27,25,26,28,29,30,31/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5;d6s8;s1d2;s5;s6d11;s3d4;s8;;;;s16;s17;;;;d7s9;s7d14;s14s16s17;s15s18s19;s10s15;d15;s11s20;s12s21;s13s22;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s27;/rC:4.3368,-7.2567,0;2.6018,-7.2566,0;4.3367,-8.2619,0;2.6017,-8.2618,0;.8679,-.4977,0;.8679,1.5135,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;3.4694,-6.7592,0;;0,1.0056,0;3.4692,-8.7696,0;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;4.3351,-10.2696,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-2.2489,0;2.6035,-4.2591,0;3.4694,-5.7592,0;1.7374,-5.759,0;-.8653,-.5013,0;-.8675,1.5031,0;3.4691,-9.7696,0;4.7695,-7.0061,0;2.1692,-7.0059,0;4.7705,-8.5107,0;2.168,-8.5105,0;.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;4.0851,-10.7026,0;4.5851,-9.8366,0;4.7681,-10.5197,0;3.9025,-5.5092,0;

Duplicates CHEMBL103066

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103066.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103066.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103066.sdf

Formula	C₂₂H₂₅N₅O₃S
MW	439.53
InChIKey	JUWGNZSIICNVSX-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.38
logP	3.7989
PSA	105.12
MR	129.919
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.53539
PM7_Total_Energy_ev	-5031.90937
PM7_Electronic_Energy_ev	-42590.46783
PM7_Dipole_Debye	6.28971
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.288
PM7_LUMO_Energy_ev	-1.187
PM7_COSMO_Area_square_ang	446.18
PM7_COSMO_Volue_cubic_ang	508.03
PM7_Electron_Affinity_ev	1.187
PM7_Ionization_Energy_ev	8.288
PM7_Energy_Gap_ev	7.101
PM7_Global_Hardness_ev	3.5505
PM7_Global_Softness_ev	0.2816504717645402
PM7_Chemical_Potential_ev	-4.7375
PM7_Electronigativity_ev	4.7375
PM7_Back_Donation_Energy_ev	-0.887625
PM7_Electrophilicity_ev	3.1606683917758063
OPENEYE_Name	4-(6,7-dimethoxyquinazolin-4-yl)-~{N}-(4-methylsulfanylphenyl)piperazine-1-carboxamide
SMILES	c1cc(ccc1NC(=O)N2CCN(CC2)c3c4cc(c(cc4ncn3)OC)OC)SC
Canonical_SMILES	COc1cc2c(cc1OC)ncnc2N1CCN(CC1)C(=O)Nc1ccc(cc1)SC
InChI	1/C22H25N5O3S/c1-29-19-12-17-18(13-20(19)30-2)23-14-24-21(17)26-8-10-27(11-9-26)22(28)25-15-4-6-16(31-3)7-5-15/h4-7,12-14H,8-11H2,1-3H3,(H,25,28)/f/h25H
InChI_3D	1S/C22H25N5O3S/c1-29-19-12-17-18(13-20(19)30-2)23-14-24-21(17)26-8-10-27(11-9-26)22(28)25-15-4-6-16(31-3)7-5-15/h4-7,12-14H,8-11H2,1-3H3,(H,25,28)
AuxInfo	1/1/N:20,21,22,1,2,3,4,16,17,18,19,5,6,7,10,13,8,9,11,12,14,15,23,24,27,25,26,28,29,30,31/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5;d6s8;s1d2;s5;s6d11;s3d4;s8;;;;s16;s17;;;;d7s9;s7d14;s14s16s17;s15s18s19;s10s15;d15;s11s20;s12s21;s13s22;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s27;/rC:4.3368,-7.2567,0;2.6018,-7.2566,0;4.3367,-8.2619,0;2.6017,-8.2618,0;.8679,-.4977,0;.8679,1.5135,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;3.4694,-6.7592,0;;0,1.0056,0;3.4692,-8.7696,0;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;4.3351,-10.2696,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-2.2489,0;2.6035,-4.2591,0;3.4694,-5.7592,0;1.7374,-5.759,0;-.8653,-.5013,0;-.8675,1.5031,0;3.4691,-9.7696,0;4.7695,-7.0061,0;2.1692,-7.0059,0;4.7705,-8.5107,0;2.168,-8.5105,0;.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;4.0851,-10.7026,0;4.5851,-9.8366,0;4.7681,-10.5197,0;3.9025,-5.5092,0;
Duplicates	CHEMBL103066
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103066.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103066.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103066.sdf