CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104922_p0_t0 (5115)

Formula C₂₂H₂₅N₅O₂S₂

MW 455.59

InChIKey HKQHVUPILPDWJA-SREBMQDQNA-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 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 3.75

logP 4.1113

PSA 127.18

MR 137.162

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 48.8838

PM7_Total_Energy_ev -4912.58307

PM7_Electronic_Energy_ev -44520.92483

PM7_Dipole_Debye 6.50432

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.295

PM7_LUMO_Energy_ev -1.19

PM7_COSMO_Area_square_ang 433.29

PM7_COSMO_Volue_cubic_ang 540.38

PM7_Electron_Affinity_ev 1.19

PM7_Ionization_Energy_ev 8.295

PM7_Energy_Gap_ev 7.105

PM7_Global_Hardness_ev 3.5525

PM7_Global_Softness_ev 0.28149190710767064

PM7_Chemical_Potential_ev -4.7425

PM7_Electronigativity_ev 4.7425

PM7_Back_Donation_Energy_ev -0.888125

PM7_Electrophilicity_ev 3.165560344827586

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

SMILES c1cc(ccc1N=C(N2CCN(CC2)c3c4cc(c(cc4ncn3)OC)OC)S)SC

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

InChI 1/C22H25N5O2S2/c1-28-19-12-17-18(13-20(19)29-2)23-14-24-21(17)26-8-10-27(11-9-26)22(30)25-15-4-6-16(31-3)7-5-15/h4-7,12-14H,8-11H2,1-3H3,(H,25,30)/f/h30H

InChI_3D 1S/C22H25N5O2S2/c1-28-19-12-17-18(13-20(19)29-2)23-14-24-21(17)26-8-10-27(11-9-26)22(30)25-15-4-6-16(31-3)7-5-15/h4-7,12-14H,8-11H2,1-3H3,(H,25,30)

AuxInfo 1/1/N:20,21,22,1,2,3,4,16,17,18,19,5,6,7,10,13,8,9,11,12,14,15,23,24,25,26,27,28,29,30,31/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOSSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5;d6s8;s1d2;s5;s6d11;s3d4;s8;;;;s16;s17;;;;d7s9;s7d14;s10w15;s14s16s17;s15s18s19;s11s20;s12s21;s15;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;s30;/rC:.8698,-6.5065,0;2.6048,-6.5066,0;.8697,-7.5117,0;2.6047,-7.5118,0;.8679,-.4977,0;.8679,1.5135,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;1.7374,-6.009,0;;0,1.0056,0;1.7372,-8.0194,0;2.6038,-.4989,0;2.6035,-4.5091,0;3.4711,-1.9966,0;1.7363,-1.9964,0;3.471,-3.0017,0;1.7362,-3.0015,0;-.8638,-1.5013,0;-.8704,2.5031,0;.8711,-9.5194,0;2.6012,1.5123,0;3.4748,.0023,0;1.7374,-5.009,0;2.6037,-1.4989,0;2.6036,-3.5091,0;-.8653,-.5013,0;-.8675,1.5031,0;3.4695,-5.0092,0;1.7371,-9.0194,0;.4372,-6.2558,0;3.0375,-6.256,0;.436,-7.7604,0;3.0385,-7.7606,0;.8677,-.9977,0;.8679,2.0135,0;3.9064,1.258,0;3.6413,-1.5264,0;3.9636,-2.083,0;1.2438,-2.0828,0;1.5662,-1.5263,0;3.9633,-2.9139,0;3.6438,-3.4709,0;1.5634,-3.4707,0;1.244,-2.9137,0;-.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;1.121,-9.9524,0;.6211,-9.0863,0;.438,-9.7693,0;3.9025,-4.7592,0;

Duplicates CHEMBL104922_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104922_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104922_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104922_p0_t0.sdf

Formula	C₂₂H₂₅N₅O₂S₂
MW	455.59
InChIKey	HKQHVUPILPDWJA-SREBMQDQNA-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	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	3.75
logP	4.1113
PSA	127.18
MR	137.162
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	48.8838
PM7_Total_Energy_ev	-4912.58307
PM7_Electronic_Energy_ev	-44520.92483
PM7_Dipole_Debye	6.50432
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.295
PM7_LUMO_Energy_ev	-1.19
PM7_COSMO_Area_square_ang	433.29
PM7_COSMO_Volue_cubic_ang	540.38
PM7_Electron_Affinity_ev	1.19
PM7_Ionization_Energy_ev	8.295
PM7_Energy_Gap_ev	7.105
PM7_Global_Hardness_ev	3.5525
PM7_Global_Softness_ev	0.28149190710767064
PM7_Chemical_Potential_ev	-4.7425
PM7_Electronigativity_ev	4.7425
PM7_Back_Donation_Energy_ev	-0.888125
PM7_Electrophilicity_ev	3.165560344827586
OPENEYE_Name	(1~{E})-4-(6,7-dimethoxyquinazolin-4-yl)-~{N}-(4-methylsulfanylphenyl)piperazine-1-carboximidothioic acid
SMILES	c1cc(ccc1N=C(N2CCN(CC2)c3c4cc(c(cc4ncn3)OC)OC)S)SC
Canonical_SMILES	COc1cc2c(cc1OC)ncnc2N1CCN(CC1)/C(=Nc1ccc(cc1)SC)/S
InChI	1/C22H25N5O2S2/c1-28-19-12-17-18(13-20(19)29-2)23-14-24-21(17)26-8-10-27(11-9-26)22(30)25-15-4-6-16(31-3)7-5-15/h4-7,12-14H,8-11H2,1-3H3,(H,25,30)/f/h30H
InChI_3D	1S/C22H25N5O2S2/c1-28-19-12-17-18(13-20(19)29-2)23-14-24-21(17)26-8-10-27(11-9-26)22(30)25-15-4-6-16(31-3)7-5-15/h4-7,12-14H,8-11H2,1-3H3,(H,25,30)
AuxInfo	1/1/N:20,21,22,1,2,3,4,16,17,18,19,5,6,7,10,13,8,9,11,12,14,15,23,24,25,26,27,28,29,30,31/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOSSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5;d6s8;s1d2;s5;s6d11;s3d4;s8;;;;s16;s17;;;;d7s9;s7d14;s10w15;s14s16s17;s15s18s19;s11s20;s12s21;s15;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;s30;/rC:.8698,-6.5065,0;2.6048,-6.5066,0;.8697,-7.5117,0;2.6047,-7.5118,0;.8679,-.4977,0;.8679,1.5135,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;1.7374,-6.009,0;;0,1.0056,0;1.7372,-8.0194,0;2.6038,-.4989,0;2.6035,-4.5091,0;3.4711,-1.9966,0;1.7363,-1.9964,0;3.471,-3.0017,0;1.7362,-3.0015,0;-.8638,-1.5013,0;-.8704,2.5031,0;.8711,-9.5194,0;2.6012,1.5123,0;3.4748,.0023,0;1.7374,-5.009,0;2.6037,-1.4989,0;2.6036,-3.5091,0;-.8653,-.5013,0;-.8675,1.5031,0;3.4695,-5.0092,0;1.7371,-9.0194,0;.4372,-6.2558,0;3.0375,-6.256,0;.436,-7.7604,0;3.0385,-7.7606,0;.8677,-.9977,0;.8679,2.0135,0;3.9064,1.258,0;3.6413,-1.5264,0;3.9636,-2.083,0;1.2438,-2.0828,0;1.5662,-1.5263,0;3.9633,-2.9139,0;3.6438,-3.4709,0;1.5634,-3.4707,0;1.244,-2.9137,0;-.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;1.121,-9.9524,0;.6211,-9.0863,0;.438,-9.7693,0;3.9025,-4.7592,0;
Duplicates	CHEMBL104922_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104922_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104922_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104922_p0_t0.sdf