CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105702_p0_t0 (5916)

Formula C₂₁H₂₂IN₅O₂S

MW 535.4

InChIKey LFOOJYAKEYURQT-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 1

XLogP3 0

XLogP 4.26

logP 3.994

PSA 101.88

MR 138.158

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 65.83592

PM7_Total_Energy_ev -4795.76736

PM7_Electronic_Energy_ev -41394.11565

PM7_Dipole_Debye 2.66537

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.741

PM7_LUMO_Energy_ev -1.181

PM7_COSMO_Area_square_ang 441.45

PM7_COSMO_Volue_cubic_ang 522.02

PM7_Electron_Affinity_ev 1.181

PM7_Ionization_Energy_ev 8.741

PM7_Energy_Gap_ev 7.56

PM7_Global_Hardness_ev 3.78

PM7_Global_Softness_ev 0.26455026455026454

PM7_Chemical_Potential_ev -4.961

PM7_Electronigativity_ev 4.961

PM7_Back_Donation_Energy_ev -0.945

PM7_Electrophilicity_ev 3.2554921957671956

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

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

Canonical_SMILES COc1cc2ncnc(c2cc1OC)N1CCN(CC1)/C(=Nc1ccc(cc1)I)/S

InChI 1/C21H22IN5O2S/c1-28-18-11-16-17(12-19(18)29-2)23-13-24-20(16)26-7-9-27(10-8-26)21(30)25-15-5-3-14(22)4-6-15/h3-6,11-13H,7-10H2,1-2H3,(H,25,30)/f/h30H

InChI_3D 1S/C21H22IN5O2S/c1-28-18-11-16-17(12-19(18)29-2)23-13-24-20(16)26-7-9-27(10-8-26)21(30)25-15-5-3-14(22)4-6-15/h3-6,11-13H,7-10H2,1-2H3,(H,25,30)

AuxInfo 1/1/N:20,21,3,4,1,2,16,17,18,19,5,6,7,13,10,8,9,11,12,14,15,30,22,23,24,25,26,27,28,29/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNNNOOSIHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5;d6s8;s1d2;s5;s6d11;s3d4;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:.8698,-7.2565,0;2.6048,-7.2566,0;.8697,-8.2617,0;2.6047,-8.2618,0;.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;1.7371,-8.7694,0;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;1.7371,-9.7694,0;.4371,-7.0058,0;3.0374,-7.006,0;.4359,-8.5104,0;3.0384,-8.5106,0;.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 CHEMBL105702_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105702_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105702_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105702_p0_t0.sdf

Formula	C₂₁H₂₂IN₅O₂S
MW	535.4
InChIKey	LFOOJYAKEYURQT-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	1
XLogP3	0
XLogP	4.26
logP	3.994
PSA	101.88
MR	138.158
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	65.83592
PM7_Total_Energy_ev	-4795.76736
PM7_Electronic_Energy_ev	-41394.11565
PM7_Dipole_Debye	2.66537
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.741
PM7_LUMO_Energy_ev	-1.181
PM7_COSMO_Area_square_ang	441.45
PM7_COSMO_Volue_cubic_ang	522.02
PM7_Electron_Affinity_ev	1.181
PM7_Ionization_Energy_ev	8.741
PM7_Energy_Gap_ev	7.56
PM7_Global_Hardness_ev	3.78
PM7_Global_Softness_ev	0.26455026455026454
PM7_Chemical_Potential_ev	-4.961
PM7_Electronigativity_ev	4.961
PM7_Back_Donation_Energy_ev	-0.945
PM7_Electrophilicity_ev	3.2554921957671956
OPENEYE_Name	(1~{E})-4-(6,7-dimethoxyquinazolin-4-yl)-~{N}-(4-iodophenyl)piperazine-1-carboximidothioic acid
SMILES	c1cc(ccc1N=C(N2CCN(CC2)c3c4cc(c(cc4ncn3)OC)OC)S)I
Canonical_SMILES	COc1cc2ncnc(c2cc1OC)N1CCN(CC1)/C(=Nc1ccc(cc1)I)/S
InChI	1/C21H22IN5O2S/c1-28-18-11-16-17(12-19(18)29-2)23-13-24-20(16)26-7-9-27(10-8-26)21(30)25-15-5-3-14(22)4-6-15/h3-6,11-13H,7-10H2,1-2H3,(H,25,30)/f/h30H
InChI_3D	1S/C21H22IN5O2S/c1-28-18-11-16-17(12-19(18)29-2)23-13-24-20(16)26-7-9-27(10-8-26)21(30)25-15-5-3-14(22)4-6-15/h3-6,11-13H,7-10H2,1-2H3,(H,25,30)
AuxInfo	1/1/N:20,21,3,4,1,2,16,17,18,19,5,6,7,13,10,8,9,11,12,14,15,30,22,23,24,25,26,27,28,29/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNNNOOSIHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5;d6s8;s1d2;s5;s6d11;s3d4;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:.8698,-7.2565,0;2.6048,-7.2566,0;.8697,-8.2617,0;2.6047,-8.2618,0;.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;1.7371,-8.7694,0;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;1.7371,-9.7694,0;.4371,-7.0058,0;3.0374,-7.006,0;.4359,-8.5104,0;3.0384,-8.5106,0;.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	CHEMBL105702_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105702_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105702_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105702_p0_t0.sdf