CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196307_p0 (2539072)

Formula C₁₈H₂₂N₆O₂S

MW 386.47

InChIKey FDUVMKSGUXKXMK-BUDVQIAPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.12

logP 3.9214

PSA 121.62

MR 106.699

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.41314

PM7_Total_Energy_ev -4391.51166

PM7_Electronic_Energy_ev -36816.91557

PM7_Dipole_Debye 5.73271

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.523

PM7_LUMO_Energy_ev -1.023

PM7_COSMO_Area_square_ang 370.7

PM7_COSMO_Volue_cubic_ang 444

PM7_Electron_Affinity_ev 1.023

PM7_Ionization_Energy_ev 8.523

PM7_Energy_Gap_ev 7.5

PM7_Global_Hardness_ev 3.75

PM7_Global_Softness_ev 0.26666666666666666

PM7_Chemical_Potential_ev -4.773

PM7_Electronigativity_ev 4.773

PM7_Back_Donation_Energy_ev -0.9375

PM7_Electrophilicity_ev 3.0375372

OPENEYE_Name 3-[[4-[2-(dimethylamino)ethylamino]quinazolin-2-yl]amino]benzenesulfonamide

SMILES c1ccc2c(c1)c(nc(n2)Nc3cccc(c3)S(=O)(=O)N)NCCN(C)C

Canonical_SMILES CN(CCNc1nc(Nc2cccc(c2)S(=O)(=O)N)nc2c1cccc2)C

InChI 1/C18H22N6O2S/c1-24(2)11-10-20-17-15-8-3-4-9-16(15)22-18(23-17)21-13-6-5-7-14(12-13)27(19,25)26/h3-9,12H,10-11H2,1-2H3,(H2,19,25,26)(H2,20,21,22,23)/f/h20-21H,19H2

InChI_3D 1S/C18H22N6O2S/c1-24(2)11-10-20-17-15-8-3-4-9-16(15)22-18(23-17)21-13-6-5-7-14(12-13)27(19,25)26/h3-9,12H,10-11H2,1-2H3,(H2,19,25,26)(H2,20,21,22,23)

AuxInfo 1/1/N:15,16,1,2,3,6,7,4,5,17,18,8,11,12,9,10,13,14,21,23,22,19,20,24,25,26,27/E:(1,2)(25,26)/F:m/E:m/CRV:27.6/rA:49nCCCCCCCCCCCCCCCCCCNNNNNNOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d4;d5s9;s6d8;d7s8;s9;;;;;s17;s10d14;d13s14;;s11s14;s13s17;s15s16s18;;;s12s21d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s21;s21;s22;s23;/rC:;0,1.0056,0;6.0713,-.4951,0;.8679,-.4977,0;.8679,1.5135,0;5.2073,.0084,0;6.9424,.0065,0;6.0767,1.51,0;1.7371,0,0;1.7358,1.0056,0;5.2056,1.0084,0;6.9495,1.0116,0;2.6038,-.4989,0;3.4735,1.0079,0;.0055,-3.9987,0;-.8605,-2.4986,0;1.7377,-1.9988,0;.8716,-2.4988,0;2.6012,1.5123,0;3.4748,.0023,0;8.6827,2.0097,0;4.3394,1.5082,0;2.6037,-1.4989,0;.0055,-2.9987,0;8.3151,.644,0;7.3171,2.3772,0;7.8161,1.5106,0;-.4326,-.2506,0;-.4337,1.2543,0;6.07,-.9951,0;.8677,-.9977,0;.8679,2.0135,0;4.774,-.2411,0;7.3744,-.2453,0;6.0757,2.01,0;-.4945,-3.9987,0;.5055,-3.9987,0;.0054,-4.4987,0;-.6104,-2.0656,0;-1.1105,-2.9316,0;-1.2934,-2.2486,0;1.9876,-2.4319,0;1.4877,-1.5658,0;.6216,-2.0657,0;1.1216,-2.9318,0;9.1154,1.7592,0;8.6833,2.5097,0;4.3392,2.0082,0;3.0367,-1.7489,0;

Duplicates CHEMBL5196307_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196307_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196307_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196307_p0.sdf

Formula	C₁₈H₂₂N₆O₂S
MW	386.47
InChIKey	FDUVMKSGUXKXMK-BUDVQIAPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.12
logP	3.9214
PSA	121.62
MR	106.699
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.41314
PM7_Total_Energy_ev	-4391.51166
PM7_Electronic_Energy_ev	-36816.91557
PM7_Dipole_Debye	5.73271
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.523
PM7_LUMO_Energy_ev	-1.023
PM7_COSMO_Area_square_ang	370.7
PM7_COSMO_Volue_cubic_ang	444
PM7_Electron_Affinity_ev	1.023
PM7_Ionization_Energy_ev	8.523
PM7_Energy_Gap_ev	7.5
PM7_Global_Hardness_ev	3.75
PM7_Global_Softness_ev	0.26666666666666666
PM7_Chemical_Potential_ev	-4.773
PM7_Electronigativity_ev	4.773
PM7_Back_Donation_Energy_ev	-0.9375
PM7_Electrophilicity_ev	3.0375372
OPENEYE_Name	3-[[4-[2-(dimethylamino)ethylamino]quinazolin-2-yl]amino]benzenesulfonamide
SMILES	c1ccc2c(c1)c(nc(n2)Nc3cccc(c3)S(=O)(=O)N)NCCN(C)C
Canonical_SMILES	CN(CCNc1nc(Nc2cccc(c2)S(=O)(=O)N)nc2c1cccc2)C
InChI	1/C18H22N6O2S/c1-24(2)11-10-20-17-15-8-3-4-9-16(15)22-18(23-17)21-13-6-5-7-14(12-13)27(19,25)26/h3-9,12H,10-11H2,1-2H3,(H2,19,25,26)(H2,20,21,22,23)/f/h20-21H,19H2
InChI_3D	1S/C18H22N6O2S/c1-24(2)11-10-20-17-15-8-3-4-9-16(15)22-18(23-17)21-13-6-5-7-14(12-13)27(19,25)26/h3-9,12H,10-11H2,1-2H3,(H2,19,25,26)(H2,20,21,22,23)
AuxInfo	1/1/N:15,16,1,2,3,6,7,4,5,17,18,8,11,12,9,10,13,14,21,23,22,19,20,24,25,26,27/E:(1,2)(25,26)/F:m/E:m/CRV:27.6/rA:49nCCCCCCCCCCCCCCCCCCNNNNNNOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d4;d5s9;s6d8;d7s8;s9;;;;;s17;s10d14;d13s14;;s11s14;s13s17;s15s16s18;;;s12s21d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s21;s21;s22;s23;/rC:;0,1.0056,0;6.0713,-.4951,0;.8679,-.4977,0;.8679,1.5135,0;5.2073,.0084,0;6.9424,.0065,0;6.0767,1.51,0;1.7371,0,0;1.7358,1.0056,0;5.2056,1.0084,0;6.9495,1.0116,0;2.6038,-.4989,0;3.4735,1.0079,0;.0055,-3.9987,0;-.8605,-2.4986,0;1.7377,-1.9988,0;.8716,-2.4988,0;2.6012,1.5123,0;3.4748,.0023,0;8.6827,2.0097,0;4.3394,1.5082,0;2.6037,-1.4989,0;.0055,-2.9987,0;8.3151,.644,0;7.3171,2.3772,0;7.8161,1.5106,0;-.4326,-.2506,0;-.4337,1.2543,0;6.07,-.9951,0;.8677,-.9977,0;.8679,2.0135,0;4.774,-.2411,0;7.3744,-.2453,0;6.0757,2.01,0;-.4945,-3.9987,0;.5055,-3.9987,0;.0054,-4.4987,0;-.6104,-2.0656,0;-1.1105,-2.9316,0;-1.2934,-2.2486,0;1.9876,-2.4319,0;1.4877,-1.5658,0;.6216,-2.0657,0;1.1216,-2.9318,0;9.1154,1.7592,0;8.6833,2.5097,0;4.3392,2.0082,0;3.0367,-1.7489,0;
Duplicates	CHEMBL5196307_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196307_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196307_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196307_p0.sdf