CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193660_p7 (2536178)

Formula C₂₃H₃₃N₇O₂S

MW 471.62

InChIKey XCRASJZICJTURZ-YQJDFLQUNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 66

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.4

logP 2.1827

PSA 104.48

MR 141.755

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 335.04085

PM7_Total_Energy_ev -5325.84693

PM7_Electronic_Energy_ev -52415.61311

PM7_Dipole_Debye 20.07496

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.614

PM7_LUMO_Energy_ev -6.024

PM7_COSMO_Area_square_ang 462

PM7_COSMO_Volue_cubic_ang 570.04

PM7_Electron_Affinity_ev 6.024

PM7_Ionization_Energy_ev 12.614

PM7_Energy_Gap_ev 6.59

PM7_Global_Hardness_ev 3.295

PM7_Global_Softness_ev 0.30349013657056145

PM7_Chemical_Potential_ev -9.319

PM7_Electronigativity_ev 9.319

PM7_Back_Donation_Energy_ev -0.82375

PM7_Electrophilicity_ev 13.1781124430956

OPENEYE_Name dimethyl-[2-[[2-[3-(4-methylpiperazin-4-ium-1-yl)sulfonylanilino]quinazolin-4-yl]amino]ethyl]ammonium

SMILES c1ccc2c(c1)c(nc(n2)Nc3cccc(c3)S(=O)(=O)N4CC[NH+](CC4)C)NCC[NH+](C)C

Canonical_SMILES C[NH+](CCNc1nc(Nc2cccc(c2)S(=O)(=O)N2CC[NH+](CC2)C)nc2c1cccc2)C

InChI 1/C23H31N7O2S/c1-28(2)12-11-24-22-20-9-4-5-10-21(20)26-23(27-22)25-18-7-6-8-19(17-18)33(31,32)30-15-13-29(3)14-16-30/h4-10,17H,11-16H2,1-3H3,(H2,24,25,26,27)/p+2/fC23H33N7O2S/h24-25,28-29H/q+2

InChI_3D 1S/C23H31N7O2S/c1-28(2)12-11-24-22-20-9-4-5-10-21(20)26-23(27-22)25-18-7-6-8-19(17-18)33(31,32)30-15-13-29(3)14-16-30/h4-10,17H,11-16H2,1-3H3,(H2,24,25,26,27)/p+2

AuxInfo 1/1/N:20,21,19,1,2,3,6,7,4,5,22,23,15,16,17,18,8,11,12,9,10,13,14,29,28,24,25,30,26,27,31,32,33/E:(1,2)(13,14)(15,16)(31,32)/F:m/E:m/CRV:33.6/rA:66nCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNN+OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d4;d5s9;s6d8;d7s8;s9;;;;s15;s16;;;;;s22;s10d14;d13s14;s15s16s19;s17s18;s11s14;s13s22;s20s21s23;;;s12s27d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s28;s29;s26;s30;/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;9.5521,3.5112,0;10.4178,2.0078,0;8.6811,3.0096,0;9.5468,1.5063,0;11.022,4.6577,0;-.4944,-2.1326,0;-.8605,-3.4986,0;1.7377,-1.9988,0;.8716,-2.4988,0;2.6012,1.5123,0;3.4748,.0023,0;10.4247,3.0128,0;8.6827,2.0097,0;4.3394,1.5082,0;2.6037,-1.4989,0;.0055,-2.9987,0;7.3171,2.3772,0;8.3151,.644,0;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;9.2304,3.894,0;9.8724,3.8951,0;10.9106,2.0922,0;10.5873,1.5375,0;8.1887,2.9225,0;8.5102,3.4795,0;9.8674,1.1226,0;9.2242,1.1242,0;10.552,4.8283,0;11.492,4.4871,0;11.1926,5.1277,0;-.0614,-1.8827,0;-.7444,-1.6996,0;-.9274,-2.3826,0;-1.1105,-3.0656,0;-.6106,-3.9317,0;-1.2936,-3.7486,0;1.9876,-2.4319,0;1.4877,-1.5658,0;.6216,-2.0657,0;1.1216,-2.9318,0;4.3392,2.0082,0;3.0367,-1.7489,0;10.9169,2.9244,0;.2555,-3.4317,0;

Duplicates CHEMBL5193660_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193660_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193660_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193660_p7.sdf

Formula	C₂₃H₃₃N₇O₂S
MW	471.62
InChIKey	XCRASJZICJTURZ-YQJDFLQUNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	66
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.4
logP	2.1827
PSA	104.48
MR	141.755
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	335.04085
PM7_Total_Energy_ev	-5325.84693
PM7_Electronic_Energy_ev	-52415.61311
PM7_Dipole_Debye	20.07496
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.614
PM7_LUMO_Energy_ev	-6.024
PM7_COSMO_Area_square_ang	462
PM7_COSMO_Volue_cubic_ang	570.04
PM7_Electron_Affinity_ev	6.024
PM7_Ionization_Energy_ev	12.614
PM7_Energy_Gap_ev	6.59
PM7_Global_Hardness_ev	3.295
PM7_Global_Softness_ev	0.30349013657056145
PM7_Chemical_Potential_ev	-9.319
PM7_Electronigativity_ev	9.319
PM7_Back_Donation_Energy_ev	-0.82375
PM7_Electrophilicity_ev	13.1781124430956
OPENEYE_Name	dimethyl-[2-[[2-[3-(4-methylpiperazin-4-ium-1-yl)sulfonylanilino]quinazolin-4-yl]amino]ethyl]ammonium
SMILES	c1ccc2c(c1)c(nc(n2)Nc3cccc(c3)S(=O)(=O)N4CC[NH+](CC4)C)NCC[NH+](C)C
Canonical_SMILES	C[NH+](CCNc1nc(Nc2cccc(c2)S(=O)(=O)N2CC[NH+](CC2)C)nc2c1cccc2)C
InChI	1/C23H31N7O2S/c1-28(2)12-11-24-22-20-9-4-5-10-21(20)26-23(27-22)25-18-7-6-8-19(17-18)33(31,32)30-15-13-29(3)14-16-30/h4-10,17H,11-16H2,1-3H3,(H2,24,25,26,27)/p+2/fC23H33N7O2S/h24-25,28-29H/q+2
InChI_3D	1S/C23H31N7O2S/c1-28(2)12-11-24-22-20-9-4-5-10-21(20)26-23(27-22)25-18-7-6-8-19(17-18)33(31,32)30-15-13-29(3)14-16-30/h4-10,17H,11-16H2,1-3H3,(H2,24,25,26,27)/p+2
AuxInfo	1/1/N:20,21,19,1,2,3,6,7,4,5,22,23,15,16,17,18,8,11,12,9,10,13,14,29,28,24,25,30,26,27,31,32,33/E:(1,2)(13,14)(15,16)(31,32)/F:m/E:m/CRV:33.6/rA:66nCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNN+OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d4;d5s9;s6d8;d7s8;s9;;;;s15;s16;;;;;s22;s10d14;d13s14;s15s16s19;s17s18;s11s14;s13s22;s20s21s23;;;s12s27d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s28;s29;s26;s30;/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;9.5521,3.5112,0;10.4178,2.0078,0;8.6811,3.0096,0;9.5468,1.5063,0;11.022,4.6577,0;-.4944,-2.1326,0;-.8605,-3.4986,0;1.7377,-1.9988,0;.8716,-2.4988,0;2.6012,1.5123,0;3.4748,.0023,0;10.4247,3.0128,0;8.6827,2.0097,0;4.3394,1.5082,0;2.6037,-1.4989,0;.0055,-2.9987,0;7.3171,2.3772,0;8.3151,.644,0;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;9.2304,3.894,0;9.8724,3.8951,0;10.9106,2.0922,0;10.5873,1.5375,0;8.1887,2.9225,0;8.5102,3.4795,0;9.8674,1.1226,0;9.2242,1.1242,0;10.552,4.8283,0;11.492,4.4871,0;11.1926,5.1277,0;-.0614,-1.8827,0;-.7444,-1.6996,0;-.9274,-2.3826,0;-1.1105,-3.0656,0;-.6106,-3.9317,0;-1.2936,-3.7486,0;1.9876,-2.4319,0;1.4877,-1.5658,0;.6216,-2.0657,0;1.1216,-2.9318,0;4.3392,2.0082,0;3.0367,-1.7489,0;10.9169,2.9244,0;.2555,-3.4317,0;
Duplicates	CHEMBL5193660_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193660_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193660_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193660_p7.sdf