CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195434_p7 (2538158)

Formula C₂₄H₃₃N₆O₄S

MW 501.62

InChIKey DFZSTXDSQFCUKA-ICTFWVACNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.54

logP 5.4019

PSA 141.28

MR 141.674

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 51.77932

PM7_Total_Energy_ev -5861.74353

PM7_Electronic_Energy_ev -57275.43152

PM7_Dipole_Debye 13.02524

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.238

PM7_LUMO_Energy_ev -3.012

PM7_COSMO_Area_square_ang 474.68

PM7_COSMO_Volue_cubic_ang 583.32

PM7_Electron_Affinity_ev 3.012

PM7_Ionization_Energy_ev 10.238

PM7_Energy_Gap_ev 7.226

PM7_Global_Hardness_ev 3.613

PM7_Global_Softness_ev 0.2767783005812344

PM7_Chemical_Potential_ev -6.625

PM7_Electronigativity_ev 6.625

PM7_Back_Donation_Energy_ev -0.90325

PM7_Electrophilicity_ev 6.073986299474122

OPENEYE_Name 3-[[4-[(1-isopropylpiperidin-1-ium-4-yl)amino]-6,7-dimethoxy-quinazolin-2-yl]amino]benzenesulfonamide

SMILES c1cc(cc(c1)S(=O)(=O)N)Nc2nc3cc(c(cc3c(n2)NC4CC[NH+](CC4)C(C)C)OC)OC

Canonical_SMILES COc1cc2c(N[C@@H]3CC[N@H+](CC3)C(C)C)nc(nc2cc1OC)Nc1cccc(c1)S(=O)(=O)N

InChI 1/C24H32N6O4S/c1-15(2)30-10-8-16(9-11-30)26-23-19-13-21(33-3)22(34-4)14-20(19)28-24(29-23)27-17-6-5-7-18(12-17)35(25,31)32/h5-7,12-16H,8-11H2,1-4H3,(H2,25,31,32)(H2,26,27,28,29)/p+1/fC24H33N6O4S/h26-27,30H,25H2/q+1

InChI_3D 1S/C24H32N6O4S/c1-15(2)30-10-8-16(9-11-30)26-23-19-13-21(33-3)22(34-4)14-20(19)28-24(29-23)27-17-6-5-7-18(12-17)35(25,31)32/h5-7,12-16H,8-11H2,1-4H3,(H2,25,31,32)(H2,26,27,28,29)/p+1

AuxInfo 1/1/N:20,21,22,23,1,2,3,15,16,17,18,6,4,5,24,19,9,12,7,8,10,11,13,14,28,30,29,25,26,27,31,32,33,34,35/E:(1,2)(8,9)(10,11)(31,32)/F:m/E:m/CRV:35.6/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;d5s7;s2d6;s4;s5d10;d3s6;s7;;;;s15;s16;s15s16;;;;;s20s21;s8d14;d13s14;s17s18s24;;s9s14;s13s19;;;s10s22;s11s23;s12s28d31d32;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s28;s28;s29;s30;s27;/rC:6.0713,-.4951,0;5.2073,.0084,0;6.9424,.0065,0;.8679,-.4977,0;.8679,1.5135,0;6.0767,1.5101,0;1.7371,0,0;1.7358,1.0056,0;5.2056,1.0084,0;;0,1.0056,0;6.9495,1.0116,0;2.6038,-.4989,0;3.4735,1.0079,0;5.1047,-2.5439,0;3.4749,-3.1388,0;5.4493,-3.4882,0;3.8195,-4.0831,0;4.1192,-2.374,0;7.194,-5.6307,0;5.829,-6.0007,0;-.8638,-1.5013,0;-1.732,1.0005,0;6.3265,-5.1332,0;2.6012,1.5123,0;3.4748,.0023,0;4.8085,-4.2626,0;8.6827,2.0097,0;4.3394,1.5082,0;2.6037,-1.4989,0;8.3151,.644,0;7.3171,2.3772,0;-.8653,-.5013,0;-.8675,1.5031,0;7.8161,1.5106,0;6.07,-.9951,0;4.774,-.2411,0;7.3744,-.2453,0;.8677,-.9977,0;.8679,2.0135,0;6.0757,2.01,0;5.1033,-2.0439,0;5.5969,-2.4562,0;3.0418,-3.3888,0;3.1539,-2.7554,0;5.8816,-3.237,0;5.7726,-3.8697,0;3.818,-4.5831,0;3.327,-4.1694,0;4.2893,-1.9039,0;7.4427,-5.197,0;6.9452,-6.0645,0;7.6277,-5.8795,0;6.2627,-6.2494,0;5.3953,-5.7519,0;5.5802,-6.4344,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-1.4808,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;6.5753,-4.6995,0;9.1154,1.7592,0;8.6833,2.5097,0;4.3392,2.0082,0;2.1707,-1.7489,0;4.637,-4.7322,0;

Duplicates CHEMBL5195434_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195434_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195434_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195434_p7.sdf

Formula	C₂₄H₃₃N₆O₄S
MW	501.62
InChIKey	DFZSTXDSQFCUKA-ICTFWVACNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.54
logP	5.4019
PSA	141.28
MR	141.674
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	51.77932
PM7_Total_Energy_ev	-5861.74353
PM7_Electronic_Energy_ev	-57275.43152
PM7_Dipole_Debye	13.02524
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.238
PM7_LUMO_Energy_ev	-3.012
PM7_COSMO_Area_square_ang	474.68
PM7_COSMO_Volue_cubic_ang	583.32
PM7_Electron_Affinity_ev	3.012
PM7_Ionization_Energy_ev	10.238
PM7_Energy_Gap_ev	7.226
PM7_Global_Hardness_ev	3.613
PM7_Global_Softness_ev	0.2767783005812344
PM7_Chemical_Potential_ev	-6.625
PM7_Electronigativity_ev	6.625
PM7_Back_Donation_Energy_ev	-0.90325
PM7_Electrophilicity_ev	6.073986299474122
OPENEYE_Name	3-[[4-[(1-isopropylpiperidin-1-ium-4-yl)amino]-6,7-dimethoxy-quinazolin-2-yl]amino]benzenesulfonamide
SMILES	c1cc(cc(c1)S(=O)(=O)N)Nc2nc3cc(c(cc3c(n2)NC4CC[NH+](CC4)C(C)C)OC)OC
Canonical_SMILES	COc1cc2c(N[C@@H]3CC[N@H+](CC3)C(C)C)nc(nc2cc1OC)Nc1cccc(c1)S(=O)(=O)N
InChI	1/C24H32N6O4S/c1-15(2)30-10-8-16(9-11-30)26-23-19-13-21(33-3)22(34-4)14-20(19)28-24(29-23)27-17-6-5-7-18(12-17)35(25,31)32/h5-7,12-16H,8-11H2,1-4H3,(H2,25,31,32)(H2,26,27,28,29)/p+1/fC24H33N6O4S/h26-27,30H,25H2/q+1
InChI_3D	1S/C24H32N6O4S/c1-15(2)30-10-8-16(9-11-30)26-23-19-13-21(33-3)22(34-4)14-20(19)28-24(29-23)27-17-6-5-7-18(12-17)35(25,31)32/h5-7,12-16H,8-11H2,1-4H3,(H2,25,31,32)(H2,26,27,28,29)/p+1
AuxInfo	1/1/N:20,21,22,23,1,2,3,15,16,17,18,6,4,5,24,19,9,12,7,8,10,11,13,14,28,30,29,25,26,27,31,32,33,34,35/E:(1,2)(8,9)(10,11)(31,32)/F:m/E:m/CRV:35.6/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;d5s7;s2d6;s4;s5d10;d3s6;s7;;;;s15;s16;s15s16;;;;;s20s21;s8d14;d13s14;s17s18s24;;s9s14;s13s19;;;s10s22;s11s23;s12s28d31d32;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s28;s28;s29;s30;s27;/rC:6.0713,-.4951,0;5.2073,.0084,0;6.9424,.0065,0;.8679,-.4977,0;.8679,1.5135,0;6.0767,1.5101,0;1.7371,0,0;1.7358,1.0056,0;5.2056,1.0084,0;;0,1.0056,0;6.9495,1.0116,0;2.6038,-.4989,0;3.4735,1.0079,0;5.1047,-2.5439,0;3.4749,-3.1388,0;5.4493,-3.4882,0;3.8195,-4.0831,0;4.1192,-2.374,0;7.194,-5.6307,0;5.829,-6.0007,0;-.8638,-1.5013,0;-1.732,1.0005,0;6.3265,-5.1332,0;2.6012,1.5123,0;3.4748,.0023,0;4.8085,-4.2626,0;8.6827,2.0097,0;4.3394,1.5082,0;2.6037,-1.4989,0;8.3151,.644,0;7.3171,2.3772,0;-.8653,-.5013,0;-.8675,1.5031,0;7.8161,1.5106,0;6.07,-.9951,0;4.774,-.2411,0;7.3744,-.2453,0;.8677,-.9977,0;.8679,2.0135,0;6.0757,2.01,0;5.1033,-2.0439,0;5.5969,-2.4562,0;3.0418,-3.3888,0;3.1539,-2.7554,0;5.8816,-3.237,0;5.7726,-3.8697,0;3.818,-4.5831,0;3.327,-4.1694,0;4.2893,-1.9039,0;7.4427,-5.197,0;6.9452,-6.0645,0;7.6277,-5.8795,0;6.2627,-6.2494,0;5.3953,-5.7519,0;5.5802,-6.4344,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-1.4808,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;6.5753,-4.6995,0;9.1154,1.7592,0;8.6833,2.5097,0;4.3392,2.0082,0;2.1707,-1.7489,0;4.637,-4.7322,0;
Duplicates	CHEMBL5195434_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195434_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195434_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195434_p7.sdf