CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188731_p7 (2530730)

Formula C₂₈H₃₃N₆O₄S

MW 549.67

InChIKey YTZKZGKJXYVAGN-TWTJDGOKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 9

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 3.3

logP 6.1937

PSA 141.28

MR 156.548

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 90.50223

PM7_Total_Energy_ev -6352.36064

PM7_Electronic_Energy_ev -64518.42804

PM7_Dipole_Debye 12.16932

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.396

PM7_LUMO_Energy_ev -3.369

PM7_COSMO_Area_square_ang 514.2

PM7_COSMO_Volue_cubic_ang 639.94

PM7_Electron_Affinity_ev 3.369

PM7_Ionization_Energy_ev 10.396

PM7_Energy_Gap_ev 7.027

PM7_Global_Hardness_ev 3.5135

PM7_Global_Softness_ev 0.2846164792941511

PM7_Chemical_Potential_ev -6.8825

PM7_Electronigativity_ev 6.8825

PM7_Back_Donation_Energy_ev -0.878375

PM7_Electrophilicity_ev 6.740971431620891

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

SMILES c1ccc(cc1)C[NH+]2CCC(CC2)Nc3c4cc(c(cc4nc(n3)Nc5cccc(c5)S(=O)(=O)N)OC)OC

Canonical_SMILES COc1cc2c(N[C@@H]3CC[N@H+](CC3)Cc3ccccc3)nc(nc2cc1OC)Nc1cccc(c1)S(=O)(=O)N

InChI 1/C28H32N6O4S/c1-37-25-16-23-24(17-26(25)38-2)32-28(31-21-9-6-10-22(15-21)39(29,35)36)33-27(23)30-20-11-13-34(14-12-20)18-19-7-4-3-5-8-19/h3-10,15-17,20H,11-14,18H2,1-2H3,(H2,29,35,36)(H2,30,31,32,33)/p+1/fC28H33N6O4S/h30-31,34H,29H2/q+1

InChI_3D 1S/C28H32N6O4S/c1-37-25-16-23-24(17-26(25)38-2)32-28(31-21-9-6-10-22(15-21)39(29,35)36)33-27(23)30-20-11-13-34(14-12-20)18-19-7-4-3-5-8-19/h3-10,15-17,20H,11-14,18H2,1-2H3,(H2,29,35,36)(H2,30,31,32,33)/p+1

AuxInfo 1/1/N:26,27,1,2,3,4,5,6,7,8,21,22,23,24,11,9,10,28,13,25,15,18,12,14,16,17,19,20,32,34,33,29,30,31,35,36,37,38,39/E:(4,5)(7,8)(11,12)(13,14)(35,36)/F:m/E:m/CRV:39.6/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;;;d9;d5s6;d10s12;s7d11;s9;s10d16;d8s11;s12;;;;s21;s22;s21s22;;;s13;s14d20;d19s20;s23s24s28;;s15s20;s19s25;;;s16s26;s17s27;s18s32d35d36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s32;s32;s33;s34;s31;/rC:8.9379,-6.631,0;8.0747,-7.136,0;8.9379,-5.6309,0;6.0713,-.4951,0;7.2028,-6.6359,0;8.066,-5.1308,0;5.2073,.0084,0;6.9424,.0065,0;.8679,-.4977,0;.8679,1.5135,0;6.0767,1.5101,0;1.7371,0,0;7.194,-5.6307,0;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;-.8638,-1.5013,0;-.8704,2.5031,0;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;9.3716,-6.8797,0;8.0769,-7.636,0;9.3706,-5.3803,0;6.07,-.9951,0;6.7712,-6.8884,0;8.066,-4.6308,0;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;-.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;6.0778,-5.5669,0;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 CHEMBL5188731_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188731_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188731_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188731_p7.sdf

Formula	C₂₈H₃₃N₆O₄S
MW	549.67
InChIKey	YTZKZGKJXYVAGN-TWTJDGOKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	9
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	3.3
logP	6.1937
PSA	141.28
MR	156.548
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	90.50223
PM7_Total_Energy_ev	-6352.36064
PM7_Electronic_Energy_ev	-64518.42804
PM7_Dipole_Debye	12.16932
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.396
PM7_LUMO_Energy_ev	-3.369
PM7_COSMO_Area_square_ang	514.2
PM7_COSMO_Volue_cubic_ang	639.94
PM7_Electron_Affinity_ev	3.369
PM7_Ionization_Energy_ev	10.396
PM7_Energy_Gap_ev	7.027
PM7_Global_Hardness_ev	3.5135
PM7_Global_Softness_ev	0.2846164792941511
PM7_Chemical_Potential_ev	-6.8825
PM7_Electronigativity_ev	6.8825
PM7_Back_Donation_Energy_ev	-0.878375
PM7_Electrophilicity_ev	6.740971431620891
OPENEYE_Name	3-[[4-[(1-benzylpiperidin-1-ium-4-yl)amino]-6,7-dimethoxy-quinazolin-2-yl]amino]benzenesulfonamide
SMILES	c1ccc(cc1)C[NH+]2CCC(CC2)Nc3c4cc(c(cc4nc(n3)Nc5cccc(c5)S(=O)(=O)N)OC)OC
Canonical_SMILES	COc1cc2c(N[C@@H]3CC[N@H+](CC3)Cc3ccccc3)nc(nc2cc1OC)Nc1cccc(c1)S(=O)(=O)N
InChI	1/C28H32N6O4S/c1-37-25-16-23-24(17-26(25)38-2)32-28(31-21-9-6-10-22(15-21)39(29,35)36)33-27(23)30-20-11-13-34(14-12-20)18-19-7-4-3-5-8-19/h3-10,15-17,20H,11-14,18H2,1-2H3,(H2,29,35,36)(H2,30,31,32,33)/p+1/fC28H33N6O4S/h30-31,34H,29H2/q+1
InChI_3D	1S/C28H32N6O4S/c1-37-25-16-23-24(17-26(25)38-2)32-28(31-21-9-6-10-22(15-21)39(29,35)36)33-27(23)30-20-11-13-34(14-12-20)18-19-7-4-3-5-8-19/h3-10,15-17,20H,11-14,18H2,1-2H3,(H2,29,35,36)(H2,30,31,32,33)/p+1
AuxInfo	1/1/N:26,27,1,2,3,4,5,6,7,8,21,22,23,24,11,9,10,28,13,25,15,18,12,14,16,17,19,20,32,34,33,29,30,31,35,36,37,38,39/E:(4,5)(7,8)(11,12)(13,14)(35,36)/F:m/E:m/CRV:39.6/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;;;d9;d5s6;d10s12;s7d11;s9;s10d16;d8s11;s12;;;;s21;s22;s21s22;;;s13;s14d20;d19s20;s23s24s28;;s15s20;s19s25;;;s16s26;s17s27;s18s32d35d36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s32;s32;s33;s34;s31;/rC:8.9379,-6.631,0;8.0747,-7.136,0;8.9379,-5.6309,0;6.0713,-.4951,0;7.2028,-6.6359,0;8.066,-5.1308,0;5.2073,.0084,0;6.9424,.0065,0;.8679,-.4977,0;.8679,1.5135,0;6.0767,1.5101,0;1.7371,0,0;7.194,-5.6307,0;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;-.8638,-1.5013,0;-.8704,2.5031,0;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;9.3716,-6.8797,0;8.0769,-7.636,0;9.3706,-5.3803,0;6.07,-.9951,0;6.7712,-6.8884,0;8.066,-4.6308,0;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;-.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;6.0778,-5.5669,0;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	CHEMBL5188731_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188731_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188731_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188731_p7.sdf