CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188731_p0 (2530729)

Formula C₂₈H₃₂N₆O₄S

MW 548.66

InChIKey YTZKZGKJXYVAGN-KUZQTNIQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.3

logP 5.9795

PSA 140.08

MR 155.585

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.67995

PM7_Total_Energy_ev -6344.45503

PM7_Electronic_Energy_ev -63588.68743

PM7_Dipole_Debye 2.22495

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.452

PM7_LUMO_Energy_ev -0.957

PM7_COSMO_Area_square_ang 516.37

PM7_COSMO_Volue_cubic_ang 640.11

PM7_Electron_Affinity_ev 0.957

PM7_Ionization_Energy_ev 8.452

PM7_Energy_Gap_ev 7.495

PM7_Global_Hardness_ev 3.7475

PM7_Global_Softness_ev 0.266844563042028

PM7_Chemical_Potential_ev -4.7045

PM7_Electronigativity_ev 4.7045

PM7_Back_Donation_Energy_ev -0.936875

PM7_Electrophilicity_ev 2.952944663108739

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

SMILES c1ccc(cc1)CN2CCC(CC2)Nc3c4cc(c(cc4nc(n3)Nc5cccc(c5)S(=O)(=O)N)OC)OC

Canonical_SMILES COc1cc2c(NC3CCN(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)/f/h30-31H,29H2

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)

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:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:6.1835,-8.0299,0;5.198,-7.86,0;6.8278,-7.2651,0;6.0713,-.4951,0;4.8534,-6.9157,0;6.4832,-6.3208,0;5.2073,.0084,0;6.9424,.0065,0;.8679,-.4977,0;.8679,1.5135,0;6.0767,1.5101,0;1.7371,0,0;5.4942,-6.1413,0;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;5.1513,-5.2019,0;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;6.3549,-8.4996,0;4.8775,-8.2437,0;7.3202,-7.3522,0;6.07,-.9951,0;4.3606,-6.8308,0;6.8054,-5.9385,0;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;4.6816,-5.3734,0;5.621,-5.0305,0;9.1154,1.7592,0;8.6833,2.5097,0;4.3392,2.0082,0;2.1707,-1.7489,0;

Duplicates CHEMBL5188731_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188731_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188731_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188731_p0.sdf

Formula	C₂₈H₃₂N₆O₄S
MW	548.66
InChIKey	YTZKZGKJXYVAGN-KUZQTNIQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.3
logP	5.9795
PSA	140.08
MR	155.585
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.67995
PM7_Total_Energy_ev	-6344.45503
PM7_Electronic_Energy_ev	-63588.68743
PM7_Dipole_Debye	2.22495
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.452
PM7_LUMO_Energy_ev	-0.957
PM7_COSMO_Area_square_ang	516.37
PM7_COSMO_Volue_cubic_ang	640.11
PM7_Electron_Affinity_ev	0.957
PM7_Ionization_Energy_ev	8.452
PM7_Energy_Gap_ev	7.495
PM7_Global_Hardness_ev	3.7475
PM7_Global_Softness_ev	0.266844563042028
PM7_Chemical_Potential_ev	-4.7045
PM7_Electronigativity_ev	4.7045
PM7_Back_Donation_Energy_ev	-0.936875
PM7_Electrophilicity_ev	2.952944663108739
OPENEYE_Name	3-[[4-[(1-benzyl-4-piperidyl)amino]-6,7-dimethoxy-quinazolin-2-yl]amino]benzenesulfonamide
SMILES	c1ccc(cc1)CN2CCC(CC2)Nc3c4cc(c(cc4nc(n3)Nc5cccc(c5)S(=O)(=O)N)OC)OC
Canonical_SMILES	COc1cc2c(NC3CCN(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)/f/h30-31H,29H2
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)
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:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:6.1835,-8.0299,0;5.198,-7.86,0;6.8278,-7.2651,0;6.0713,-.4951,0;4.8534,-6.9157,0;6.4832,-6.3208,0;5.2073,.0084,0;6.9424,.0065,0;.8679,-.4977,0;.8679,1.5135,0;6.0767,1.5101,0;1.7371,0,0;5.4942,-6.1413,0;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;5.1513,-5.2019,0;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;6.3549,-8.4996,0;4.8775,-8.2437,0;7.3202,-7.3522,0;6.07,-.9951,0;4.3606,-6.8308,0;6.8054,-5.9385,0;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;4.6816,-5.3734,0;5.621,-5.0305,0;9.1154,1.7592,0;8.6833,2.5097,0;4.3392,2.0082,0;2.1707,-1.7489,0;
Duplicates	CHEMBL5188731_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188731_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188731_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188731_p0.sdf