CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186856_p7 (2528730)

Formula C₂₆H₂₉N₆O₂S

MW 489.61

InChIKey YLWSTYBGZORTIM-QUVLWORONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.09

logP 5.2384

PSA 100.04

MR 147.667

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 187.88141

PM7_Total_Energy_ev -5461.65005

PM7_Electronic_Energy_ev -54535.6484

PM7_Dipole_Debye 17.83427

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.562

PM7_LUMO_Energy_ev -3.926

PM7_COSMO_Area_square_ang 447.49

PM7_COSMO_Volue_cubic_ang 575.46

PM7_Electron_Affinity_ev 3.926

PM7_Ionization_Energy_ev 10.562

PM7_Energy_Gap_ev 6.636

PM7_Global_Hardness_ev 3.318

PM7_Global_Softness_ev 0.3013863773357444

PM7_Chemical_Potential_ev -7.244

PM7_Electronigativity_ev 7.244

PM7_Back_Donation_Energy_ev -0.8295

PM7_Electrophilicity_ev 7.907705846895721

OPENEYE_Name ~{N}4-benzyl-~{N}2-[3-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]quinazoline-2,4-diamine

SMILES c1ccc(cc1)CNc2c3ccccc3nc(n2)Nc4cccc(c4)S(=O)(=O)N5CC[NH+](CC5)C

Canonical_SMILES C[NH+]1CCN(CC1)S(=O)(=O)c1cccc(c1)Nc1nc(NCc2ccccc2)c2c(n1)cccc2

InChI 1/C26H28N6O2S/c1-31-14-16-32(17-15-31)35(33,34)22-11-7-10-21(18-22)28-26-29-24-13-6-5-12-23(24)25(30-26)27-19-20-8-3-2-4-9-20/h2-13,18H,14-17,19H2,1H3,(H2,27,28,29,30)/p+1/fC26H29N6O2S/h27-28,31H/q+1

InChI_3D 1S/C26H28N6O2S/c1-31-14-16-32(17-15-31)35(33,34)22-11-7-10-21(18-22)28-26-29-24-13-6-5-12-23(24)25(30-26)27-19-20-8-3-2-4-9-20/h2-13,18H,14-17,19H2,1H3,(H2,27,28,29,30)/p+1

AuxInfo 1/1/N:25,1,3,4,2,5,6,8,9,11,12,7,10,21,22,23,24,13,26,15,17,18,14,16,19,20,32,31,27,28,29,30,33,34,35/E:(3,4)(8,9)(14,15)(16,17)(33,34)/F:m/E:m/CRV:35.6/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s2;s3;d4;s5;d6;s6;;d7;d8s9;d10s14;s11d13;d12s13;s14;;;;s21;s22;;s15;s16d20;d19s20;s21s22s25;s23s24;s17s20;s19s26;;;s18s30d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s31;s32;s29;/rC:6.0767,-3.5044,0;;5.212,-4.0068,0;6.0797,-2.5043,0;0,1.0056,0;6.0713,-.4951,0;.8679,-.4977,0;4.3416,-3.5042,0;5.2092,-2.0017,0;.8679,1.5135,0;5.2073,.0084,0;6.9424,.0065,0;6.0767,1.51,0;1.7371,0,0;4.3357,-2.499,0;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;3.4697,-1.999,0;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;7.3171,2.3772,0;8.3151,.644,0;7.8161,1.5106,0;6.5097,-3.7544,0;-.4326,-.2506,0;5.2127,-4.5068,0;6.5131,-2.255,0;-.4337,1.2543,0;6.07,-.9951,0;.8677,-.9977,0;3.9093,-3.7554,0;5.2107,-1.5017,0;.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;3.2197,-2.432,0;3.7197,-1.566,0;4.3392,2.0082,0;2.1707,-1.7489,0;10.9169,2.9244,0;

Duplicates CHEMBL5186856_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186856_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186856_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186856_p7.sdf

Formula	C₂₆H₂₉N₆O₂S
MW	489.61
InChIKey	YLWSTYBGZORTIM-QUVLWORONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.09
logP	5.2384
PSA	100.04
MR	147.667
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	187.88141
PM7_Total_Energy_ev	-5461.65005
PM7_Electronic_Energy_ev	-54535.6484
PM7_Dipole_Debye	17.83427
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.562
PM7_LUMO_Energy_ev	-3.926
PM7_COSMO_Area_square_ang	447.49
PM7_COSMO_Volue_cubic_ang	575.46
PM7_Electron_Affinity_ev	3.926
PM7_Ionization_Energy_ev	10.562
PM7_Energy_Gap_ev	6.636
PM7_Global_Hardness_ev	3.318
PM7_Global_Softness_ev	0.3013863773357444
PM7_Chemical_Potential_ev	-7.244
PM7_Electronigativity_ev	7.244
PM7_Back_Donation_Energy_ev	-0.8295
PM7_Electrophilicity_ev	7.907705846895721
OPENEYE_Name	~{N}4-benzyl-~{N}2-[3-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]quinazoline-2,4-diamine
SMILES	c1ccc(cc1)CNc2c3ccccc3nc(n2)Nc4cccc(c4)S(=O)(=O)N5CC[NH+](CC5)C
Canonical_SMILES	C[NH+]1CCN(CC1)S(=O)(=O)c1cccc(c1)Nc1nc(NCc2ccccc2)c2c(n1)cccc2
InChI	1/C26H28N6O2S/c1-31-14-16-32(17-15-31)35(33,34)22-11-7-10-21(18-22)28-26-29-24-13-6-5-12-23(24)25(30-26)27-19-20-8-3-2-4-9-20/h2-13,18H,14-17,19H2,1H3,(H2,27,28,29,30)/p+1/fC26H29N6O2S/h27-28,31H/q+1
InChI_3D	1S/C26H28N6O2S/c1-31-14-16-32(17-15-31)35(33,34)22-11-7-10-21(18-22)28-26-29-24-13-6-5-12-23(24)25(30-26)27-19-20-8-3-2-4-9-20/h2-13,18H,14-17,19H2,1H3,(H2,27,28,29,30)/p+1
AuxInfo	1/1/N:25,1,3,4,2,5,6,8,9,11,12,7,10,21,22,23,24,13,26,15,17,18,14,16,19,20,32,31,27,28,29,30,33,34,35/E:(3,4)(8,9)(14,15)(16,17)(33,34)/F:m/E:m/CRV:35.6/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s2;s3;d4;s5;d6;s6;;d7;d8s9;d10s14;s11d13;d12s13;s14;;;;s21;s22;;s15;s16d20;d19s20;s21s22s25;s23s24;s17s20;s19s26;;;s18s30d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s31;s32;s29;/rC:6.0767,-3.5044,0;;5.212,-4.0068,0;6.0797,-2.5043,0;0,1.0056,0;6.0713,-.4951,0;.8679,-.4977,0;4.3416,-3.5042,0;5.2092,-2.0017,0;.8679,1.5135,0;5.2073,.0084,0;6.9424,.0065,0;6.0767,1.51,0;1.7371,0,0;4.3357,-2.499,0;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;3.4697,-1.999,0;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;7.3171,2.3772,0;8.3151,.644,0;7.8161,1.5106,0;6.5097,-3.7544,0;-.4326,-.2506,0;5.2127,-4.5068,0;6.5131,-2.255,0;-.4337,1.2543,0;6.07,-.9951,0;.8677,-.9977,0;3.9093,-3.7554,0;5.2107,-1.5017,0;.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;3.2197,-2.432,0;3.7197,-1.566,0;4.3392,2.0082,0;2.1707,-1.7489,0;10.9169,2.9244,0;
Duplicates	CHEMBL5186856_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186856_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186856_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186856_p7.sdf