CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187496_p0 (2529416)

Formula C₂₃H₃₀N₆O₂S

MW 454.59

InChIKey SFNRLMVUNUUQAT-XBXBPLPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.54

logP 4.48

PSA 98.84

MR 136.638

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.08319

PM7_Total_Energy_ev -5113.74529

PM7_Electronic_Energy_ev -46161.24954

PM7_Dipole_Debye 7.78816

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.589

PM7_LUMO_Energy_ev -1.03

PM7_COSMO_Area_square_ang 464.39

PM7_COSMO_Volue_cubic_ang 542.53

PM7_Electron_Affinity_ev 1.03

PM7_Ionization_Energy_ev 8.589

PM7_Energy_Gap_ev 7.559

PM7_Global_Hardness_ev 3.7795

PM7_Global_Softness_ev 0.2645852626008731

PM7_Chemical_Potential_ev -4.8095

PM7_Electronigativity_ev 4.8095

PM7_Back_Donation_Energy_ev -0.944875

PM7_Electrophilicity_ev 3.060099252546633

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

SMILES c1ccc2c(c1)c(nc(n2)Nc3ccc(cc3)S(=O)(=O)N4CCN(CC4)C)NCC(C)C

Canonical_SMILES CC(CNc1nc(Nc2ccc(cc2)S(=O)(=O)N2CCN(CC2)C)nc2c1cccc2)C

InChI 1/C23H30N6O2S/c1-17(2)16-24-22-20-6-4-5-7-21(20)26-23(27-22)25-18-8-10-19(11-9-18)32(30,31)29-14-12-28(3)13-15-29/h4-11,17H,12-16H2,1-3H3,(H2,24,25,26,27)/f/h24-25H

InChI_3D 1S/C23H30N6O2S/c1-17(2)16-24-22-20-6-4-5-7-21(20)26-23(27-22)25-18-8-10-19(11-9-18)32(30,31)29-14-12-28(3)13-15-29/h4-11,17H,12-16H2,1-3H3,(H2,24,25,26,27)

AuxInfo 1/1/N:19,20,21,1,2,3,4,5,6,7,8,15,16,17,18,22,23,11,12,9,10,13,14,29,28,24,25,26,27,30,31,32/E:(1,2)(8,9)(10,11)(12,13)(14,15)(30,31)/F:m/E:m/CRV:32.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;s9;;;;s15;s16;;;;;s19s20s22;s10d14;d13s14;s15s16s21;s17s18;s11s14;s13s22;;;s12s27d30d31;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;s28;s29;/rC:;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;6.07,1.5112,0;5.203,.0084,0;6.9407,1.0089,0;6.0736,-.4939,0;1.7371,0,0;1.7358,1.0056,0;5.2056,1.0084,0;6.9469,.0038,0;2.6038,-.4989,0;3.4735,1.0079,0;9.556,-2.5029,0;10.4229,-1.0002,0;8.6854,-2.0006,0;9.5523,-.498,0;4.8358,-1.633,0;5.2017,-2.9991,0;11.2867,-2.5,0;3.4697,-1.999,0;4.3357,-2.499,0;2.6012,1.5123,0;3.4748,.0023,0;10.4205,-2.0002,0;8.6793,-.9957,0;4.3394,1.5082,0;2.6037,-1.4989,0;8.3128,.3702,0;7.3134,-1.3621,0;7.8131,-.4959,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;6.0691,2.0112,0;4.7697,-.2411,0;7.3729,1.2603,0;6.0723,-.9939,0;9.8782,-2.8852,0;9.2351,-2.8863,0;10.5942,-.5305,0;10.9152,-1.0878,0;8.5154,-2.4708,0;8.1926,-1.9158,0;9.2323,-.1138,0;9.8743,-.1155,0;4.4028,-1.383,0;5.2688,-1.8831,0;5.0858,-1.2,0;5.4517,-2.5661,0;4.9517,-3.4321,0;5.6347,-3.2491,0;11.5365,-2.0669,0;11.0368,-2.9331,0;11.7198,-2.7498,0;3.2197,-2.432,0;3.7197,-1.566,0;4.0857,-2.932,0;4.3392,2.0082,0;2.1707,-1.7489,0;

Duplicates CHEMBL5187496_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187496_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187496_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187496_p0.sdf

Formula	C₂₃H₃₀N₆O₂S
MW	454.59
InChIKey	SFNRLMVUNUUQAT-XBXBPLPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.54
logP	4.48
PSA	98.84
MR	136.638
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.08319
PM7_Total_Energy_ev	-5113.74529
PM7_Electronic_Energy_ev	-46161.24954
PM7_Dipole_Debye	7.78816
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.589
PM7_LUMO_Energy_ev	-1.03
PM7_COSMO_Area_square_ang	464.39
PM7_COSMO_Volue_cubic_ang	542.53
PM7_Electron_Affinity_ev	1.03
PM7_Ionization_Energy_ev	8.589
PM7_Energy_Gap_ev	7.559
PM7_Global_Hardness_ev	3.7795
PM7_Global_Softness_ev	0.2645852626008731
PM7_Chemical_Potential_ev	-4.8095
PM7_Electronigativity_ev	4.8095
PM7_Back_Donation_Energy_ev	-0.944875
PM7_Electrophilicity_ev	3.060099252546633
OPENEYE_Name	~{N}4-isobutyl-~{N}2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]quinazoline-2,4-diamine
SMILES	c1ccc2c(c1)c(nc(n2)Nc3ccc(cc3)S(=O)(=O)N4CCN(CC4)C)NCC(C)C
Canonical_SMILES	CC(CNc1nc(Nc2ccc(cc2)S(=O)(=O)N2CCN(CC2)C)nc2c1cccc2)C
InChI	1/C23H30N6O2S/c1-17(2)16-24-22-20-6-4-5-7-21(20)26-23(27-22)25-18-8-10-19(11-9-18)32(30,31)29-14-12-28(3)13-15-29/h4-11,17H,12-16H2,1-3H3,(H2,24,25,26,27)/f/h24-25H
InChI_3D	1S/C23H30N6O2S/c1-17(2)16-24-22-20-6-4-5-7-21(20)26-23(27-22)25-18-8-10-19(11-9-18)32(30,31)29-14-12-28(3)13-15-29/h4-11,17H,12-16H2,1-3H3,(H2,24,25,26,27)
AuxInfo	1/1/N:19,20,21,1,2,3,4,5,6,7,8,15,16,17,18,22,23,11,12,9,10,13,14,29,28,24,25,26,27,30,31,32/E:(1,2)(8,9)(10,11)(12,13)(14,15)(30,31)/F:m/E:m/CRV:32.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;s9;;;;s15;s16;;;;;s19s20s22;s10d14;d13s14;s15s16s21;s17s18;s11s14;s13s22;;;s12s27d30d31;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;s28;s29;/rC:;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;6.07,1.5112,0;5.203,.0084,0;6.9407,1.0089,0;6.0736,-.4939,0;1.7371,0,0;1.7358,1.0056,0;5.2056,1.0084,0;6.9469,.0038,0;2.6038,-.4989,0;3.4735,1.0079,0;9.556,-2.5029,0;10.4229,-1.0002,0;8.6854,-2.0006,0;9.5523,-.498,0;4.8358,-1.633,0;5.2017,-2.9991,0;11.2867,-2.5,0;3.4697,-1.999,0;4.3357,-2.499,0;2.6012,1.5123,0;3.4748,.0023,0;10.4205,-2.0002,0;8.6793,-.9957,0;4.3394,1.5082,0;2.6037,-1.4989,0;8.3128,.3702,0;7.3134,-1.3621,0;7.8131,-.4959,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;6.0691,2.0112,0;4.7697,-.2411,0;7.3729,1.2603,0;6.0723,-.9939,0;9.8782,-2.8852,0;9.2351,-2.8863,0;10.5942,-.5305,0;10.9152,-1.0878,0;8.5154,-2.4708,0;8.1926,-1.9158,0;9.2323,-.1138,0;9.8743,-.1155,0;4.4028,-1.383,0;5.2688,-1.8831,0;5.0858,-1.2,0;5.4517,-2.5661,0;4.9517,-3.4321,0;5.6347,-3.2491,0;11.5365,-2.0669,0;11.0368,-2.9331,0;11.7198,-2.7498,0;3.2197,-2.432,0;3.7197,-1.566,0;4.0857,-2.932,0;4.3392,2.0082,0;2.1707,-1.7489,0;
Duplicates	CHEMBL5187496_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187496_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187496_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187496_p0.sdf