CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12500_p0 (10262)

Formula C₂₇H₃₆N₆O₃S

MW 524.68

InChIKey JOOXLOJCABQBSG-CYSPOYASNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 76

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.25

logP 6.3792

PSA 116.86

MR 151.664

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.46879

PM7_Total_Energy_ev -5981.37492

PM7_Electronic_Energy_ev -61070.47537

PM7_Dipole_Debye 4.54143

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.122

PM7_LUMO_Energy_ev -0.658

PM7_COSMO_Area_square_ang 510.3

PM7_COSMO_Volue_cubic_ang 645.03

PM7_Electron_Affinity_ev 0.658

PM7_Ionization_Energy_ev 8.122

PM7_Energy_Gap_ev 7.464

PM7_Global_Hardness_ev 3.732

PM7_Global_Softness_ev 0.2679528403001072

PM7_Chemical_Potential_ev -4.39

PM7_Electronigativity_ev 4.39

PM7_Back_Donation_Energy_ev -0.933

PM7_Electrophilicity_ev 2.582006966773848

OPENEYE_Name ~{N}-~{tert}-butyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide

SMILES c1cc(cc(c1)S(=O)(=O)NC(C)(C)C)Nc2c(cnc(n2)Nc3ccc(cc3)OCCN4CCCC4)C

Canonical_SMILES Cc1cnc(nc1Nc1cccc(c1)S(=O)(=O)NC(C)(C)C)Nc1ccc(cc1)OCCN1CCCC1

InChI 1/C27H36N6O3S/c1-20-19-28-26(30-21-10-12-23(13-11-21)36-17-16-33-14-5-6-15-33)31-25(20)29-22-8-7-9-24(18-22)37(34,35)32-27(2,3)4/h7-13,18-19,32H,5-6,14-17H2,1-4H3,(H2,28,29,30,31)/f/h29-30H

InChI_3D 1S/C27H36N6O3S/c1-20-19-28-26(30-21-10-12-23(13-11-21)36-17-16-33-14-5-6-15-33)31-25(20)29-22-8-7-9-24(18-22)37(34,35)32-27(2,3)4/h7-13,18-19,32H,5-6,14-17H2,1-4H3,(H2,28,29,30,31)

AuxInfo 1/1/N:21,22,23,24,17,18,1,2,7,3,4,5,6,19,20,25,26,8,9,10,11,12,13,14,15,16,27,28,31,32,29,33,30,34,35,36,37/E:(2,3,4)(5,6)(10,11)(12,13)(14,15)(34,35)/F:m/E:m/CRV:37.6/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;;d9;s3d4;s2d8;s5d6;d7s8;s10;;;s17;s17;s18;s10;;;;;s25;s22s23s24;s9d16;d15s16;s19s20s25;s12s15;s11s16;s27;;;s13s26;s14s33d34d35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s31;s32;s33;/rC:-1.5135,-4.6264,0;-.6496,-4.1226,0;4.3329,1.5001,0;3.4611,.0001,0;5.202,.995,0;4.3301,-.505,0;-2.3847,-4.1251,0;-1.5194,-2.6213,0;0,1.0051,0;;3.4668,1.0001,0;-.6481,-3.1226,0;5.205,-.0101,0;-2.3921,-3.12,0;.8674,-.4976,0;1.7348,1.0051,0;10.2598,1.3104,0;9.7629,2.18,0;9.5855,.5721,0;8.7818,1.9784,0;-.8653,-.5012,0;-4.1285,-.1225,0;-3.1271,-1.121,0;-5.1271,-1.1239,0;7.8045,.4824,0;6.937,-.0151,0;-4.1271,-1.1225,0;.8674,1.5126,0;1.7348,0,0;8.672,.9799,0;.8674,-2.2476,0;2.6023,1.5026,0;-4.1256,-2.1225,0;-3.7576,-3.488,0;-2.7601,-1.7545,0;6.0696,-.5126,0;-3.2589,-2.6212,0;-1.512,-5.1264,0;-.2162,-4.372,0;4.3336,2.0001,0;3.027,-.248,0;5.635,1.245,0;4.3272,-1.005,0;-2.8166,-4.377,0;-1.5187,-2.1213,0;-.4337,1.2538,0;10.6658,1.6022,0;10.592,.9368,0;9.6112,2.6564,0;10.2207,2.3809,0;9.9885,.2762,0;9.3342,.1398,0;8.2818,1.9812,0;8.7326,2.476,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;-4.6285,-.1232,0;-3.6285,-.1217,0;-4.1292,.3775,0;-3.1278,-.621,0;-3.1263,-1.621,0;-2.6271,-1.1203,0;-5.1263,-1.6239,0;-5.1278,-.6239,0;-5.6271,-1.1246,0;7.5558,.9161,0;8.0532,.0486,0;7.1858,-.4489,0;6.6883,.4186,0;1.3004,-2.4976,0;2.6037,2.0026,0;-4.5583,-2.3731,0;

Duplicates DB12500_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12500_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12500_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12500_p0.sdf

Formula	C₂₇H₃₆N₆O₃S
MW	524.68
InChIKey	JOOXLOJCABQBSG-CYSPOYASNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	76
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.25
logP	6.3792
PSA	116.86
MR	151.664
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.46879
PM7_Total_Energy_ev	-5981.37492
PM7_Electronic_Energy_ev	-61070.47537
PM7_Dipole_Debye	4.54143
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.122
PM7_LUMO_Energy_ev	-0.658
PM7_COSMO_Area_square_ang	510.3
PM7_COSMO_Volue_cubic_ang	645.03
PM7_Electron_Affinity_ev	0.658
PM7_Ionization_Energy_ev	8.122
PM7_Energy_Gap_ev	7.464
PM7_Global_Hardness_ev	3.732
PM7_Global_Softness_ev	0.2679528403001072
PM7_Chemical_Potential_ev	-4.39
PM7_Electronigativity_ev	4.39
PM7_Back_Donation_Energy_ev	-0.933
PM7_Electrophilicity_ev	2.582006966773848
OPENEYE_Name	~{N}-~{tert}-butyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
SMILES	c1cc(cc(c1)S(=O)(=O)NC(C)(C)C)Nc2c(cnc(n2)Nc3ccc(cc3)OCCN4CCCC4)C
Canonical_SMILES	Cc1cnc(nc1Nc1cccc(c1)S(=O)(=O)NC(C)(C)C)Nc1ccc(cc1)OCCN1CCCC1
InChI	1/C27H36N6O3S/c1-20-19-28-26(30-21-10-12-23(13-11-21)36-17-16-33-14-5-6-15-33)31-25(20)29-22-8-7-9-24(18-22)37(34,35)32-27(2,3)4/h7-13,18-19,32H,5-6,14-17H2,1-4H3,(H2,28,29,30,31)/f/h29-30H
InChI_3D	1S/C27H36N6O3S/c1-20-19-28-26(30-21-10-12-23(13-11-21)36-17-16-33-14-5-6-15-33)31-25(20)29-22-8-7-9-24(18-22)37(34,35)32-27(2,3)4/h7-13,18-19,32H,5-6,14-17H2,1-4H3,(H2,28,29,30,31)
AuxInfo	1/1/N:21,22,23,24,17,18,1,2,7,3,4,5,6,19,20,25,26,8,9,10,11,12,13,14,15,16,27,28,31,32,29,33,30,34,35,36,37/E:(2,3,4)(5,6)(10,11)(12,13)(14,15)(34,35)/F:m/E:m/CRV:37.6/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;;d9;s3d4;s2d8;s5d6;d7s8;s10;;;s17;s17;s18;s10;;;;;s25;s22s23s24;s9d16;d15s16;s19s20s25;s12s15;s11s16;s27;;;s13s26;s14s33d34d35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s31;s32;s33;/rC:-1.5135,-4.6264,0;-.6496,-4.1226,0;4.3329,1.5001,0;3.4611,.0001,0;5.202,.995,0;4.3301,-.505,0;-2.3847,-4.1251,0;-1.5194,-2.6213,0;0,1.0051,0;;3.4668,1.0001,0;-.6481,-3.1226,0;5.205,-.0101,0;-2.3921,-3.12,0;.8674,-.4976,0;1.7348,1.0051,0;10.2598,1.3104,0;9.7629,2.18,0;9.5855,.5721,0;8.7818,1.9784,0;-.8653,-.5012,0;-4.1285,-.1225,0;-3.1271,-1.121,0;-5.1271,-1.1239,0;7.8045,.4824,0;6.937,-.0151,0;-4.1271,-1.1225,0;.8674,1.5126,0;1.7348,0,0;8.672,.9799,0;.8674,-2.2476,0;2.6023,1.5026,0;-4.1256,-2.1225,0;-3.7576,-3.488,0;-2.7601,-1.7545,0;6.0696,-.5126,0;-3.2589,-2.6212,0;-1.512,-5.1264,0;-.2162,-4.372,0;4.3336,2.0001,0;3.027,-.248,0;5.635,1.245,0;4.3272,-1.005,0;-2.8166,-4.377,0;-1.5187,-2.1213,0;-.4337,1.2538,0;10.6658,1.6022,0;10.592,.9368,0;9.6112,2.6564,0;10.2207,2.3809,0;9.9885,.2762,0;9.3342,.1398,0;8.2818,1.9812,0;8.7326,2.476,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;-4.6285,-.1232,0;-3.6285,-.1217,0;-4.1292,.3775,0;-3.1278,-.621,0;-3.1263,-1.621,0;-2.6271,-1.1203,0;-5.1263,-1.6239,0;-5.1278,-.6239,0;-5.6271,-1.1246,0;7.5558,.9161,0;8.0532,.0486,0;7.1858,-.4489,0;6.6883,.4186,0;1.3004,-2.4976,0;2.6037,2.0026,0;-4.5583,-2.3731,0;
Duplicates	DB12500_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12500_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12500_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12500_p0.sdf