CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190517 (2532749)

Formula C₂₄H₃₅N₇O₂S

MW 485.65

InChIKey KGTQKLNGKSIFIW-KZBXRIFFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 14

Unbranched_Chain 8

Chiral_Centers 3

ONatoms 9

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.28

logP 4.729

PSA 159.36

MR 145.74

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.55753

PM7_Total_Energy_ev -5492.57381

PM7_Electronic_Energy_ev -57404.70224

PM7_Dipole_Debye 11.03673

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.086

PM7_LUMO_Energy_ev -0.247

PM7_COSMO_Area_square_ang 432.71

PM7_COSMO_Volue_cubic_ang 593.15

PM7_Electron_Affinity_ev 0.247

PM7_Ionization_Energy_ev 8.086

PM7_Energy_Gap_ev 7.839

PM7_Global_Hardness_ev 3.9195

PM7_Global_Softness_ev 0.25513458349279244

PM7_Chemical_Potential_ev -4.1665

PM7_Electronigativity_ev 4.1665

PM7_Back_Donation_Energy_ev -0.979875

PM7_Electrophilicity_ev 2.214532752902156

OPENEYE_Name 5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxo-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-[6-[(2-aminoquinazolin-4-yl)amino]hexyl]pentanamide

SMILES c1ccc2c(c1)c(nc(n2)N)NCCCCCCNC(=O)CCCCC3C4C(CS3)NC(=O)N4

Canonical_SMILES O=C(CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2)NCCCCCCNc1nc(N)nc2c1cccc2

InChI 1/C24H35N7O2S/c25-23-28-17-10-4-3-9-16(17)22(31-23)27-14-8-2-1-7-13-26-20(32)12-6-5-11-19-21-18(15-34-19)29-24(33)30-21/h3-4,9-10,18-19,21H,1-2,5-8,11-15H2,(H,26,32)(H2,29,30,33)(H3,25,27,28,31)/f/h26-27,29-30H,25H2

InChI_3D 1S/C24H35N7O2S/c25-23-28-17-10-4-3-9-16(17)22(31-23)27-14-8-2-1-7-13-26-20(32)12-6-5-11-19-21-18(15-34-19)29-24(33)30-21/h3-4,9-10,18-19,21H,1-2,5-8,11-15H2,(H,26,32)(H2,29,30,33)(H3,25,27,28,31)/t18-,19-,21-/m0/s1

AuxInfo 1/1/N:20,19,1,2,18,17,22,21,3,4,16,15,24,23,11,5,6,12,14,10,13,7,8,9,29,31,30,25,27,28,26,33,32,34/F:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;;;s11;s12;s13;s10;s14;s15;s16s17;;s19;s19;s20;s21;s22;s6d8;d7s8;s9s12;s9s13;s8;s7s23;s10s24;d9;d10;s11s14;s1;s2;s3;s4;s11;s11;s12;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s27;s28;s29;s29;s30;s31;/rC:;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;17.0066,-8.1849,0;9.5317,-4.4994,0;14.5111,-9.0016,0;15.4678,-8.6855,0;15.4673,-7.6855,0;14.5111,-7.3748,0;10.3977,-4.9995,0;12.9957,-6.4997,0;11.2637,-5.4996,0;12.1297,-5.9996,0;5.2017,-2.9991,0;6.0677,-3.4992,0;4.3357,-2.499,0;6.9337,-3.9992,0;3.4697,-1.999,0;7.7997,-4.4993,0;2.6012,1.5123,0;3.4748,.0023,0;16.419,-8.9942,0;16.4183,-7.3761,0;4.3394,1.5082,0;2.6037,-1.4989,0;8.6656,-4.9994,0;18.0066,-8.1844,0;9.5318,-3.4994,0;13.9199,-8.1883,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;14.716,-9.4577,0;14.0785,-9.2524,0;15.4691,-9.1855,0;15.4672,-7.1855,0;14.7145,-6.918,0;10.6477,-4.5665,0;10.1477,-5.4325,0;12.7456,-6.9327,0;13.2457,-6.0667,0;11.5137,-5.0666,0;11.0136,-5.9326,0;11.8796,-6.4326,0;12.3797,-5.5666,0;4.9517,-3.4321,0;5.4517,-2.5661,0;6.3177,-3.0662,0;5.8176,-3.9322,0;4.0857,-2.932,0;4.5857,-2.066,0;7.1837,-3.5662,0;6.6836,-4.4322,0;3.2197,-2.432,0;3.7197,-1.566,0;8.0497,-4.0663,0;7.5496,-4.9323,0;16.5737,-9.4696,0;16.5725,-6.9005,0;4.7725,1.2583,0;4.3392,2.0082,0;2.1707,-1.7489,0;8.6656,-5.4994,0;

Duplicates CHEMBL5190517

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190517.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190517.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190517.sdf

Formula	C₂₄H₃₅N₇O₂S
MW	485.65
InChIKey	KGTQKLNGKSIFIW-KZBXRIFFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	14
Unbranched_Chain	8
Chiral_Centers	3
ONatoms	9
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.28
logP	4.729
PSA	159.36
MR	145.74
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.55753
PM7_Total_Energy_ev	-5492.57381
PM7_Electronic_Energy_ev	-57404.70224
PM7_Dipole_Debye	11.03673
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.086
PM7_LUMO_Energy_ev	-0.247
PM7_COSMO_Area_square_ang	432.71
PM7_COSMO_Volue_cubic_ang	593.15
PM7_Electron_Affinity_ev	0.247
PM7_Ionization_Energy_ev	8.086
PM7_Energy_Gap_ev	7.839
PM7_Global_Hardness_ev	3.9195
PM7_Global_Softness_ev	0.25513458349279244
PM7_Chemical_Potential_ev	-4.1665
PM7_Electronigativity_ev	4.1665
PM7_Back_Donation_Energy_ev	-0.979875
PM7_Electrophilicity_ev	2.214532752902156
OPENEYE_Name	5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxo-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-[6-[(2-aminoquinazolin-4-yl)amino]hexyl]pentanamide
SMILES	c1ccc2c(c1)c(nc(n2)N)NCCCCCCNC(=O)CCCCC3C4C(CS3)NC(=O)N4
Canonical_SMILES	O=C(CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2)NCCCCCCNc1nc(N)nc2c1cccc2
InChI	1/C24H35N7O2S/c25-23-28-17-10-4-3-9-16(17)22(31-23)27-14-8-2-1-7-13-26-20(32)12-6-5-11-19-21-18(15-34-19)29-24(33)30-21/h3-4,9-10,18-19,21H,1-2,5-8,11-15H2,(H,26,32)(H2,29,30,33)(H3,25,27,28,31)/f/h26-27,29-30H,25H2
InChI_3D	1S/C24H35N7O2S/c25-23-28-17-10-4-3-9-16(17)22(31-23)27-14-8-2-1-7-13-26-20(32)12-6-5-11-19-21-18(15-34-19)29-24(33)30-21/h3-4,9-10,18-19,21H,1-2,5-8,11-15H2,(H,26,32)(H2,29,30,33)(H3,25,27,28,31)/t18-,19-,21-/m0/s1
AuxInfo	1/1/N:20,19,1,2,18,17,22,21,3,4,16,15,24,23,11,5,6,12,14,10,13,7,8,9,29,31,30,25,27,28,26,33,32,34/F:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;;;s11;s12;s13;s10;s14;s15;s16s17;;s19;s19;s20;s21;s22;s6d8;d7s8;s9s12;s9s13;s8;s7s23;s10s24;d9;d10;s11s14;s1;s2;s3;s4;s11;s11;s12;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s27;s28;s29;s29;s30;s31;/rC:;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;17.0066,-8.1849,0;9.5317,-4.4994,0;14.5111,-9.0016,0;15.4678,-8.6855,0;15.4673,-7.6855,0;14.5111,-7.3748,0;10.3977,-4.9995,0;12.9957,-6.4997,0;11.2637,-5.4996,0;12.1297,-5.9996,0;5.2017,-2.9991,0;6.0677,-3.4992,0;4.3357,-2.499,0;6.9337,-3.9992,0;3.4697,-1.999,0;7.7997,-4.4993,0;2.6012,1.5123,0;3.4748,.0023,0;16.419,-8.9942,0;16.4183,-7.3761,0;4.3394,1.5082,0;2.6037,-1.4989,0;8.6656,-4.9994,0;18.0066,-8.1844,0;9.5318,-3.4994,0;13.9199,-8.1883,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;14.716,-9.4577,0;14.0785,-9.2524,0;15.4691,-9.1855,0;15.4672,-7.1855,0;14.7145,-6.918,0;10.6477,-4.5665,0;10.1477,-5.4325,0;12.7456,-6.9327,0;13.2457,-6.0667,0;11.5137,-5.0666,0;11.0136,-5.9326,0;11.8796,-6.4326,0;12.3797,-5.5666,0;4.9517,-3.4321,0;5.4517,-2.5661,0;6.3177,-3.0662,0;5.8176,-3.9322,0;4.0857,-2.932,0;4.5857,-2.066,0;7.1837,-3.5662,0;6.6836,-4.4322,0;3.2197,-2.432,0;3.7197,-1.566,0;8.0497,-4.0663,0;7.5496,-4.9323,0;16.5737,-9.4696,0;16.5725,-6.9005,0;4.7725,1.2583,0;4.3392,2.0082,0;2.1707,-1.7489,0;8.6656,-5.4994,0;
Duplicates	CHEMBL5190517
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190517.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190517.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190517.sdf