CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198627_p0 (2541555)

Formula C₂₈H₃₉N₅S

MW 477.71

InChIKey QPHNIRWIUPFXPK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 78

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.05

logP 5.0811

PSA 55.78

MR 155.353

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 87.25508

PM7_Total_Energy_ev -5072.09697

PM7_Electronic_Energy_ev -49223.30516

PM7_Dipole_Debye 3.05156

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.205

PM7_LUMO_Energy_ev -0.509

PM7_COSMO_Area_square_ang 503.47

PM7_COSMO_Volue_cubic_ang 603.91

PM7_Electron_Affinity_ev 0.509

PM7_Ionization_Energy_ev 8.205

PM7_Energy_Gap_ev 7.696

PM7_Global_Hardness_ev 3.848

PM7_Global_Softness_ev 0.2598752598752599

PM7_Chemical_Potential_ev -4.357

PM7_Electronigativity_ev 4.357

PM7_Back_Donation_Energy_ev -0.962

PM7_Electrophilicity_ev 2.466664371101871

OPENEYE_Name 2-[1-[2-(4-methylpiperazin-1-yl)ethyl]indol-5-yl]-5-(1-pyrrolidin-1-ylcyclohexyl)thiazole

SMILES c1cc2c(ccn2CCN3CCN(CC3)C)cc1c4ncc(s4)C5(CCCCC5)N6CCCC6

Canonical_SMILES CN1CCN(CC1)CCn1ccc2c1ccc(c2)c1ncc(s1)C1(CCCCC1)N1CCCC1

InChI 1/C28H39N5S/c1-30-15-17-31(18-16-30)19-20-32-14-9-23-21-24(7-8-25(23)32)27-29-22-26(34-27)28(10-3-2-4-11-28)33-12-5-6-13-33/h7-9,14,21-22H,2-6,10-13,15-20H2,1H3

InChI_3D 1S/C28H39N5S/c1-30-15-17-31(18-16-30)19-20-32-14-9-23-21-24(7-8-25(23)32)27-29-22-26(34-27)28(10-3-2-4-11-28)33-12-5-6-13-33/h7-9,14,21-22H,2-6,10-13,15-20H2,1H3

AuxInfo 1/0/N:26,12,13,14,15,16,1,2,3,17,18,19,20,6,21,22,23,24,28,27,4,5,7,8,9,10,11,25,29,32,33,30,31,34/E:(3,4)(5,6)(10,11)(12,13)(15,16)(17,18)/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s3s4;s1d4;s2d7;d5;s8;;s12;s12;;s15;s13;s14;s15;s16;;;s21;s22;s10s17s18;;;s27;s5d11;s6s9s27;s19s20s25;s21s22s26;s23s24s28;s10s11;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;s26;s26;s27;s27;s28;s28;/rC:0,1.0058,0;.868,1.5138,0;2.6938,-.3125,0;.868,-.4978,0;-1.9485,-1.7084,0;3.2858,.5023,0;1.736,-.0012,0;;1.736,1.0058,0;-2.4486,-.8424,0;-.8653,-.5013,0;-5.8505,-1.7977,0;-4.9507,-2.2341,0;-5.9282,-.8007,0;-3.7893,2.641,0;-2.8243,2.3732,0;-4.1202,-1.6677,0;-5.0978,-.2343,0;-4.3391,1.8058,0;-2.7783,1.3727,0;4.9132,5.3406,0;3.2633,5.8767,0;4.6026,4.3847,0;2.9527,4.9208,0;-4.1896,-.665,0;4.551,7.033,0;3.0028,2.268,0;3.3118,3.219,0;-.9695,-1.4974,0;2.6938,1.3169,0;-3.7191,1.0206,0;4.242,6.0819,0;3.6208,4.1701,0;-1.7839,-.0949,0;-.4337,1.2545,0;.868,2.0138,0;2.8483,-.788,0;.8677,-.9978,0;-2.1512,-2.1654,0;3.7858,.5023,0;-6.348,-1.7484,0;-5.9863,-2.2789,0;-5.2433,-2.6395,0;-4.6018,-2.5923,0;-6.1344,-.3452,0;-6.4125,-.9251,0;-3.6064,3.1063,0;-4.2332,2.8711,0;-2.3251,2.3435,0;-2.7421,2.8664,0;-3.9154,-2.1238,0;-3.6352,-1.5462,0;-4.8076,.1728,0;-5.4476,.1229,0;-4.7251,2.1236,0;-4.6963,1.4558,0;-2.6526,.8888,0;-2.2839,1.4474,0;5.2203,5.7352,0;5.3549,5.1063,0;2.7682,5.9467,0;3.2467,6.3764,0;5.0979,4.3161,0;4.622,3.8851,0;2.6433,4.528,0;2.5117,5.1564,0;4.0755,7.1875,0;5.0265,6.8785,0;4.7055,7.5085,0;3.4783,2.1135,0;2.5273,2.4225,0;2.8363,3.3735,0;3.7873,3.0645,0;

Duplicates CHEMBL5198627_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198627_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198627_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198627_p0.sdf

Formula	C₂₈H₃₉N₅S
MW	477.71
InChIKey	QPHNIRWIUPFXPK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	78
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.05
logP	5.0811
PSA	55.78
MR	155.353
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	87.25508
PM7_Total_Energy_ev	-5072.09697
PM7_Electronic_Energy_ev	-49223.30516
PM7_Dipole_Debye	3.05156
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.205
PM7_LUMO_Energy_ev	-0.509
PM7_COSMO_Area_square_ang	503.47
PM7_COSMO_Volue_cubic_ang	603.91
PM7_Electron_Affinity_ev	0.509
PM7_Ionization_Energy_ev	8.205
PM7_Energy_Gap_ev	7.696
PM7_Global_Hardness_ev	3.848
PM7_Global_Softness_ev	0.2598752598752599
PM7_Chemical_Potential_ev	-4.357
PM7_Electronigativity_ev	4.357
PM7_Back_Donation_Energy_ev	-0.962
PM7_Electrophilicity_ev	2.466664371101871
OPENEYE_Name	2-[1-[2-(4-methylpiperazin-1-yl)ethyl]indol-5-yl]-5-(1-pyrrolidin-1-ylcyclohexyl)thiazole
SMILES	c1cc2c(ccn2CCN3CCN(CC3)C)cc1c4ncc(s4)C5(CCCCC5)N6CCCC6
Canonical_SMILES	CN1CCN(CC1)CCn1ccc2c1ccc(c2)c1ncc(s1)C1(CCCCC1)N1CCCC1
InChI	1/C28H39N5S/c1-30-15-17-31(18-16-30)19-20-32-14-9-23-21-24(7-8-25(23)32)27-29-22-26(34-27)28(10-3-2-4-11-28)33-12-5-6-13-33/h7-9,14,21-22H,2-6,10-13,15-20H2,1H3
InChI_3D	1S/C28H39N5S/c1-30-15-17-31(18-16-30)19-20-32-14-9-23-21-24(7-8-25(23)32)27-29-22-26(34-27)28(10-3-2-4-11-28)33-12-5-6-13-33/h7-9,14,21-22H,2-6,10-13,15-20H2,1H3
AuxInfo	1/0/N:26,12,13,14,15,16,1,2,3,17,18,19,20,6,21,22,23,24,28,27,4,5,7,8,9,10,11,25,29,32,33,30,31,34/E:(3,4)(5,6)(10,11)(12,13)(15,16)(17,18)/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s3s4;s1d4;s2d7;d5;s8;;s12;s12;;s15;s13;s14;s15;s16;;;s21;s22;s10s17s18;;;s27;s5d11;s6s9s27;s19s20s25;s21s22s26;s23s24s28;s10s11;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;s26;s26;s27;s27;s28;s28;/rC:0,1.0058,0;.868,1.5138,0;2.6938,-.3125,0;.868,-.4978,0;-1.9485,-1.7084,0;3.2858,.5023,0;1.736,-.0012,0;;1.736,1.0058,0;-2.4486,-.8424,0;-.8653,-.5013,0;-5.8505,-1.7977,0;-4.9507,-2.2341,0;-5.9282,-.8007,0;-3.7893,2.641,0;-2.8243,2.3732,0;-4.1202,-1.6677,0;-5.0978,-.2343,0;-4.3391,1.8058,0;-2.7783,1.3727,0;4.9132,5.3406,0;3.2633,5.8767,0;4.6026,4.3847,0;2.9527,4.9208,0;-4.1896,-.665,0;4.551,7.033,0;3.0028,2.268,0;3.3118,3.219,0;-.9695,-1.4974,0;2.6938,1.3169,0;-3.7191,1.0206,0;4.242,6.0819,0;3.6208,4.1701,0;-1.7839,-.0949,0;-.4337,1.2545,0;.868,2.0138,0;2.8483,-.788,0;.8677,-.9978,0;-2.1512,-2.1654,0;3.7858,.5023,0;-6.348,-1.7484,0;-5.9863,-2.2789,0;-5.2433,-2.6395,0;-4.6018,-2.5923,0;-6.1344,-.3452,0;-6.4125,-.9251,0;-3.6064,3.1063,0;-4.2332,2.8711,0;-2.3251,2.3435,0;-2.7421,2.8664,0;-3.9154,-2.1238,0;-3.6352,-1.5462,0;-4.8076,.1728,0;-5.4476,.1229,0;-4.7251,2.1236,0;-4.6963,1.4558,0;-2.6526,.8888,0;-2.2839,1.4474,0;5.2203,5.7352,0;5.3549,5.1063,0;2.7682,5.9467,0;3.2467,6.3764,0;5.0979,4.3161,0;4.622,3.8851,0;2.6433,4.528,0;2.5117,5.1564,0;4.0755,7.1875,0;5.0265,6.8785,0;4.7055,7.5085,0;3.4783,2.1135,0;2.5273,2.4225,0;2.8363,3.3735,0;3.7873,3.0645,0;
Duplicates	CHEMBL5198627_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198627_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198627_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198627_p0.sdf