CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198627_p7 (2541556)

Formula C₂₈H₄₁N₅S

MW 479.73

InChIKey QPHNIRWIUPFXPK-VHSWUMDBNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 75

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 80

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.05

logP 5.5095

PSA 58.18

MR 157.278

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 394.88955

PM7_Total_Energy_ev -5085.39462

PM7_Electronic_Energy_ev -50008.83415

PM7_Dipole_Debye 11.12803

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.918

PM7_LUMO_Energy_ev -5.611

PM7_COSMO_Area_square_ang 506

PM7_COSMO_Volue_cubic_ang 612.17

PM7_Electron_Affinity_ev 5.611

PM7_Ionization_Energy_ev 12.918

PM7_Energy_Gap_ev 7.307

PM7_Global_Hardness_ev 3.6535

PM7_Global_Softness_ev 0.2737101409607226

PM7_Chemical_Potential_ev -9.2645

PM7_Electronigativity_ev 9.2645

PM7_Back_Donation_Energy_ev -0.913375

PM7_Electrophilicity_ev 11.74640211441084

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

SMILES c1cc2c(ccn2CC[NH+]3CCN(CC3)C)cc1c4ncc(s4)C5(CCCCC5)[NH+]6CCCC6

Canonical_SMILES CN1CC[NH+](CC1)CCn1ccc2c1ccc(c2)c1ncc(s1)C1(CCCCC1)[NH+]1CCCC1

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/p+2/fC28H41N5S/h31,33H/q+2

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/p+2

AuxInfo 1/1/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)/F:m/E:m/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NN+SHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;s33;/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;-2.1475,1.4211,0;-2.6824,2.2678,0;-4.1202,-1.6677,0;-5.0978,-.2343,0;-2.7885,.6537,0;-3.6536,2.0231,0;2.4796,5.9582,0;4.0868,6.6112,0;2.8579,5.0271,0;4.4652,5.68,0;-4.1896,-.665,0;2.7195,7.6722,0;3.0028,2.268,0;3.3118,3.219,0;-.9695,-1.4974,0;2.6938,1.3169,0;-3.7191,1.0206,0;3.0959,6.7457,0;3.8526,4.8834,0;-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;-1.7547,1.7306,0;-1.799,1.0626,0;-2.855,2.7371,0;-2.2339,2.4889,0;-3.9154,-2.1238,0;-3.6352,-1.5462,0;-4.8076,.1728,0;-5.4476,.1229,0;-2.3728,.3759,0;-3.0204,.2107,0;-4.1532,2.0037,0;-3.7248,2.518,0;2.145,6.3298,0;2.0559,5.6929,0;4.5756,6.7166,0;4.0675,7.1108,0;2.3689,4.9231,0;2.8744,4.5273,0;4.8019,5.3104,0;4.8882,5.9466,0;3.1828,7.8604,0;2.2563,7.484,0;2.5313,8.1354,0;2.5273,2.4225,0;3.4783,2.1135,0;3.7873,3.0645,0;2.8363,3.3735,0;-4.212,1.1046,0;4.2949,4.6503,0;

Duplicates CHEMBL5198627_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198627_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198627_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198627_p7.sdf

Formula	C₂₈H₄₁N₅S
MW	479.73
InChIKey	QPHNIRWIUPFXPK-VHSWUMDBNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	75
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	80
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.05
logP	5.5095
PSA	58.18
MR	157.278
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	394.88955
PM7_Total_Energy_ev	-5085.39462
PM7_Electronic_Energy_ev	-50008.83415
PM7_Dipole_Debye	11.12803
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.918
PM7_LUMO_Energy_ev	-5.611
PM7_COSMO_Area_square_ang	506
PM7_COSMO_Volue_cubic_ang	612.17
PM7_Electron_Affinity_ev	5.611
PM7_Ionization_Energy_ev	12.918
PM7_Energy_Gap_ev	7.307
PM7_Global_Hardness_ev	3.6535
PM7_Global_Softness_ev	0.2737101409607226
PM7_Chemical_Potential_ev	-9.2645
PM7_Electronigativity_ev	9.2645
PM7_Back_Donation_Energy_ev	-0.913375
PM7_Electrophilicity_ev	11.74640211441084
OPENEYE_Name	2-[1-[2-(4-methylpiperazin-1-ium-1-yl)ethyl]indol-5-yl]-5-(1-pyrrolidin-1-ium-1-ylcyclohexyl)thiazole
SMILES	c1cc2c(ccn2CC[NH+]3CCN(CC3)C)cc1c4ncc(s4)C5(CCCCC5)[NH+]6CCCC6
Canonical_SMILES	CN1CC[NH+](CC1)CCn1ccc2c1ccc(c2)c1ncc(s1)C1(CCCCC1)[NH+]1CCCC1
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/p+2/fC28H41N5S/h31,33H/q+2
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/p+2
AuxInfo	1/1/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)/F:m/E:m/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NN+SHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;s33;/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;-2.1475,1.4211,0;-2.6824,2.2678,0;-4.1202,-1.6677,0;-5.0978,-.2343,0;-2.7885,.6537,0;-3.6536,2.0231,0;2.4796,5.9582,0;4.0868,6.6112,0;2.8579,5.0271,0;4.4652,5.68,0;-4.1896,-.665,0;2.7195,7.6722,0;3.0028,2.268,0;3.3118,3.219,0;-.9695,-1.4974,0;2.6938,1.3169,0;-3.7191,1.0206,0;3.0959,6.7457,0;3.8526,4.8834,0;-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;-1.7547,1.7306,0;-1.799,1.0626,0;-2.855,2.7371,0;-2.2339,2.4889,0;-3.9154,-2.1238,0;-3.6352,-1.5462,0;-4.8076,.1728,0;-5.4476,.1229,0;-2.3728,.3759,0;-3.0204,.2107,0;-4.1532,2.0037,0;-3.7248,2.518,0;2.145,6.3298,0;2.0559,5.6929,0;4.5756,6.7166,0;4.0675,7.1108,0;2.3689,4.9231,0;2.8744,4.5273,0;4.8019,5.3104,0;4.8882,5.9466,0;3.1828,7.8604,0;2.2563,7.484,0;2.5313,8.1354,0;2.5273,2.4225,0;3.4783,2.1135,0;3.7873,3.0645,0;2.8363,3.3735,0;-4.212,1.1046,0;4.2949,4.6503,0;
Duplicates	CHEMBL5198627_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198627_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198627_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198627_p7.sdf