CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11526_p7 (9262)

Formula C₂₈H₃₁N₆OS

MW 499.65

InChIKey WJEOLQLKVOPQFV-DMVIPZIWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.48

logP 5.4928

PSA 102.83

MR 155.541

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 233.65508

PM7_Total_Energy_ev -5439.21639

PM7_Electronic_Energy_ev -51145.83505

PM7_Dipole_Debye 27.34486

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.769

PM7_LUMO_Energy_ev -4.148

PM7_COSMO_Area_square_ang 518.26

PM7_COSMO_Volue_cubic_ang 610.88

PM7_Electron_Affinity_ev 4.148

PM7_Ionization_Energy_ev 9.769

PM7_Energy_Gap_ev 5.621

PM7_Global_Hardness_ev 2.8105

PM7_Global_Softness_ev 0.3558085749866572

PM7_Chemical_Potential_ev -6.9585

PM7_Electronigativity_ev 6.9585

PM7_Back_Donation_Energy_ev -0.702625

PM7_Electrophilicity_ev 8.614254091798612

OPENEYE_Name 4-[(4-methylpiperazin-1-ium-1-yl)methyl]-~{N}-[4-methyl-3-[[4-(3-pyridyl)thiazol-2-yl]amino]phenyl]benzamide

SMILES c1cc(cnc1)c2csc(n2)Nc3cc(ccc3C)NC(=O)c4ccc(cc4)C[NH+]5CCN(CC5)C

Canonical_SMILES CN1CC[NH+](CC1)Cc1ccc(cc1)C(=O)Nc1ccc(c(c1)Nc1scc(n1)c1cccnc1)C

InChI 1/C28H30N6OS/c1-20-5-10-24(16-25(20)31-28-32-26(19-36-28)23-4-3-11-29-17-23)30-27(35)22-8-6-21(7-9-22)18-34-14-12-33(2)13-15-34/h3-11,16-17,19H,12-15,18H2,1-2H3,(H,30,35)(H,31,32)/p+1/fC28H31N6OS/h30-31,34H/q+1

InChI_3D 1S/C28H30N6OS/c1-20-5-10-24(16-25(20)31-28-32-26(19-36-28)23-4-3-11-29-17-23)30-27(35)22-8-6-21(7-9-22)18-34-14-12-33(2)13-15-34/h3-11,16-17,19H,12-15,18H2,1-2H3,(H,30,35)(H,31,32)/p+1

AuxInfo 1/1/N:26,27,1,2,7,5,6,3,4,8,10,22,23,24,25,9,11,28,12,16,15,14,13,17,18,19,21,20,29,34,33,30,31,32,35,36/E:(6,7)(8,9)(12,13)(14,15)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;d7;;s1;;;s2d11;s3d4;s5d6;s7;s8d9;s9d16;d12s13;;s14;;;s22;s23;s16;;s15;d10s11;s19d20;s22s23s27;s24s25s28;s18s20;s17s21;d21;s12s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s33;s34;s32;/rC:-.8675,.4975,0;;-1.9403,-3.3325,0;-1.7589,-1.607,0;-2.94,-3.2274,0;-2.7586,-1.5019,0;2.4431,-4.6662,0;1.449,-4.5573,0;1.6329,-2.832,0;-.8675,1.5027,0;.8675,1.5027,0;2.6475,.4005,0;.8675,.4975,0;-1.3549,-2.5217,0;-3.3542,-2.3116,0;3.0351,-3.8538,0;1.0409,-3.6443,0;2.633,-2.9326,0;1.7328,-.0038,0;2.8166,-1.2103,0;-.3603,-2.6263,0;-6.5127,-.3327,0;-7.7629,-1.5354,0;-5.8159,-1.057,0;-7.0661,-2.2597,0;4.0292,-3.9627,0;-8.1761,.1452,0;-4.3488,-2.2071,0;0,2.0104,0;1.8374,-.9997,0;-7.4828,-.5754,0;-6.0892,-2.0241,0;3.222,-2.1244,0;.0464,-3.5398,0;.2275,-1.8173,0;3.3192,-.3407,0;-1.3001,.2469,0;0,-.5,0;-1.7363,-3.789,0;-1.4645,-1.2029,0;-3.2327,-3.6328,0;-2.9607,-1.0445,0;2.6451,-5.1235,0;1.1545,-4.9614,0;1.4289,-2.3755,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.7513,.8896,0;-6.716,.1241,0;-6.0979,-.0535,0;-8.058,-1.9391,0;-8.2115,-1.3145,0;-5.522,-.6525,0;-5.3661,-1.2754,0;-6.8654,-2.7177,0;-7.4817,-2.5377,0;3.9747,-4.4598,0;4.0836,-3.4657,0;4.5262,-4.0172,0;-8.5364,-.2014,0;-7.8157,.4919,0;-8.5227,.5056,0;-4.401,-2.7043,0;-4.2965,-1.7098,0;3.7192,-2.1774,0;-.2475,-3.9443,0;-6.0562,-2.523,0;

Duplicates DB11526_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11526_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11526_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11526_p7.sdf

Formula	C₂₈H₃₁N₆OS
MW	499.65
InChIKey	WJEOLQLKVOPQFV-DMVIPZIWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.48
logP	5.4928
PSA	102.83
MR	155.541
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	233.65508
PM7_Total_Energy_ev	-5439.21639
PM7_Electronic_Energy_ev	-51145.83505
PM7_Dipole_Debye	27.34486
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.769
PM7_LUMO_Energy_ev	-4.148
PM7_COSMO_Area_square_ang	518.26
PM7_COSMO_Volue_cubic_ang	610.88
PM7_Electron_Affinity_ev	4.148
PM7_Ionization_Energy_ev	9.769
PM7_Energy_Gap_ev	5.621
PM7_Global_Hardness_ev	2.8105
PM7_Global_Softness_ev	0.3558085749866572
PM7_Chemical_Potential_ev	-6.9585
PM7_Electronigativity_ev	6.9585
PM7_Back_Donation_Energy_ev	-0.702625
PM7_Electrophilicity_ev	8.614254091798612
OPENEYE_Name	4-[(4-methylpiperazin-1-ium-1-yl)methyl]-~{N}-[4-methyl-3-[[4-(3-pyridyl)thiazol-2-yl]amino]phenyl]benzamide
SMILES	c1cc(cnc1)c2csc(n2)Nc3cc(ccc3C)NC(=O)c4ccc(cc4)C[NH+]5CCN(CC5)C
Canonical_SMILES	CN1CC[NH+](CC1)Cc1ccc(cc1)C(=O)Nc1ccc(c(c1)Nc1scc(n1)c1cccnc1)C
InChI	1/C28H30N6OS/c1-20-5-10-24(16-25(20)31-28-32-26(19-36-28)23-4-3-11-29-17-23)30-27(35)22-8-6-21(7-9-22)18-34-14-12-33(2)13-15-34/h3-11,16-17,19H,12-15,18H2,1-2H3,(H,30,35)(H,31,32)/p+1/fC28H31N6OS/h30-31,34H/q+1
InChI_3D	1S/C28H30N6OS/c1-20-5-10-24(16-25(20)31-28-32-26(19-36-28)23-4-3-11-29-17-23)30-27(35)22-8-6-21(7-9-22)18-34-14-12-33(2)13-15-34/h3-11,16-17,19H,12-15,18H2,1-2H3,(H,30,35)(H,31,32)/p+1
AuxInfo	1/1/N:26,27,1,2,7,5,6,3,4,8,10,22,23,24,25,9,11,28,12,16,15,14,13,17,18,19,21,20,29,34,33,30,31,32,35,36/E:(6,7)(8,9)(12,13)(14,15)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;d7;;s1;;;s2d11;s3d4;s5d6;s7;s8d9;s9d16;d12s13;;s14;;;s22;s23;s16;;s15;d10s11;s19d20;s22s23s27;s24s25s28;s18s20;s17s21;d21;s12s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s33;s34;s32;/rC:-.8675,.4975,0;;-1.9403,-3.3325,0;-1.7589,-1.607,0;-2.94,-3.2274,0;-2.7586,-1.5019,0;2.4431,-4.6662,0;1.449,-4.5573,0;1.6329,-2.832,0;-.8675,1.5027,0;.8675,1.5027,0;2.6475,.4005,0;.8675,.4975,0;-1.3549,-2.5217,0;-3.3542,-2.3116,0;3.0351,-3.8538,0;1.0409,-3.6443,0;2.633,-2.9326,0;1.7328,-.0038,0;2.8166,-1.2103,0;-.3603,-2.6263,0;-6.5127,-.3327,0;-7.7629,-1.5354,0;-5.8159,-1.057,0;-7.0661,-2.2597,0;4.0292,-3.9627,0;-8.1761,.1452,0;-4.3488,-2.2071,0;0,2.0104,0;1.8374,-.9997,0;-7.4828,-.5754,0;-6.0892,-2.0241,0;3.222,-2.1244,0;.0464,-3.5398,0;.2275,-1.8173,0;3.3192,-.3407,0;-1.3001,.2469,0;0,-.5,0;-1.7363,-3.789,0;-1.4645,-1.2029,0;-3.2327,-3.6328,0;-2.9607,-1.0445,0;2.6451,-5.1235,0;1.1545,-4.9614,0;1.4289,-2.3755,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.7513,.8896,0;-6.716,.1241,0;-6.0979,-.0535,0;-8.058,-1.9391,0;-8.2115,-1.3145,0;-5.522,-.6525,0;-5.3661,-1.2754,0;-6.8654,-2.7177,0;-7.4817,-2.5377,0;3.9747,-4.4598,0;4.0836,-3.4657,0;4.5262,-4.0172,0;-8.5364,-.2014,0;-7.8157,.4919,0;-8.5227,.5056,0;-4.401,-2.7043,0;-4.2965,-1.7098,0;3.7192,-2.1774,0;-.2475,-3.9443,0;-6.0562,-2.523,0;
Duplicates	DB11526_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11526_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11526_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11526_p7.sdf