CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11526_p0 (9261)

Formula C₂₈H₃₀N₆OS

MW 498.64

InChIKey WJEOLQLKVOPQFV-PUXXYCQMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.48

logP 5.2786

PSA 101.63

MR 154.578

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 93.56655

PM7_Total_Energy_ev -5431.97087

PM7_Electronic_Energy_ev -50598.71667

PM7_Dipole_Debye 5.99038

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.281

PM7_LUMO_Energy_ev -0.805

PM7_COSMO_Area_square_ang 517.24

PM7_COSMO_Volue_cubic_ang 611.72

PM7_Electron_Affinity_ev 0.805

PM7_Ionization_Energy_ev 8.281

PM7_Energy_Gap_ev 7.476

PM7_Global_Hardness_ev 3.738

PM7_Global_Softness_ev 0.2675227394328518

PM7_Chemical_Potential_ev -4.543

PM7_Electronigativity_ev 4.543

PM7_Back_Donation_Energy_ev -0.9345

PM7_Electrophilicity_ev 2.760680711610487

OPENEYE_Name 4-[(4-methylpiperazin-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)CN5CCN(CC5)C

Canonical_SMILES CN1CCN(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)/f/h30-31H

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)

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:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.8675,.4975,0;;1.3865,3.8228,0;2.7931,4.8386,0;.798,4.6378,0;2.2046,5.6535,0;6.1307,1.6996,0;5.5417,2.5078,0;4.1365,1.4899,0;-.8675,1.5027,0;.8675,1.5027,0;1.8372,-.9983,0;.8675,.4975,0;2.381,3.9274,0;1.2041,5.5572,0;5.7205,.7819,0;4.5467,2.4076,0;4.7213,.6724,0;1.7328,-.0038,0;3.3186,-.3437,0;2.9665,3.1166,0;-.1491,8.9128,0;-1.5556,7.8971,0;.4393,8.0979,0;-.9671,7.0823,0;6.3095,-.0263,0;-1.7291,9.6191,0;.6186,6.3679,0;0,2.0104,0;2.6488,.401,0;-1.1437,8.8084,0;.0332,7.1787,0;4.3133,-.2406,0;3.9613,3.2183,0;2.5571,2.2043,0;2.8143,-1.2123,0;-1.3001,.2469,0;0,-.5,0;1.1824,3.3663,0;3.2905,4.8887,0;.3007,4.5855,0;2.4106,6.1091,0;6.6279,1.7518,0;5.7457,2.9642,0;3.639,1.4398,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.4646,-1.3317,0;-.2864,9.3935,0;.3007,9.1311,0;-1.9043,7.5388,0;-1.9688,8.1787,0;.787,8.4572,0;.8541,7.8187,0;-.8326,6.6007,0;-1.4176,6.8653,0;6.7136,.2682,0;5.9054,-.3208,0;6.604,-.4303,0;-1.3237,9.9118,0;-2.1345,9.3264,0;-2.0218,10.0244,0;.2133,6.0752,0;1.024,6.6607,0;4.6066,-.6455,0;4.166,3.6745,0;

Duplicates DB11526_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11526_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11526_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11526_p0.sdf

Formula	C₂₈H₃₀N₆OS
MW	498.64
InChIKey	WJEOLQLKVOPQFV-PUXXYCQMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.48
logP	5.2786
PSA	101.63
MR	154.578
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	93.56655
PM7_Total_Energy_ev	-5431.97087
PM7_Electronic_Energy_ev	-50598.71667
PM7_Dipole_Debye	5.99038
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.281
PM7_LUMO_Energy_ev	-0.805
PM7_COSMO_Area_square_ang	517.24
PM7_COSMO_Volue_cubic_ang	611.72
PM7_Electron_Affinity_ev	0.805
PM7_Ionization_Energy_ev	8.281
PM7_Energy_Gap_ev	7.476
PM7_Global_Hardness_ev	3.738
PM7_Global_Softness_ev	0.2675227394328518
PM7_Chemical_Potential_ev	-4.543
PM7_Electronigativity_ev	4.543
PM7_Back_Donation_Energy_ev	-0.9345
PM7_Electrophilicity_ev	2.760680711610487
OPENEYE_Name	4-[(4-methylpiperazin-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)CN5CCN(CC5)C
Canonical_SMILES	CN1CCN(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)/f/h30-31H
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)
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:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.8675,.4975,0;;1.3865,3.8228,0;2.7931,4.8386,0;.798,4.6378,0;2.2046,5.6535,0;6.1307,1.6996,0;5.5417,2.5078,0;4.1365,1.4899,0;-.8675,1.5027,0;.8675,1.5027,0;1.8372,-.9983,0;.8675,.4975,0;2.381,3.9274,0;1.2041,5.5572,0;5.7205,.7819,0;4.5467,2.4076,0;4.7213,.6724,0;1.7328,-.0038,0;3.3186,-.3437,0;2.9665,3.1166,0;-.1491,8.9128,0;-1.5556,7.8971,0;.4393,8.0979,0;-.9671,7.0823,0;6.3095,-.0263,0;-1.7291,9.6191,0;.6186,6.3679,0;0,2.0104,0;2.6488,.401,0;-1.1437,8.8084,0;.0332,7.1787,0;4.3133,-.2406,0;3.9613,3.2183,0;2.5571,2.2043,0;2.8143,-1.2123,0;-1.3001,.2469,0;0,-.5,0;1.1824,3.3663,0;3.2905,4.8887,0;.3007,4.5855,0;2.4106,6.1091,0;6.6279,1.7518,0;5.7457,2.9642,0;3.639,1.4398,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.4646,-1.3317,0;-.2864,9.3935,0;.3007,9.1311,0;-1.9043,7.5388,0;-1.9688,8.1787,0;.787,8.4572,0;.8541,7.8187,0;-.8326,6.6007,0;-1.4176,6.8653,0;6.7136,.2682,0;5.9054,-.3208,0;6.604,-.4303,0;-1.3237,9.9118,0;-2.1345,9.3264,0;-2.0218,10.0244,0;.2133,6.0752,0;1.024,6.6607,0;4.6066,-.6455,0;4.166,3.6745,0;
Duplicates	DB11526_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11526_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11526_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11526_p0.sdf