CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15688_p7 (12595)

Formula C₃₆H₄₈N₈O₃

MW 640.83

InChIKey JJVAPHYEOZSKJZ-KTTLGKKJNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 95

Number_Heavy_Atoms 47

Number_Rings 7

Number_Bonds 101

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 11

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 2.45

logP 4.0224

PSA 123.07

MR 201.584

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 311.52405

PM7_Total_Energy_ev -7429.75269

PM7_Electronic_Energy_ev -87148.33448

PM7_Dipole_Debye 68.28914

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.454

PM7_LUMO_Energy_ev -6.977

PM7_COSMO_Area_square_ang 590.52

PM7_COSMO_Volue_cubic_ang 803.6

PM7_Electron_Affinity_ev 6.977

PM7_Ionization_Energy_ev 11.454

PM7_Energy_Gap_ev 4.477

PM7_Global_Hardness_ev 2.2385

PM7_Global_Softness_ev 0.4467277194549922

PM7_Chemical_Potential_ev -9.2155

PM7_Electronigativity_ev 9.2155

PM7_Back_Donation_Energy_ev -0.559625

PM7_Electrophilicity_ev 18.969274123296852

OPENEYE_Name ~{N}-[(1~{R})-1-[(7-methyl-1~{H}-indazol-5-yl)methyl]-2-[4-(1-methylpiperidin-1-ium-4-yl)piperazin-4-ium-1-yl]-2-oxo-ethyl]-4-(2-oxo-1~{H}-quinolin-3-yl)piperidine-1-carboxamide

SMILES c1ccc2c(c1)cc(c(=O)[nH]2)C3CCN(CC3)C(=O)NC(C(=O)N4CC[NH+](CC4)C5CC[NH+](CC5)C)Cc6cc7cn[nH]c7c(c6)C

Canonical_SMILES C[N@@H+]1CC[C@H](CC1)[N@@H+]1CCN(CC1)C(=O)[C@H](NC(=O)N1CC[C@H](CC1)c1cc2ccccc2[nH]c1=O)Cc1cc(C)c2c(c1)cn[nH]2

InChI 1/C36H46N8O3/c1-24-19-25(20-28-23-37-40-33(24)28)21-32(35(46)43-17-15-42(16-18-43)29-9-11-41(2)12-10-29)39-36(47)44-13-7-26(8-14-44)30-22-27-5-3-4-6-31(27)38-34(30)45/h3-6,19-20,22-23,26,29,32H,7-18,21H2,1-2H3,(H,37,40)(H,38,45)(H,39,47)/p+2/fC36H48N8O3/h38-42H/q+2

InChI_3D 1S/C36H46N8O3/c1-24-19-25(20-28-23-37-40-33(24)28)21-32(35(46)43-17-15-42(16-18-43)29-9-11-41(2)12-10-29)39-36(47)44-13-7-26(8-14-44)30-22-27-5-3-4-6-31(27)38-34(30)45/h3-6,19-20,22-23,26,29,32H,7-18,21H2,1-2H3,(H,37,40)(H,38,45)(H,39,47)/p+2/t32-/m1/s1

AuxInfo 1/1/N:33,34,1,2,3,4,19,20,21,22,25,26,23,24,29,30,27,28,6,5,35,14,7,11,10,31,9,8,32,15,13,36,12,16,17,18,37,39,44,38,43,42,40,41,45,46,47/E:(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/F:m/E:m/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+N+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5s7;d3;s5d6;s6;s8d11;d4s9;s9;d14;s15;;;;;;;s19;s20;s21;s22;;;s27;s28;s15s19s20;s21s22;s11;;s10;s17s35;d7;s12s37;s13s16;s17s27s28;s18s23s24;s29s30s32;s25s26s34;s18s36;d16;d17;d18;s1;s2;s3;s4;s5;s6;s7;s14;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s38;s39;s44;s42;s43;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;2.4045,-5.0797,0;2.9883,-6.7148,0;.5751,-4.9341,0;1.4614,-5.4123,0;1.7371,0,0;3.1689,-5.7254,0;2.0432,-7.0586,0;1.2805,-6.403,0;1.7414,1.0089,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;5.9928,-4.7124,0;5.3602,-3.3458,0;5.3282,-.6875,0;3.6951,-1.2733,0;8.3983,-9.3664,0;9.5235,-8.0457,0;5.6676,-1.6337,0;4.0345,-2.2195,0;9.1635,-10.0183,0;10.2887,-8.6977,0;6.5749,-6.3423,0;7.6961,-5.0185,0;7.3418,-6.9919,0;8.4631,-5.6681,0;4.3437,-.5122,0;8.5822,-8.3834,0;1.8636,-8.0423,0;10.4,-11.4135,0;4.1102,-5.3877,0;5.0515,-5.0501,0;-.1536,-5.6293,0;.2824,-6.537,0;2.6125,1.5125,0;6.7558,-5.3588,0;5.0225,-2.4045,0;8.2897,-6.658,0;10.1125,-9.6872,0;4.7138,-4.1088,0;4.3535,1.4968,0;6.171,-3.7284,0;6.3442,-3.524,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;2.4946,-4.5879,0;3.3703,-7.0374,0;.5085,-4.4385,0;2.6011,-1.0053,0;5.3296,-.1875,0;5.821,-.6025,0;3.2607,-1.5209,0;3.3763,-.8882,0;7.9301,-9.1909,0;8.1446,-9.7972,0;9.9087,-7.7269,0;9.276,-7.6113,0;6.1013,-1.3848,0;5.9888,-2.0169,0;4.0303,-2.7195,0;3.5416,-2.3031,0;8.7774,-10.336,0;9.4085,-10.4541,0;10.7579,-8.8704,0;10.5411,-8.266,0;6.1061,-6.1682,0;6.3225,-6.7739,0;8.0803,-4.6985,0;7.4473,-4.5848,0;6.9567,-7.3108,0;7.5881,-7.427,0;8.9328,-5.8395,0;8.7143,-5.2358,0;4.5164,-.0429,0;8.0823,-8.3792,0;2.3555,-8.1321,0;1.3717,-7.9525,0;1.7738,-8.5342,0;9.9068,-11.4956,0;10.8932,-11.3313,0;10.4821,-11.9067,0;4.279,-5.8584,0;3.9414,-4.9171,0;5.2203,-5.5207,0;.045,-6.977,0;2.614,2.0125,0;4.2218,-4.0197,0;8.7897,-6.6594,0;10.6125,-9.69,0;

Duplicates DB15688_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15688_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15688_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15688_p7.sdf

Formula	C₃₆H₄₈N₈O₃
MW	640.83
InChIKey	JJVAPHYEOZSKJZ-KTTLGKKJNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	95
Number_Heavy_Atoms	47
Number_Rings	7
Number_Bonds	101
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	11
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	2.45
logP	4.0224
PSA	123.07
MR	201.584
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	311.52405
PM7_Total_Energy_ev	-7429.75269
PM7_Electronic_Energy_ev	-87148.33448
PM7_Dipole_Debye	68.28914
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.454
PM7_LUMO_Energy_ev	-6.977
PM7_COSMO_Area_square_ang	590.52
PM7_COSMO_Volue_cubic_ang	803.6
PM7_Electron_Affinity_ev	6.977
PM7_Ionization_Energy_ev	11.454
PM7_Energy_Gap_ev	4.477
PM7_Global_Hardness_ev	2.2385
PM7_Global_Softness_ev	0.4467277194549922
PM7_Chemical_Potential_ev	-9.2155
PM7_Electronigativity_ev	9.2155
PM7_Back_Donation_Energy_ev	-0.559625
PM7_Electrophilicity_ev	18.969274123296852
OPENEYE_Name	~{N}-[(1~{R})-1-[(7-methyl-1~{H}-indazol-5-yl)methyl]-2-[4-(1-methylpiperidin-1-ium-4-yl)piperazin-4-ium-1-yl]-2-oxo-ethyl]-4-(2-oxo-1~{H}-quinolin-3-yl)piperidine-1-carboxamide
SMILES	c1ccc2c(c1)cc(c(=O)[nH]2)C3CCN(CC3)C(=O)NC(C(=O)N4CC[NH+](CC4)C5CC[NH+](CC5)C)Cc6cc7cn[nH]c7c(c6)C
Canonical_SMILES	C[N@@H+]1CC[C@H](CC1)[N@@H+]1CCN(CC1)C(=O)[C@H](NC(=O)N1CC[C@H](CC1)c1cc2ccccc2[nH]c1=O)Cc1cc(C)c2c(c1)cn[nH]2
InChI	1/C36H46N8O3/c1-24-19-25(20-28-23-37-40-33(24)28)21-32(35(46)43-17-15-42(16-18-43)29-9-11-41(2)12-10-29)39-36(47)44-13-7-26(8-14-44)30-22-27-5-3-4-6-31(27)38-34(30)45/h3-6,19-20,22-23,26,29,32H,7-18,21H2,1-2H3,(H,37,40)(H,38,45)(H,39,47)/p+2/fC36H48N8O3/h38-42H/q+2
InChI_3D	1S/C36H46N8O3/c1-24-19-25(20-28-23-37-40-33(24)28)21-32(35(46)43-17-15-42(16-18-43)29-9-11-41(2)12-10-29)39-36(47)44-13-7-26(8-14-44)30-22-27-5-3-4-6-31(27)38-34(30)45/h3-6,19-20,22-23,26,29,32H,7-18,21H2,1-2H3,(H,37,40)(H,38,45)(H,39,47)/p+2/t32-/m1/s1
AuxInfo	1/1/N:33,34,1,2,3,4,19,20,21,22,25,26,23,24,29,30,27,28,6,5,35,14,7,11,10,31,9,8,32,15,13,36,12,16,17,18,37,39,44,38,43,42,40,41,45,46,47/E:(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/F:m/E:m/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+N+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5s7;d3;s5d6;s6;s8d11;d4s9;s9;d14;s15;;;;;;;s19;s20;s21;s22;;;s27;s28;s15s19s20;s21s22;s11;;s10;s17s35;d7;s12s37;s13s16;s17s27s28;s18s23s24;s29s30s32;s25s26s34;s18s36;d16;d17;d18;s1;s2;s3;s4;s5;s6;s7;s14;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s38;s39;s44;s42;s43;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;2.4045,-5.0797,0;2.9883,-6.7148,0;.5751,-4.9341,0;1.4614,-5.4123,0;1.7371,0,0;3.1689,-5.7254,0;2.0432,-7.0586,0;1.2805,-6.403,0;1.7414,1.0089,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;5.9928,-4.7124,0;5.3602,-3.3458,0;5.3282,-.6875,0;3.6951,-1.2733,0;8.3983,-9.3664,0;9.5235,-8.0457,0;5.6676,-1.6337,0;4.0345,-2.2195,0;9.1635,-10.0183,0;10.2887,-8.6977,0;6.5749,-6.3423,0;7.6961,-5.0185,0;7.3418,-6.9919,0;8.4631,-5.6681,0;4.3437,-.5122,0;8.5822,-8.3834,0;1.8636,-8.0423,0;10.4,-11.4135,0;4.1102,-5.3877,0;5.0515,-5.0501,0;-.1536,-5.6293,0;.2824,-6.537,0;2.6125,1.5125,0;6.7558,-5.3588,0;5.0225,-2.4045,0;8.2897,-6.658,0;10.1125,-9.6872,0;4.7138,-4.1088,0;4.3535,1.4968,0;6.171,-3.7284,0;6.3442,-3.524,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;2.4946,-4.5879,0;3.3703,-7.0374,0;.5085,-4.4385,0;2.6011,-1.0053,0;5.3296,-.1875,0;5.821,-.6025,0;3.2607,-1.5209,0;3.3763,-.8882,0;7.9301,-9.1909,0;8.1446,-9.7972,0;9.9087,-7.7269,0;9.276,-7.6113,0;6.1013,-1.3848,0;5.9888,-2.0169,0;4.0303,-2.7195,0;3.5416,-2.3031,0;8.7774,-10.336,0;9.4085,-10.4541,0;10.7579,-8.8704,0;10.5411,-8.266,0;6.1061,-6.1682,0;6.3225,-6.7739,0;8.0803,-4.6985,0;7.4473,-4.5848,0;6.9567,-7.3108,0;7.5881,-7.427,0;8.9328,-5.8395,0;8.7143,-5.2358,0;4.5164,-.0429,0;8.0823,-8.3792,0;2.3555,-8.1321,0;1.3717,-7.9525,0;1.7738,-8.5342,0;9.9068,-11.4956,0;10.8932,-11.3313,0;10.4821,-11.9067,0;4.279,-5.8584,0;3.9414,-4.9171,0;5.2203,-5.5207,0;.045,-6.977,0;2.614,2.0125,0;4.2218,-4.0197,0;8.7897,-6.6594,0;10.6125,-9.69,0;
Duplicates	DB15688_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15688_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15688_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15688_p7.sdf