CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06364_p0 (5806)

Formula C₃₄H₃₄N₈O₂

MW 586.7

InChIKey SFOADSRLCHRTKT-PHLAQJRANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 44

Number_Rings 6

Number_Bonds 83

Rotat_Bonds 13

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 4.65

logP 5.3988

PSA 133.82

MR 172.73

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 99.93456

PM7_Total_Energy_ev -6712.88711

PM7_Electronic_Energy_ev -63992.7088

PM7_Dipole_Debye 0.03323

PM7_Point_Group Ci

PM7_HOMO_Energy_ev -9.022

PM7_LUMO_Energy_ev -2.268

PM7_COSMO_Area_square_ang 605.57

PM7_COSMO_Volue_cubic_ang 707.01

PM7_Electron_Affinity_ev 2.268

PM7_Ionization_Energy_ev 9.022

PM7_Energy_Gap_ev 6.754

PM7_Global_Hardness_ev 3.377

PM7_Global_Softness_ev 0.29612081729345574

PM7_Chemical_Potential_ev -5.645

PM7_Electronigativity_ev 5.645

PM7_Back_Donation_Energy_ev -0.84425

PM7_Electrophilicity_ev 4.718096683446847

OPENEYE_Name 9-methyl-~{N}-[2-[2-[2-[(9-methylphenazine-1-carbonyl)amino]ethylamino]ethylamino]ethyl]phenazine-1-carboxamide

SMILES c1cc(c2c(c1)nc3cccc(c3n2)C)C(=O)NCCNCCNCCNC(=O)c4cccc5c4nc6c(cccc6n5)C

Canonical_SMILES O=C(c1cccc2c1nc1c(C)cccc1n2)NCCNCCNCCNC(=O)c1cccc2c1nc1c(C)cccc1n2

InChI 1/C34H34N8O2/c1-21-7-3-11-25-29(21)41-31-23(9-5-13-27(31)39-25)33(43)37-19-17-35-15-16-36-18-20-38-34(44)24-10-6-14-28-32(24)42-30-22(2)8-4-12-26(30)40-28/h3-14,35-36H,15-20H2,1-2H3,(H,37,43)(H,38,44)/f/h37-38H

InChI_3D 1S/C34H34N8O2/c1-21-7-3-11-25-29(21)41-31-23(9-5-13-27(31)39-25)33(43)37-19-17-35-15-16-36-18-20-38-34(44)24-10-6-14-28-32(24)42-30-22(2)8-4-12-26(30)40-28/h3-14,35-36H,15-20H2,1-2H3,(H,37,43)(H,38,44)

AuxInfo 1/1/N:27,28,3,4,1,2,7,8,5,6,11,12,9,10,33,34,31,32,29,30,15,16,13,14,19,20,17,18,23,24,21,22,25,26,41,42,39,40,35,36,37,38,43,44/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)/gE:(1,2)/F:m/E:m/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;s3;s4;s1;s2;d3;d4;s5;s6;d7;d8;d9;d10;s11;s12;d13s17;d14s18;s15s19;s16s20;s13;s14;s15;s16;;;s29;s30;;s33;s17d19;s18d20;s21d23;s22d24;s25s29;s26s30;s31s33;s32s34;d25;d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s39;s40;s41;s42;/rC:;2.5981,13.5268,0;5.2158,.0003,0;7.8139,13.5265,0;0,1.0056,0;2.5981,12.5212,0;5.2154,1.0084,0;7.8135,12.5184,0;.8679,-.4978,0;3.466,14.0246,0;4.3422,-.5013,0;6.9403,14.0281,0;.8679,1.5134,0;3.466,12.0134,0;4.3415,1.5149,0;6.9396,12.0119,0;1.7371,0,0;4.3352,13.5268,0;3.4738,-.0003,0;6.0719,13.5271,0;1.7358,1.0056,0;4.3339,12.5212,0;3.4735,1.0078,0;6.0716,12.519,0;.8679,2.5134,0;3.466,11.0134,0;4.3398,2.5149,0;6.9378,11.0119,0;.0019,4.0134,0;2.6,9.5134,0;.0019,5.0134,0;2.6,8.5134,0;.8679,6.5134,0;1.7339,7.0134,0;2.6038,-.4989,0;5.2019,14.0257,0;2.6012,1.5123,0;5.1993,12.0145,0;.0019,3.0134,0;2.6,10.5134,0;.0019,6.0134,0;2.6,7.5134,0;1.7339,3.0134,0;4.332,10.5134,0;-.4327,-.2506,0;2.1654,13.7774,0;5.6486,-.2501,0;8.2466,13.7769,0;-.4337,1.2543,0;2.1643,12.2725,0;5.6486,1.2581,0;8.2466,12.2687,0;.8677,-.9978,0;3.4658,14.5246,0;4.3417,-1.0013,0;6.9398,14.5281,0;3.8398,2.514,0;4.8398,2.5158,0;4.3389,3.0149,0;6.4378,11.0128,0;7.4378,11.011,0;6.937,10.5119,0;.5019,4.0134,0;-.4981,4.0134,0;3.1,9.5134,0;2.1,9.5134,0;.5019,5.0134,0;-.4981,5.0134,0;2.1,8.5134,0;3.1,8.5134,0;.6179,6.9464,0;1.1179,6.0804,0;1.9839,6.5804,0;1.4839,7.4464,0;-.4311,2.7634,0;2.1669,10.7634,0;-.4311,6.2634,0;3.033,7.2634,0;

Duplicates DB06364_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06364_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06364_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06364_p0.sdf

Formula	C₃₄H₃₄N₈O₂
MW	586.7
InChIKey	SFOADSRLCHRTKT-PHLAQJRANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	44
Number_Rings	6
Number_Bonds	83
Rotat_Bonds	13
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	4.65
logP	5.3988
PSA	133.82
MR	172.73
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	99.93456
PM7_Total_Energy_ev	-6712.88711
PM7_Electronic_Energy_ev	-63992.7088
PM7_Dipole_Debye	0.03323
PM7_Point_Group	Ci
PM7_HOMO_Energy_ev	-9.022
PM7_LUMO_Energy_ev	-2.268
PM7_COSMO_Area_square_ang	605.57
PM7_COSMO_Volue_cubic_ang	707.01
PM7_Electron_Affinity_ev	2.268
PM7_Ionization_Energy_ev	9.022
PM7_Energy_Gap_ev	6.754
PM7_Global_Hardness_ev	3.377
PM7_Global_Softness_ev	0.29612081729345574
PM7_Chemical_Potential_ev	-5.645
PM7_Electronigativity_ev	5.645
PM7_Back_Donation_Energy_ev	-0.84425
PM7_Electrophilicity_ev	4.718096683446847
OPENEYE_Name	9-methyl-~{N}-[2-[2-[2-[(9-methylphenazine-1-carbonyl)amino]ethylamino]ethylamino]ethyl]phenazine-1-carboxamide
SMILES	c1cc(c2c(c1)nc3cccc(c3n2)C)C(=O)NCCNCCNCCNC(=O)c4cccc5c4nc6c(cccc6n5)C
Canonical_SMILES	O=C(c1cccc2c1nc1c(C)cccc1n2)NCCNCCNCCNC(=O)c1cccc2c1nc1c(C)cccc1n2
InChI	1/C34H34N8O2/c1-21-7-3-11-25-29(21)41-31-23(9-5-13-27(31)39-25)33(43)37-19-17-35-15-16-36-18-20-38-34(44)24-10-6-14-28-32(24)42-30-22(2)8-4-12-26(30)40-28/h3-14,35-36H,15-20H2,1-2H3,(H,37,43)(H,38,44)/f/h37-38H
InChI_3D	1S/C34H34N8O2/c1-21-7-3-11-25-29(21)41-31-23(9-5-13-27(31)39-25)33(43)37-19-17-35-15-16-36-18-20-38-34(44)24-10-6-14-28-32(24)42-30-22(2)8-4-12-26(30)40-28/h3-14,35-36H,15-20H2,1-2H3,(H,37,43)(H,38,44)
AuxInfo	1/1/N:27,28,3,4,1,2,7,8,5,6,11,12,9,10,33,34,31,32,29,30,15,16,13,14,19,20,17,18,23,24,21,22,25,26,41,42,39,40,35,36,37,38,43,44/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)/gE:(1,2)/F:m/E:m/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;s3;s4;s1;s2;d3;d4;s5;s6;d7;d8;d9;d10;s11;s12;d13s17;d14s18;s15s19;s16s20;s13;s14;s15;s16;;;s29;s30;;s33;s17d19;s18d20;s21d23;s22d24;s25s29;s26s30;s31s33;s32s34;d25;d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s39;s40;s41;s42;/rC:;2.5981,13.5268,0;5.2158,.0003,0;7.8139,13.5265,0;0,1.0056,0;2.5981,12.5212,0;5.2154,1.0084,0;7.8135,12.5184,0;.8679,-.4978,0;3.466,14.0246,0;4.3422,-.5013,0;6.9403,14.0281,0;.8679,1.5134,0;3.466,12.0134,0;4.3415,1.5149,0;6.9396,12.0119,0;1.7371,0,0;4.3352,13.5268,0;3.4738,-.0003,0;6.0719,13.5271,0;1.7358,1.0056,0;4.3339,12.5212,0;3.4735,1.0078,0;6.0716,12.519,0;.8679,2.5134,0;3.466,11.0134,0;4.3398,2.5149,0;6.9378,11.0119,0;.0019,4.0134,0;2.6,9.5134,0;.0019,5.0134,0;2.6,8.5134,0;.8679,6.5134,0;1.7339,7.0134,0;2.6038,-.4989,0;5.2019,14.0257,0;2.6012,1.5123,0;5.1993,12.0145,0;.0019,3.0134,0;2.6,10.5134,0;.0019,6.0134,0;2.6,7.5134,0;1.7339,3.0134,0;4.332,10.5134,0;-.4327,-.2506,0;2.1654,13.7774,0;5.6486,-.2501,0;8.2466,13.7769,0;-.4337,1.2543,0;2.1643,12.2725,0;5.6486,1.2581,0;8.2466,12.2687,0;.8677,-.9978,0;3.4658,14.5246,0;4.3417,-1.0013,0;6.9398,14.5281,0;3.8398,2.514,0;4.8398,2.5158,0;4.3389,3.0149,0;6.4378,11.0128,0;7.4378,11.011,0;6.937,10.5119,0;.5019,4.0134,0;-.4981,4.0134,0;3.1,9.5134,0;2.1,9.5134,0;.5019,5.0134,0;-.4981,5.0134,0;2.1,8.5134,0;3.1,8.5134,0;.6179,6.9464,0;1.1179,6.0804,0;1.9839,6.5804,0;1.4839,7.4464,0;-.4311,2.7634,0;2.1669,10.7634,0;-.4311,6.2634,0;3.033,7.2634,0;
Duplicates	DB06364_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06364_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06364_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06364_p0.sdf