CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06364_p7 (5807)

Formula C₃₄H₃₅N₈O₂

MW 587.7

InChIKey SFOADSRLCHRTKT-UACMXGEGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 79

Number_Heavy_Atoms 44

Number_Rings 6

Number_Bonds 84

Rotat_Bonds 13

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 4.65

logP 3.9817

PSA 138.4

MR 173.988

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 226.33979

PM7_Total_Energy_ev -6720.55544

PM7_Electronic_Energy_ev -66302.91833

PM7_Dipole_Debye 18.45301

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.406

PM7_LUMO_Energy_ev -4.559

PM7_COSMO_Area_square_ang 600.9

PM7_COSMO_Volue_cubic_ang 706.98

PM7_Electron_Affinity_ev 4.559

PM7_Ionization_Energy_ev 10.406

PM7_Energy_Gap_ev 5.847

PM7_Global_Hardness_ev 2.9235

PM7_Global_Softness_ev 0.34205575508807934

PM7_Chemical_Potential_ev -7.4825

PM7_Electronigativity_ev 7.4825

PM7_Back_Donation_Energy_ev -0.730875

PM7_Electrophilicity_ev 9.57547567128442

OPENEYE_Name 2-[(9-methylphenazine-1-carbonyl)amino]ethyl-[2-[2-[(9-methylphenazine-1-carbonyl)amino]ethylamino]ethyl]ammonium

SMILES c1cc(c2c(c1)nc3cccc(c3n2)C)C(=O)NCCNCC[NH2+]CCNC(=O)c4cccc5c4nc6c(cccc6n5)C

Canonical_SMILES O=C(c1cccc2c1nc1c(C)cccc1n2)NCCNCC[NH2+]CCNC(=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)/p+1/fC34H35N8O2/h35,37-38H/q+1

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)/p+1

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:28,27,4,3,2,1,8,7,6,5,12,11,10,9,34,33,32,31,30,29,16,15,14,13,20,19,18,17,24,23,22,21,26,25,42,41,40,39,36,35,38,37,44,43/rA:79nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s42;/rC:;-8.6709,9.0185,0;5.2158,.0003,0;-6.0628,13.5353,0;0,1.0056,0;-7.8,8.5157,0;5.2154,1.0084,0;-5.1899,13.0309,0;.8679,-.4978,0;-8.6681,10.019,0;4.3422,-.5013,0;-6.934,13.0296,0;.8679,1.5134,0;-6.9263,9.0134,0;4.3415,1.5149,0;-5.1882,12.0209,0;1.7371,0,0;-7.8024,10.5228,0;3.4738,-.0003,0;-6.9343,12.027,0;1.7358,1.0056,0;-6.9321,10.0189,0;3.4735,1.0078,0;-6.0614,11.5227,0;.8679,2.5134,0;-6.0603,8.5134,0;4.3398,2.5149,0;-4.3231,11.5194,0;.0019,4.0134,0;-4.3283,8.5134,0;.0019,5.0134,0;-3.4622,8.0134,0;-.8642,6.5134,0;-1.7302,7.0134,0;2.6038,-.4989,0;-7.8011,11.5229,0;2.6012,1.5123,0;-6.0606,10.515,0;.0019,3.0134,0;-5.1943,9.0134,0;.0019,6.0134,0;-2.5962,7.5134,0;1.7339,3.0134,0;-6.0603,7.5134,0;-.4327,-.2506,0;-9.1043,8.7691,0;5.6486,-.2501,0;-6.0633,14.0353,0;-.4337,1.2543,0;-7.8015,8.0157,0;5.6486,1.2581,0;-4.7571,13.2812,0;.8677,-.9978,0;-9.1012,10.2689,0;4.3417,-1.0013,0;-7.3672,13.2791,0;3.8398,2.514,0;4.8398,2.5158,0;4.3389,3.0149,0;-4.5738,11.0868,0;-4.0723,11.952,0;-3.8905,11.2686,0;.5019,4.0134,0;-.4981,4.0134,0;-4.5783,8.0804,0;-4.0783,8.9464,0;-.4981,5.0134,0;.5019,5.0134,0;-3.2122,8.4464,0;-3.7122,7.5804,0;-.6142,6.9464,0;-1.1142,6.0804,0;-1.9802,6.5804,0;-1.4802,7.4464,0;-.4311,2.7634,0;-5.1943,9.5134,0;.4349,6.2634,0;-2.3462,7.9464,0;-2.8462,7.0804,0;

Duplicates DB06364_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06364_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06364_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06364_p7.sdf

Formula	C₃₄H₃₅N₈O₂
MW	587.7
InChIKey	SFOADSRLCHRTKT-UACMXGEGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	79
Number_Heavy_Atoms	44
Number_Rings	6
Number_Bonds	84
Rotat_Bonds	13
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	4.65
logP	3.9817
PSA	138.4
MR	173.988
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	226.33979
PM7_Total_Energy_ev	-6720.55544
PM7_Electronic_Energy_ev	-66302.91833
PM7_Dipole_Debye	18.45301
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.406
PM7_LUMO_Energy_ev	-4.559
PM7_COSMO_Area_square_ang	600.9
PM7_COSMO_Volue_cubic_ang	706.98
PM7_Electron_Affinity_ev	4.559
PM7_Ionization_Energy_ev	10.406
PM7_Energy_Gap_ev	5.847
PM7_Global_Hardness_ev	2.9235
PM7_Global_Softness_ev	0.34205575508807934
PM7_Chemical_Potential_ev	-7.4825
PM7_Electronigativity_ev	7.4825
PM7_Back_Donation_Energy_ev	-0.730875
PM7_Electrophilicity_ev	9.57547567128442
OPENEYE_Name	2-[(9-methylphenazine-1-carbonyl)amino]ethyl-[2-[2-[(9-methylphenazine-1-carbonyl)amino]ethylamino]ethyl]ammonium
SMILES	c1cc(c2c(c1)nc3cccc(c3n2)C)C(=O)NCCNCC[NH2+]CCNC(=O)c4cccc5c4nc6c(cccc6n5)C
Canonical_SMILES	O=C(c1cccc2c1nc1c(C)cccc1n2)NCCNCC[NH2+]CCNC(=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)/p+1/fC34H35N8O2/h35,37-38H/q+1
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)/p+1
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:28,27,4,3,2,1,8,7,6,5,12,11,10,9,34,33,32,31,30,29,16,15,14,13,20,19,18,17,24,23,22,21,26,25,42,41,40,39,36,35,38,37,44,43/rA:79nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s42;/rC:;-8.6709,9.0185,0;5.2158,.0003,0;-6.0628,13.5353,0;0,1.0056,0;-7.8,8.5157,0;5.2154,1.0084,0;-5.1899,13.0309,0;.8679,-.4978,0;-8.6681,10.019,0;4.3422,-.5013,0;-6.934,13.0296,0;.8679,1.5134,0;-6.9263,9.0134,0;4.3415,1.5149,0;-5.1882,12.0209,0;1.7371,0,0;-7.8024,10.5228,0;3.4738,-.0003,0;-6.9343,12.027,0;1.7358,1.0056,0;-6.9321,10.0189,0;3.4735,1.0078,0;-6.0614,11.5227,0;.8679,2.5134,0;-6.0603,8.5134,0;4.3398,2.5149,0;-4.3231,11.5194,0;.0019,4.0134,0;-4.3283,8.5134,0;.0019,5.0134,0;-3.4622,8.0134,0;-.8642,6.5134,0;-1.7302,7.0134,0;2.6038,-.4989,0;-7.8011,11.5229,0;2.6012,1.5123,0;-6.0606,10.515,0;.0019,3.0134,0;-5.1943,9.0134,0;.0019,6.0134,0;-2.5962,7.5134,0;1.7339,3.0134,0;-6.0603,7.5134,0;-.4327,-.2506,0;-9.1043,8.7691,0;5.6486,-.2501,0;-6.0633,14.0353,0;-.4337,1.2543,0;-7.8015,8.0157,0;5.6486,1.2581,0;-4.7571,13.2812,0;.8677,-.9978,0;-9.1012,10.2689,0;4.3417,-1.0013,0;-7.3672,13.2791,0;3.8398,2.514,0;4.8398,2.5158,0;4.3389,3.0149,0;-4.5738,11.0868,0;-4.0723,11.952,0;-3.8905,11.2686,0;.5019,4.0134,0;-.4981,4.0134,0;-4.5783,8.0804,0;-4.0783,8.9464,0;-.4981,5.0134,0;.5019,5.0134,0;-3.2122,8.4464,0;-3.7122,7.5804,0;-.6142,6.9464,0;-1.1142,6.0804,0;-1.9802,6.5804,0;-1.4802,7.4464,0;-.4311,2.7634,0;-5.1943,9.5134,0;.4349,6.2634,0;-2.3462,7.9464,0;-2.8462,7.0804,0;
Duplicates	DB06364_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06364_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06364_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06364_p7.sdf