CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05155_s0_p0 (5356)

Formula C₃₆H₄₉N₉O₄

MW 671.84

InChIKey DBOGGOVKHSCMNB-FCMZAKNYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 98

Number_Heavy_Atoms 49

Number_Rings 3

Number_Bonds 100

Rotat_Bonds 25

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 13

HB_Donor 7

HB_Acceptor 5

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 1.51

logP 4.8732

PSA 217.21

MR 188.517

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.06209

PM7_Total_Energy_ev -7941.18539

PM7_Electronic_Energy_ev -94504.69296

PM7_Dipole_Debye 5.12849

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.047

PM7_LUMO_Energy_ev -0.439

PM7_COSMO_Area_square_ang 636.25

PM7_COSMO_Volue_cubic_ang 899.64

PM7_Electron_Affinity_ev 0.439

PM7_Ionization_Energy_ev 9.047

PM7_Energy_Gap_ev 8.608

PM7_Global_Hardness_ev 4.304

PM7_Global_Softness_ev 0.23234200743494424

PM7_Chemical_Potential_ev -4.743

PM7_Electronigativity_ev 4.743

PM7_Back_Donation_Energy_ev -1.076

PM7_Electrophilicity_ev 2.613388592007435

OPENEYE_Name (2~{R})-2-[[(2~{R})-2-[[(2~{R})-2-amino-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-~{N}-[(1~{R})-4-guanidino-1-(4-pyridylmethylcarbamoyl)butyl]hexanamide

SMILES c1ccc(cc1)CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCc2ccncc2)CCCNC(=N)N)CCCC)Cc3ccccc3)N

Canonical_SMILES CCCC[C@H](C(=O)N[C@@H](C(=O)NCc1ccncc1)CCCNC(=N)N)NC(=O)[C@H](NC(=O)[C@@H](Cc1ccccc1)N)Cc1ccccc1

InChI 1/C36H49N9O4/c1-2-3-15-30(34(48)43-29(16-10-19-41-36(38)39)33(47)42-24-27-17-20-40-21-18-27)44-35(49)31(23-26-13-8-5-9-14-26)45-32(46)28(37)22-25-11-6-4-7-12-25/h4-9,11-14,17-18,20-21,28-31H,2-3,10,15-16,19,22-24,37H2,1H3,(H,42,47)(H,43,48)(H,44,49)(H,45,46)(H4,38,39,41)/f/h38,41-45H,39H2

InChI_3D 1S/C36H49N9O4/c1-2-3-15-30(34(48)43-29(16-10-19-41-36(38)39)33(47)42-24-27-17-20-40-21-18-27)44-35(49)31(23-26-13-8-5-9-14-26)45-32(46)28(37)22-25-11-6-4-7-12-25/h4-9,11-14,17-18,20-21,28-31H,2-3,10,15-16,19,22-24,37H2,1H3,(H,42,47)(H,43,48)(H,44,49)(H,45,46)(H4,38,39,41)/t28-,29-,30-,31-/m1/s1

AuxInfo 1/1/N:23,27,28,1,2,3,4,5,6,29,7,8,9,10,30,31,11,12,32,13,14,24,25,26,15,16,17,34,33,36,35,19,18,21,20,22,40,38,39,37,45,41,42,44,43,47,46,49,48/E:(6,7)(8,9)(11,12)(13,14)(17,18)(20,21)(38,39)/F:m/E:(6,7)(8,9)(11,12)(13,14)(17,18)(20,21)/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;d7s8;d9s10;s11d12;;;;;;;s15;s16;s17;s23;s27;;s28;s29;s29;s18s31;s19s24;s20s25;s21s30;s13d14;w22;s22;s34;s18s26;s21s33;s19s35;s20s36;s22s32;d18;d19;d20;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s36;s38;s39;s39;s40;s40;s41;s42;s43;s44;s45;/rC:10.3032,-3.8249,0;1.4755,-9.0764,0;9.4386,-3.3224,0;10.3061,-4.825,0;1.4725,-8.0763,0;2.34,-9.5789,0;8.5681,-3.825,0;9.4356,-5.3276,0;2.3431,-7.5737,0;3.2106,-9.0763,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;8.5622,-4.8301,0;3.2165,-8.0712,0;;.866,-2.5,0;5.9641,-6.3301,0;3.7321,-5.4641,0;1.7321,-3.7321,0;5.1962,1,0;-1.232,-6.5981,0;7.6962,-5.3301,0;4.7321,-7.1962,0;0,-1,0;-.366,-6.0981,0;.5,-5.5981,0;3.4641,-1,0;1.366,-5.0981,0;2.5981,-1.5,0;4.3301,-.5,0;1.7321,-2,0;6.8301,-5.8301,0;4.2321,-6.3301,0;2.2321,-4.5981,0;0,2.0104,0;4.3301,1.5,0;6.0622,1.5,0;7.3301,-6.6962,0;0,-2,0;2.2321,-2.866,0;5.0981,-5.8301,0;2.7321,-5.4641,0;5.1962,0,0;.866,-3.5,0;5.9641,-7.3301,0;4.2321,-4.5981,0;.7321,-3.7321,0;10.7362,-3.5749,0;1.0424,-9.3264,0;9.4394,-2.8224,0;10.7395,-5.0743,0;1.0392,-7.827,0;2.3393,-10.0789,0;8.1358,-3.5737,0;9.4371,-5.8275,0;2.3416,-7.0737,0;3.6429,-9.3276,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.482,-6.1651,0;-.982,-7.0311,0;-1.6651,-6.8481,0;7.4462,-4.8971,0;7.9462,-5.7631,0;5.1651,-6.9462,0;4.9821,-7.6292,0;-.5,-1,0;.5,-1,0;-.116,-6.5311,0;-.616,-5.6651,0;.75,-6.0311,0;.25,-5.1651,0;3.2141,-.567,0;3.7141,-1.433,0;1.616,-5.5311,0;1.116,-4.6651,0;2.3481,-1.067,0;2.8481,-1.933,0;4.0801,-.067,0;4.5801,-.933,0;1.4821,-1.567,0;6.5801,-5.3971,0;3.799,-6.5801,0;2.6651,-4.3481,0;3.8971,1.25,0;6.0622,2,0;6.4952,1.25,0;7.0801,-7.1292,0;7.8301,-6.6962,0;-.433,-2.25,0;2.7321,-2.866,0;5.0981,-5.3301,0;2.4821,-5.8971,0;5.6292,-.25,0;

Duplicates DB05155_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05155_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05155_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05155_s0_p0.sdf

Formula	C₃₆H₄₉N₉O₄
MW	671.84
InChIKey	DBOGGOVKHSCMNB-FCMZAKNYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	98
Number_Heavy_Atoms	49
Number_Rings	3
Number_Bonds	100
Rotat_Bonds	25
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	13
HB_Donor	7
HB_Acceptor	5
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	1.51
logP	4.8732
PSA	217.21
MR	188.517
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.06209
PM7_Total_Energy_ev	-7941.18539
PM7_Electronic_Energy_ev	-94504.69296
PM7_Dipole_Debye	5.12849
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.047
PM7_LUMO_Energy_ev	-0.439
PM7_COSMO_Area_square_ang	636.25
PM7_COSMO_Volue_cubic_ang	899.64
PM7_Electron_Affinity_ev	0.439
PM7_Ionization_Energy_ev	9.047
PM7_Energy_Gap_ev	8.608
PM7_Global_Hardness_ev	4.304
PM7_Global_Softness_ev	0.23234200743494424
PM7_Chemical_Potential_ev	-4.743
PM7_Electronigativity_ev	4.743
PM7_Back_Donation_Energy_ev	-1.076
PM7_Electrophilicity_ev	2.613388592007435
OPENEYE_Name	(2~{R})-2-[[(2~{R})-2-[[(2~{R})-2-amino-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-~{N}-[(1~{R})-4-guanidino-1-(4-pyridylmethylcarbamoyl)butyl]hexanamide
SMILES	c1ccc(cc1)CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCc2ccncc2)CCCNC(=N)N)CCCC)Cc3ccccc3)N
Canonical_SMILES	CCCC[C@H](C(=O)N[C@@H](C(=O)NCc1ccncc1)CCCNC(=N)N)NC(=O)[C@H](NC(=O)[C@@H](Cc1ccccc1)N)Cc1ccccc1
InChI	1/C36H49N9O4/c1-2-3-15-30(34(48)43-29(16-10-19-41-36(38)39)33(47)42-24-27-17-20-40-21-18-27)44-35(49)31(23-26-13-8-5-9-14-26)45-32(46)28(37)22-25-11-6-4-7-12-25/h4-9,11-14,17-18,20-21,28-31H,2-3,10,15-16,19,22-24,37H2,1H3,(H,42,47)(H,43,48)(H,44,49)(H,45,46)(H4,38,39,41)/f/h38,41-45H,39H2
InChI_3D	1S/C36H49N9O4/c1-2-3-15-30(34(48)43-29(16-10-19-41-36(38)39)33(47)42-24-27-17-20-40-21-18-27)44-35(49)31(23-26-13-8-5-9-14-26)45-32(46)28(37)22-25-11-6-4-7-12-25/h4-9,11-14,17-18,20-21,28-31H,2-3,10,15-16,19,22-24,37H2,1H3,(H,42,47)(H,43,48)(H,44,49)(H,45,46)(H4,38,39,41)/t28-,29-,30-,31-/m1/s1
AuxInfo	1/1/N:23,27,28,1,2,3,4,5,6,29,7,8,9,10,30,31,11,12,32,13,14,24,25,26,15,16,17,34,33,36,35,19,18,21,20,22,40,38,39,37,45,41,42,44,43,47,46,49,48/E:(6,7)(8,9)(11,12)(13,14)(17,18)(20,21)(38,39)/F:m/E:(6,7)(8,9)(11,12)(13,14)(17,18)(20,21)/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;d7s8;d9s10;s11d12;;;;;;;s15;s16;s17;s23;s27;;s28;s29;s29;s18s31;s19s24;s20s25;s21s30;s13d14;w22;s22;s34;s18s26;s21s33;s19s35;s20s36;s22s32;d18;d19;d20;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s36;s38;s39;s39;s40;s40;s41;s42;s43;s44;s45;/rC:10.3032,-3.8249,0;1.4755,-9.0764,0;9.4386,-3.3224,0;10.3061,-4.825,0;1.4725,-8.0763,0;2.34,-9.5789,0;8.5681,-3.825,0;9.4356,-5.3276,0;2.3431,-7.5737,0;3.2106,-9.0763,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;8.5622,-4.8301,0;3.2165,-8.0712,0;;.866,-2.5,0;5.9641,-6.3301,0;3.7321,-5.4641,0;1.7321,-3.7321,0;5.1962,1,0;-1.232,-6.5981,0;7.6962,-5.3301,0;4.7321,-7.1962,0;0,-1,0;-.366,-6.0981,0;.5,-5.5981,0;3.4641,-1,0;1.366,-5.0981,0;2.5981,-1.5,0;4.3301,-.5,0;1.7321,-2,0;6.8301,-5.8301,0;4.2321,-6.3301,0;2.2321,-4.5981,0;0,2.0104,0;4.3301,1.5,0;6.0622,1.5,0;7.3301,-6.6962,0;0,-2,0;2.2321,-2.866,0;5.0981,-5.8301,0;2.7321,-5.4641,0;5.1962,0,0;.866,-3.5,0;5.9641,-7.3301,0;4.2321,-4.5981,0;.7321,-3.7321,0;10.7362,-3.5749,0;1.0424,-9.3264,0;9.4394,-2.8224,0;10.7395,-5.0743,0;1.0392,-7.827,0;2.3393,-10.0789,0;8.1358,-3.5737,0;9.4371,-5.8275,0;2.3416,-7.0737,0;3.6429,-9.3276,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.482,-6.1651,0;-.982,-7.0311,0;-1.6651,-6.8481,0;7.4462,-4.8971,0;7.9462,-5.7631,0;5.1651,-6.9462,0;4.9821,-7.6292,0;-.5,-1,0;.5,-1,0;-.116,-6.5311,0;-.616,-5.6651,0;.75,-6.0311,0;.25,-5.1651,0;3.2141,-.567,0;3.7141,-1.433,0;1.616,-5.5311,0;1.116,-4.6651,0;2.3481,-1.067,0;2.8481,-1.933,0;4.0801,-.067,0;4.5801,-.933,0;1.4821,-1.567,0;6.5801,-5.3971,0;3.799,-6.5801,0;2.6651,-4.3481,0;3.8971,1.25,0;6.0622,2,0;6.4952,1.25,0;7.0801,-7.1292,0;7.8301,-6.6962,0;-.433,-2.25,0;2.7321,-2.866,0;5.0981,-5.3301,0;2.4821,-5.8971,0;5.6292,-.25,0;
Duplicates	DB05155_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05155_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05155_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05155_s0_p0.sdf