CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06841_p0 (6154)

Formula C₂₁H₃₄ClN₆O₃

MW 453.99

InChIKey DVFLYEYCMMLBTQ-YLQXLSCKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 66

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 9

HB_Donor 5

HB_Acceptor 3

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.42

logP 0.6981

PSA 161.68

MR 125.627

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 27.59856

PM7_Total_Energy_ev -5302.84271

PM7_Electronic_Energy_ev -47898.59492

PM7_Dipole_Debye 14.21

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.511

PM7_LUMO_Energy_ev -3.374

PM7_COSMO_Area_square_ang 472.16

PM7_COSMO_Volue_cubic_ang 561.77

PM7_Electron_Affinity_ev 3.374

PM7_Ionization_Energy_ev 10.511

PM7_Energy_Gap_ev 7.137

PM7_Global_Hardness_ev 3.5685

PM7_Global_Softness_ev 0.28022978842650975

PM7_Chemical_Potential_ev -6.9425

PM7_Electronigativity_ev 6.9425

PM7_Back_Donation_Energy_ev -0.892125

PM7_Electrophilicity_ev 6.753300581476811

OPENEYE_Name [(1~{R})-1-benzyl-2-[(2~{S})-2-[[(1~{S})-1-[(1~{S})-2-chloro-1-hydroxy-ethyl]-4-guanidino-butyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-ethyl]ammonium

SMILES c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NC(CCCN=C(N)N)C(CCl)O)[NH3+]

Canonical_SMILES ClC[C@H]([C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)[NH3+])CCCN=C(N)N)O

InChI 1/C21H33ClN6O3/c22-13-18(29)16(8-4-10-26-21(24)25)27-19(30)17-9-5-11-28(17)20(31)15(23)12-14-6-2-1-3-7-14/h1-3,6-7,15-18,29H,4-5,8-13,23H2,(H,27,30)(H4,24,25,26)/p+1/fC21H34ClN6O3/h23,27H,24-25H2/q+1

InChI_3D 1S/C21H33ClN6O3/c22-13-18(29)16(8-4-10-26-21(24)25)27-19(30)17-9-5-11-28(17)20(31)15(23)12-14-6-2-1-3-7-14/h1-3,6-7,15-18,29H,4-5,8-13,23H2,(H,27,30)(H4,24,25,26)/p+1/t15-,16+,17+,18-/m1/s1

AuxInfo 1/1/N:1,2,3,15,10,4,5,16,11,17,12,14,18,6,19,20,13,21,7,8,9,31,27,24,25,22,26,23,30,28,29/E:(2,3)(6,7)(24,25)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s10;s10;s7s11;s6;;s15;s15;;s8s14;s16;s18s20;d9s17;s8s12s13;s9;s9;s7s20;s19;d7;d8;s21;s18;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s24;s24;s25;s25;s26;s27;s27;s27;s30;/rC:1.6324,6.5174,0;2.1362,5.6536,0;.6323,6.5188,0;1.635,4.7823,0;.1311,5.6475,0;.6298,4.7749,0;2.2261,.5435,0;.4993,2.5426,0;.6138,-4.6137,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.1312,3.9081,0;2.4251,-2.6852,0;2.8334,-1.7724,0;2.0168,-3.5981,0;5.0674,-1.6762,0;-.3675,3.0413,0;3.2418,-.8596,0;4.1546,-1.2679,0;1.6085,-4.5109,0;.5008,1.5426,0;.0274,-3.8037,0;.2054,-5.5265,0;2.3289,-.4512,0;-1.2343,3.54,0;3.0362,1.1299,0;1.3645,3.0439,0;4.5629,-.355,0;5.9803,-2.0845,0;1.8817,6.9508,0;2.6362,5.6551,0;.3823,6.9518,0;1.8869,4.3504,0;-.3689,5.6482,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;.5646,3.6587,0;-.3022,4.1574,0;1.9687,-2.4811,0;2.8815,-2.8894,0;3.2899,-1.9766,0;2.377,-1.5682,0;1.5604,-3.3939,0;2.4732,-3.8022,0;4.8633,-2.1326,0;5.2716,-1.2198,0;-.6169,2.6079,0;3.4459,-.4031,0;3.9504,-1.7243,0;-.47,-3.8551,0;.2316,-3.3472,0;-.2919,-5.5779,0;.4986,-5.9316,0;1.9239,-.7444,0;-1.6677,3.7893,0;-.985,3.9733,0;-1.4836,3.1066,0;5.0603,-.3036,0;

Duplicates DB06841_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06841_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06841_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06841_p0.sdf

Formula	C₂₁H₃₄ClN₆O₃
MW	453.99
InChIKey	DVFLYEYCMMLBTQ-YLQXLSCKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	66
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	9
HB_Donor	5
HB_Acceptor	3
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.42
logP	0.6981
PSA	161.68
MR	125.627
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	27.59856
PM7_Total_Energy_ev	-5302.84271
PM7_Electronic_Energy_ev	-47898.59492
PM7_Dipole_Debye	14.21
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.511
PM7_LUMO_Energy_ev	-3.374
PM7_COSMO_Area_square_ang	472.16
PM7_COSMO_Volue_cubic_ang	561.77
PM7_Electron_Affinity_ev	3.374
PM7_Ionization_Energy_ev	10.511
PM7_Energy_Gap_ev	7.137
PM7_Global_Hardness_ev	3.5685
PM7_Global_Softness_ev	0.28022978842650975
PM7_Chemical_Potential_ev	-6.9425
PM7_Electronigativity_ev	6.9425
PM7_Back_Donation_Energy_ev	-0.892125
PM7_Electrophilicity_ev	6.753300581476811
OPENEYE_Name	[(1~{R})-1-benzyl-2-[(2~{S})-2-[[(1~{S})-1-[(1~{S})-2-chloro-1-hydroxy-ethyl]-4-guanidino-butyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-ethyl]ammonium
SMILES	c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NC(CCCN=C(N)N)C(CCl)O)[NH3+]
Canonical_SMILES	ClC[C@H]([C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)[NH3+])CCCN=C(N)N)O
InChI	1/C21H33ClN6O3/c22-13-18(29)16(8-4-10-26-21(24)25)27-19(30)17-9-5-11-28(17)20(31)15(23)12-14-6-2-1-3-7-14/h1-3,6-7,15-18,29H,4-5,8-13,23H2,(H,27,30)(H4,24,25,26)/p+1/fC21H34ClN6O3/h23,27H,24-25H2/q+1
InChI_3D	1S/C21H33ClN6O3/c22-13-18(29)16(8-4-10-26-21(24)25)27-19(30)17-9-5-11-28(17)20(31)15(23)12-14-6-2-1-3-7-14/h1-3,6-7,15-18,29H,4-5,8-13,23H2,(H,27,30)(H4,24,25,26)/p+1/t15-,16+,17+,18-/m1/s1
AuxInfo	1/1/N:1,2,3,15,10,4,5,16,11,17,12,14,18,6,19,20,13,21,7,8,9,31,27,24,25,22,26,23,30,28,29/E:(2,3)(6,7)(24,25)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s10;s10;s7s11;s6;;s15;s15;;s8s14;s16;s18s20;d9s17;s8s12s13;s9;s9;s7s20;s19;d7;d8;s21;s18;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s24;s24;s25;s25;s26;s27;s27;s27;s30;/rC:1.6324,6.5174,0;2.1362,5.6536,0;.6323,6.5188,0;1.635,4.7823,0;.1311,5.6475,0;.6298,4.7749,0;2.2261,.5435,0;.4993,2.5426,0;.6138,-4.6137,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.1312,3.9081,0;2.4251,-2.6852,0;2.8334,-1.7724,0;2.0168,-3.5981,0;5.0674,-1.6762,0;-.3675,3.0413,0;3.2418,-.8596,0;4.1546,-1.2679,0;1.6085,-4.5109,0;.5008,1.5426,0;.0274,-3.8037,0;.2054,-5.5265,0;2.3289,-.4512,0;-1.2343,3.54,0;3.0362,1.1299,0;1.3645,3.0439,0;4.5629,-.355,0;5.9803,-2.0845,0;1.8817,6.9508,0;2.6362,5.6551,0;.3823,6.9518,0;1.8869,4.3504,0;-.3689,5.6482,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;.5646,3.6587,0;-.3022,4.1574,0;1.9687,-2.4811,0;2.8815,-2.8894,0;3.2899,-1.9766,0;2.377,-1.5682,0;1.5604,-3.3939,0;2.4732,-3.8022,0;4.8633,-2.1326,0;5.2716,-1.2198,0;-.6169,2.6079,0;3.4459,-.4031,0;3.9504,-1.7243,0;-.47,-3.8551,0;.2316,-3.3472,0;-.2919,-5.5779,0;.4986,-5.9316,0;1.9239,-.7444,0;-1.6677,3.7893,0;-.985,3.9733,0;-1.4836,3.1066,0;5.0603,-.3036,0;
Duplicates	DB06841_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06841_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06841_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06841_p0.sdf