CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07005_p7 (6345)

Formula C₂₂H₂₉N₅O₂

MW 395.5

InChIKey VZFTWWJAUZOJDH-LCPZWNLDNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 58

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.65

logP 1.7741

PSA 129.09

MR 118.442

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 289.3557

PM7_Total_Energy_ev -4601.51478

PM7_Electronic_Energy_ev -39681.76483

PM7_Dipole_Debye 20.26165

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.819

PM7_LUMO_Energy_ev -6.475

PM7_COSMO_Area_square_ang 423.2

PM7_COSMO_Volue_cubic_ang 499.94

PM7_Electron_Affinity_ev 6.475

PM7_Ionization_Energy_ev 13.819

PM7_Energy_Gap_ev 7.344

PM7_Global_Hardness_ev 3.672

PM7_Global_Softness_ev 0.27233115468409586

PM7_Chemical_Potential_ev -10.147

PM7_Electronigativity_ev 10.147

PM7_Back_Donation_Energy_ev -0.918

PM7_Electrophilicity_ev 14.0198269335512

OPENEYE_Name [(1~{R})-2-[(2~{S})-2-[[4-[amino(azaniumylidene)methyl]phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-benzyl-2-oxo-ethyl]ammonium

SMILES c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NCc3ccc(cc3)C(=[NH2+])N)[NH3+]

Canonical_SMILES O=C([C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)[NH3+])NCc1ccc(cc1)C(=[NH2])N

InChI 1/C22H27N5O2/c23-18(13-15-5-2-1-3-6-15)22(29)27-12-4-7-19(27)21(28)26-14-16-8-10-17(11-9-16)20(24)25/h1-3,5-6,8-11,18-19H,4,7,12-14,23H2,(H3,24,25)(H,26,28)/p+2/fC22H29N5O2/h23,26H,24-25H2/q+2

InChI_3D 1S/C22H28N5O2/c23-18(13-15-5-2-1-3-6-15)22(29)27-12-4-7-19(27)21(28)26-14-16-8-10-17(11-9-16)20(24)25/h1-3,5-6,8-11,18-19H,4,7,12-14,23-25H2,(H,26,28)/p+1/t18-,19+/m1/s1

AuxInfo 1/1/N:1,2,3,16,6,7,17,8,9,4,5,18,20,21,11,12,10,22,19,13,14,15,25,24,27,26,23,28,29/E:(2,3)(5,6)(8,9)(10,11)(24,25)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCNNN+NN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;;;;s16;s16;s14s17;s11;s12;s15s20;s15s18s19;s13;s22;s14s21;d13;d14;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s20;s20;s21;s21;s22;s24;s24;s25;s25;s26;s27;s25;s27;/rC:1.6324,6.5174,0;.6323,6.5188,0;2.1362,5.6536,0;5.866,-2.9838,0;6.5745,-1.4,0;.1311,5.6475,0;1.635,4.7823,0;4.9485,-2.5733,0;5.6569,-.9895,0;6.6744,-2.395,0;.6298,4.7749,0;4.8392,-1.5741,0;7.5872,-2.8033,0;2.9108,.2372,0;.4993,2.5426,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.1312,3.9081,0;3.9264,-1.1658,0;-.3675,3.0413,0;.5008,1.5426,0;8.3973,-2.217,0;-1.2343,3.54,0;3.0136,-.7575,0;7.69,-3.798,0;3.7208,.8236,0;1.3645,3.0439,0;1.8817,6.9508,0;.3823,6.9518,0;2.6362,5.6551,0;5.9182,-3.481,0;6.9799,-1.1074,0;-.3689,5.6482,0;1.8869,4.3504,0;4.5443,-2.8677,0;5.607,-.492,0;.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;-.3022,4.1574,0;.5646,3.6587,0;3.7222,-1.6222,0;4.1306,-.7094,0;-.6169,2.6079,0;8.3459,-1.7196,0;8.8537,-2.4211,0;-.985,3.9733,0;-1.4836,3.1066,0;2.6085,-1.0507,0;8.1465,-4.0022,0;-1.6677,3.7893,0;7.285,-4.0912,0;

Duplicates DB07005_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07005_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07005_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07005_p7.sdf

Formula	C₂₂H₂₉N₅O₂
MW	395.5
InChIKey	VZFTWWJAUZOJDH-LCPZWNLDNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	58
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.65
logP	1.7741
PSA	129.09
MR	118.442
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	289.3557
PM7_Total_Energy_ev	-4601.51478
PM7_Electronic_Energy_ev	-39681.76483
PM7_Dipole_Debye	20.26165
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.819
PM7_LUMO_Energy_ev	-6.475
PM7_COSMO_Area_square_ang	423.2
PM7_COSMO_Volue_cubic_ang	499.94
PM7_Electron_Affinity_ev	6.475
PM7_Ionization_Energy_ev	13.819
PM7_Energy_Gap_ev	7.344
PM7_Global_Hardness_ev	3.672
PM7_Global_Softness_ev	0.27233115468409586
PM7_Chemical_Potential_ev	-10.147
PM7_Electronigativity_ev	10.147
PM7_Back_Donation_Energy_ev	-0.918
PM7_Electrophilicity_ev	14.0198269335512
OPENEYE_Name	[(1~{R})-2-[(2~{S})-2-[[4-[amino(azaniumylidene)methyl]phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-benzyl-2-oxo-ethyl]ammonium
SMILES	c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NCc3ccc(cc3)C(=[NH2+])N)[NH3+]
Canonical_SMILES	O=C([C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)[NH3+])NCc1ccc(cc1)C(=[NH2])N
InChI	1/C22H27N5O2/c23-18(13-15-5-2-1-3-6-15)22(29)27-12-4-7-19(27)21(28)26-14-16-8-10-17(11-9-16)20(24)25/h1-3,5-6,8-11,18-19H,4,7,12-14,23H2,(H3,24,25)(H,26,28)/p+2/fC22H29N5O2/h23,26H,24-25H2/q+2
InChI_3D	1S/C22H28N5O2/c23-18(13-15-5-2-1-3-6-15)22(29)27-12-4-7-19(27)21(28)26-14-16-8-10-17(11-9-16)20(24)25/h1-3,5-6,8-11,18-19H,4,7,12-14,23-25H2,(H,26,28)/p+1/t18-,19+/m1/s1
AuxInfo	1/1/N:1,2,3,16,6,7,17,8,9,4,5,18,20,21,11,12,10,22,19,13,14,15,25,24,27,26,23,28,29/E:(2,3)(5,6)(8,9)(10,11)(24,25)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCNNN+NN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;;;;s16;s16;s14s17;s11;s12;s15s20;s15s18s19;s13;s22;s14s21;d13;d14;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s20;s20;s21;s21;s22;s24;s24;s25;s25;s26;s27;s25;s27;/rC:1.6324,6.5174,0;.6323,6.5188,0;2.1362,5.6536,0;5.866,-2.9838,0;6.5745,-1.4,0;.1311,5.6475,0;1.635,4.7823,0;4.9485,-2.5733,0;5.6569,-.9895,0;6.6744,-2.395,0;.6298,4.7749,0;4.8392,-1.5741,0;7.5872,-2.8033,0;2.9108,.2372,0;.4993,2.5426,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.1312,3.9081,0;3.9264,-1.1658,0;-.3675,3.0413,0;.5008,1.5426,0;8.3973,-2.217,0;-1.2343,3.54,0;3.0136,-.7575,0;7.69,-3.798,0;3.7208,.8236,0;1.3645,3.0439,0;1.8817,6.9508,0;.3823,6.9518,0;2.6362,5.6551,0;5.9182,-3.481,0;6.9799,-1.1074,0;-.3689,5.6482,0;1.8869,4.3504,0;4.5443,-2.8677,0;5.607,-.492,0;.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;-.3022,4.1574,0;.5646,3.6587,0;3.7222,-1.6222,0;4.1306,-.7094,0;-.6169,2.6079,0;8.3459,-1.7196,0;8.8537,-2.4211,0;-.985,3.9733,0;-1.4836,3.1066,0;2.6085,-1.0507,0;8.1465,-4.0022,0;-1.6677,3.7893,0;7.285,-4.0912,0;
Duplicates	DB07005_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07005_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07005_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07005_p7.sdf