CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06996_s0_p7 (6337)

Formula C₁₉H₃₁N₅O₂

MW 361.49

InChIKey XFNMDMGNNKIXBT-OEELNAHJNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 57

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 58

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 0.51

logP 1.5775

PSA 129.09

MR 108.376

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 247.9619

PM7_Total_Energy_ev -4260.68106

PM7_Electronic_Energy_ev -35810.60795

PM7_Dipole_Debye 19.75159

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.484

PM7_LUMO_Energy_ev -6.685

PM7_COSMO_Area_square_ang 405.41

PM7_COSMO_Volue_cubic_ang 464.75

PM7_Electron_Affinity_ev 6.685

PM7_Ionization_Energy_ev 14.484

PM7_Energy_Gap_ev 7.799

PM7_Global_Hardness_ev 3.8995

PM7_Global_Softness_ev 0.25644313373509425

PM7_Chemical_Potential_ev -10.5845

PM7_Electronigativity_ev 10.5845

PM7_Back_Donation_Energy_ev -0.974875

PM7_Electrophilicity_ev 14.364872451596359

OPENEYE_Name [(1~{R})-1-[(2~{S})-2-[[4-[amino(azaniumylidene)methyl]phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-3-methyl-butyl]ammonium

SMILES c1cc(ccc1C(=[NH2+])N)CNC(=O)C2CCCN2C(=O)C(CC(C)C)[NH3+]

Canonical_SMILES CC(C[C@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(cc1)C(=[NH2])N)[NH3+])C

InChI 1/C19H29N5O2/c1-12(2)10-15(20)19(26)24-9-3-4-16(24)18(25)23-11-13-5-7-14(8-6-13)17(21)22/h5-8,12,15-16H,3-4,9-11,20H2,1-2H3,(H3,21,22)(H,23,25)/p+2/fC19H31N5O2/h20,23H,21-22H2/q+2

InChI_3D 1S/C19H30N5O2/c1-12(2)10-15(20)19(26)24-9-3-4-16(24)18(25)23-11-13-5-7-14(8-6-13)17(21)22/h5-8,12,15-16H,3-4,9-11,20-22H2,1-2H3,(H,23,25)/p+1/t15-,16+/m1/s1

AuxInfo 1/1/N:14,15,10,11,3,4,1,2,12,17,16,19,6,5,18,13,7,8,9,23,20,22,24,21,25,26/E:(1,2)(5,6)(7,8)(21,22)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCN+NNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s10;s10;s8s11;;;s6;;s9s17;s14s15s17;d7;s9s12s13;s7;s18;s8s16;d8;d9;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;s20;s22;s22;s23;s23;s24;s20;s23;/rC:5.866,-2.9838,0;6.5745,-1.4,0;4.9485,-2.5733,0;5.6569,-.9895,0;6.6744,-2.395,0;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;-.237,5.2735,0;1.1285,5.6416,0;3.9264,-1.1658,0;.1312,3.9081,0;-.3675,3.0413,0;.6298,4.7749,0;7.69,-3.798,0;.5008,1.5426,0;8.3973,-2.217,0;-1.2343,3.54,0;3.0136,-.7575,0;3.7208,.8236,0;1.3645,3.0439,0;5.9182,-3.481,0;6.9799,-1.1074,0;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;-.4863,4.8401,0;.0124,5.7069,0;-.6703,5.5229,0;.6951,5.891,0;1.3778,6.075,0;1.5619,5.3923,0;3.7222,-1.6222,0;4.1306,-.7094,0;-.3022,4.1574,0;.5646,3.6587,0;-.6169,2.6079,0;1.0632,4.5255,0;8.1465,-4.0022,0;8.3459,-1.7196,0;8.8537,-2.4211,0;-.985,3.9733,0;-1.4836,3.1066,0;2.6085,-1.0507,0;7.285,-4.0912,0;-1.6677,3.7893,0;

Duplicates DB06996_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06996_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06996_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06996_s0_p7.sdf

Formula	C₁₉H₃₁N₅O₂
MW	361.49
InChIKey	XFNMDMGNNKIXBT-OEELNAHJNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	57
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	58
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	0.51
logP	1.5775
PSA	129.09
MR	108.376
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	247.9619
PM7_Total_Energy_ev	-4260.68106
PM7_Electronic_Energy_ev	-35810.60795
PM7_Dipole_Debye	19.75159
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.484
PM7_LUMO_Energy_ev	-6.685
PM7_COSMO_Area_square_ang	405.41
PM7_COSMO_Volue_cubic_ang	464.75
PM7_Electron_Affinity_ev	6.685
PM7_Ionization_Energy_ev	14.484
PM7_Energy_Gap_ev	7.799
PM7_Global_Hardness_ev	3.8995
PM7_Global_Softness_ev	0.25644313373509425
PM7_Chemical_Potential_ev	-10.5845
PM7_Electronigativity_ev	10.5845
PM7_Back_Donation_Energy_ev	-0.974875
PM7_Electrophilicity_ev	14.364872451596359
OPENEYE_Name	[(1~{R})-1-[(2~{S})-2-[[4-[amino(azaniumylidene)methyl]phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-3-methyl-butyl]ammonium
SMILES	c1cc(ccc1C(=[NH2+])N)CNC(=O)C2CCCN2C(=O)C(CC(C)C)[NH3+]
Canonical_SMILES	CC(C[C@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(cc1)C(=[NH2])N)[NH3+])C
InChI	1/C19H29N5O2/c1-12(2)10-15(20)19(26)24-9-3-4-16(24)18(25)23-11-13-5-7-14(8-6-13)17(21)22/h5-8,12,15-16H,3-4,9-11,20H2,1-2H3,(H3,21,22)(H,23,25)/p+2/fC19H31N5O2/h20,23H,21-22H2/q+2
InChI_3D	1S/C19H30N5O2/c1-12(2)10-15(20)19(26)24-9-3-4-16(24)18(25)23-11-13-5-7-14(8-6-13)17(21)22/h5-8,12,15-16H,3-4,9-11,20-22H2,1-2H3,(H,23,25)/p+1/t15-,16+/m1/s1
AuxInfo	1/1/N:14,15,10,11,3,4,1,2,12,17,16,19,6,5,18,13,7,8,9,23,20,22,24,21,25,26/E:(1,2)(5,6)(7,8)(21,22)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCN+NNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s10;s10;s8s11;;;s6;;s9s17;s14s15s17;d7;s9s12s13;s7;s18;s8s16;d8;d9;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;s20;s22;s22;s23;s23;s24;s20;s23;/rC:5.866,-2.9838,0;6.5745,-1.4,0;4.9485,-2.5733,0;5.6569,-.9895,0;6.6744,-2.395,0;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;-.237,5.2735,0;1.1285,5.6416,0;3.9264,-1.1658,0;.1312,3.9081,0;-.3675,3.0413,0;.6298,4.7749,0;7.69,-3.798,0;.5008,1.5426,0;8.3973,-2.217,0;-1.2343,3.54,0;3.0136,-.7575,0;3.7208,.8236,0;1.3645,3.0439,0;5.9182,-3.481,0;6.9799,-1.1074,0;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;-.4863,4.8401,0;.0124,5.7069,0;-.6703,5.5229,0;.6951,5.891,0;1.3778,6.075,0;1.5619,5.3923,0;3.7222,-1.6222,0;4.1306,-.7094,0;-.3022,4.1574,0;.5646,3.6587,0;-.6169,2.6079,0;1.0632,4.5255,0;8.1465,-4.0022,0;8.3459,-1.7196,0;8.8537,-2.4211,0;-.985,3.9733,0;-1.4836,3.1066,0;2.6085,-1.0507,0;7.285,-4.0912,0;-1.6677,3.7893,0;
Duplicates	DB06996_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06996_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06996_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06996_s0_p7.sdf