CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06853_s0_p0 (6171)

Formula C₂₂H₃₃N₅O₂

MW 399.54

InChIKey BYTJPDBCLWUEBU-VXADFDTPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.77

logP 3.41

PSA 111.31

MR 118.556

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.4149

PM7_Total_Energy_ev -4669.76136

PM7_Electronic_Energy_ev -44788.82115

PM7_Dipole_Debye 8.01728

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.063

PM7_LUMO_Energy_ev -0.695

PM7_COSMO_Area_square_ang 389.94

PM7_COSMO_Volue_cubic_ang 518.83

PM7_Electron_Affinity_ev 0.695

PM7_Ionization_Energy_ev 9.063

PM7_Energy_Gap_ev 8.368

PM7_Global_Hardness_ev 4.184

PM7_Global_Softness_ev 0.2390057361376673

PM7_Chemical_Potential_ev -4.879

PM7_Electronigativity_ev 4.879

PM7_Back_Donation_Energy_ev -1.046

PM7_Electrophilicity_ev 2.844722872848948

OPENEYE_Name (2~{S})-~{N}-[(4-carbamimidoylphenyl)methyl]-1-[2-(cycloheptylamino)acetyl]pyrrolidine-2-carboxamide

SMILES c1cc(ccc1C(=N)N)CNC(=O)C2CCCN2C(=O)CNC3CCCCCC3

Canonical_SMILES O=C([C@@H]1CCCN1C(=O)CNC1CCCCCC1)NCc1ccc(cc1)C(=N)N

InChI 1/C22H33N5O2/c23-21(24)17-11-9-16(10-12-17)14-26-22(29)19-8-5-13-27(19)20(28)15-25-18-6-3-1-2-4-7-18/h9-12,18-19,25H,1-8,13-15H2,(H3,23,24)(H,26,29)/f/h23,26H,24H2

InChI_3D 1S/C22H33N5O2/c23-21(24)17-11-9-16(10-12-17)14-26-22(29)19-8-5-13-27(19)20(28)15-25-18-6-3-1-2-4-7-18/h9-12,18-19,25H,1-8,13-15H2,(H3,23,24)(H,26,29)/t19-/m0/s1

AuxInfo 1/1/N:10,11,12,13,14,16,17,15,3,4,1,2,18,21,22,6,5,20,19,9,7,8,23,25,27,26,24,29,28/E:(1,2)(3,4)(6,7)(9,10)(11,12)(23,24)/F:m/E:(1,2)(3,4)(6,7)(9,10)(11,12)/rA:62cCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s10;s10;s11;;s14;s12;s13;s14;s8s15;s16s17;s6;s9;w7;s9s18s19;s7;s8s21;s20s22;d8;d9;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s22;s22;s23;s25;s25;s26;s27;/rC:5.8887,-1.0964,0;6.5971,.4873,0;4.9711,-.686,0;5.6795,.8978,0;6.697,-.5077,0;4.8618,.3132,0;7.6099,-.916,0;2.2261,.5435,0;.4993,2.5426,0;-5.0001,2.4869,0;-4.8505,3.4757,0;-4.3136,1.7501,0;-3.9799,3.9817,0;;1.0015,0,0;-3.3103,1.8284,0;-3.0437,3.6216,0;-.3065,.9518,0;1.3133,.9518,0;-2.7485,2.6626,0;3.949,.7215,0;-.3675,3.0413,0;8.4199,-.3296,0;.5008,1.5426,0;7.7127,-1.9107,0;3.0362,1.1299,0;-1.2343,3.54,0;2.3289,-.4512,0;1.3645,3.0439,0;5.9408,-1.5937,0;7.0025,.7799,0;4.5669,-.9804,0;5.6296,1.3953,0;-5.2812,2.0735,0;-5.4655,2.6695,0;-5.3491,3.438,0;-4.9987,3.9532,0;-4.165,1.2727,0;-4.7461,1.4991,0;-4.3215,4.3468,0;-3.7005,4.3963,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-2.844,1.6479,0;-3.3829,1.3336,0;-2.9714,4.1164,0;-2.5452,3.6599,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;-2.4071,2.2973,0;3.7448,.2651,0;4.1532,1.1779,0;-.1182,3.4747,0;-.6169,2.6079,0;8.8763,-.5338,0;7.3076,-2.2039,0;8.1691,-2.1149,0;2.9848,1.6272,0;-1.2351,4.0399,0;

Duplicates DB06853_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06853_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06853_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06853_s0_p0.sdf

Formula	C₂₂H₃₃N₅O₂
MW	399.54
InChIKey	BYTJPDBCLWUEBU-VXADFDTPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.77
logP	3.41
PSA	111.31
MR	118.556
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.4149
PM7_Total_Energy_ev	-4669.76136
PM7_Electronic_Energy_ev	-44788.82115
PM7_Dipole_Debye	8.01728
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.063
PM7_LUMO_Energy_ev	-0.695
PM7_COSMO_Area_square_ang	389.94
PM7_COSMO_Volue_cubic_ang	518.83
PM7_Electron_Affinity_ev	0.695
PM7_Ionization_Energy_ev	9.063
PM7_Energy_Gap_ev	8.368
PM7_Global_Hardness_ev	4.184
PM7_Global_Softness_ev	0.2390057361376673
PM7_Chemical_Potential_ev	-4.879
PM7_Electronigativity_ev	4.879
PM7_Back_Donation_Energy_ev	-1.046
PM7_Electrophilicity_ev	2.844722872848948
OPENEYE_Name	(2~{S})-~{N}-[(4-carbamimidoylphenyl)methyl]-1-[2-(cycloheptylamino)acetyl]pyrrolidine-2-carboxamide
SMILES	c1cc(ccc1C(=N)N)CNC(=O)C2CCCN2C(=O)CNC3CCCCCC3
Canonical_SMILES	O=C([C@@H]1CCCN1C(=O)CNC1CCCCCC1)NCc1ccc(cc1)C(=N)N
InChI	1/C22H33N5O2/c23-21(24)17-11-9-16(10-12-17)14-26-22(29)19-8-5-13-27(19)20(28)15-25-18-6-3-1-2-4-7-18/h9-12,18-19,25H,1-8,13-15H2,(H3,23,24)(H,26,29)/f/h23,26H,24H2
InChI_3D	1S/C22H33N5O2/c23-21(24)17-11-9-16(10-12-17)14-26-22(29)19-8-5-13-27(19)20(28)15-25-18-6-3-1-2-4-7-18/h9-12,18-19,25H,1-8,13-15H2,(H3,23,24)(H,26,29)/t19-/m0/s1
AuxInfo	1/1/N:10,11,12,13,14,16,17,15,3,4,1,2,18,21,22,6,5,20,19,9,7,8,23,25,27,26,24,29,28/E:(1,2)(3,4)(6,7)(9,10)(11,12)(23,24)/F:m/E:(1,2)(3,4)(6,7)(9,10)(11,12)/rA:62cCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s10;s10;s11;;s14;s12;s13;s14;s8s15;s16s17;s6;s9;w7;s9s18s19;s7;s8s21;s20s22;d8;d9;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s22;s22;s23;s25;s25;s26;s27;/rC:5.8887,-1.0964,0;6.5971,.4873,0;4.9711,-.686,0;5.6795,.8978,0;6.697,-.5077,0;4.8618,.3132,0;7.6099,-.916,0;2.2261,.5435,0;.4993,2.5426,0;-5.0001,2.4869,0;-4.8505,3.4757,0;-4.3136,1.7501,0;-3.9799,3.9817,0;;1.0015,0,0;-3.3103,1.8284,0;-3.0437,3.6216,0;-.3065,.9518,0;1.3133,.9518,0;-2.7485,2.6626,0;3.949,.7215,0;-.3675,3.0413,0;8.4199,-.3296,0;.5008,1.5426,0;7.7127,-1.9107,0;3.0362,1.1299,0;-1.2343,3.54,0;2.3289,-.4512,0;1.3645,3.0439,0;5.9408,-1.5937,0;7.0025,.7799,0;4.5669,-.9804,0;5.6296,1.3953,0;-5.2812,2.0735,0;-5.4655,2.6695,0;-5.3491,3.438,0;-4.9987,3.9532,0;-4.165,1.2727,0;-4.7461,1.4991,0;-4.3215,4.3468,0;-3.7005,4.3963,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-2.844,1.6479,0;-3.3829,1.3336,0;-2.9714,4.1164,0;-2.5452,3.6599,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;-2.4071,2.2973,0;3.7448,.2651,0;4.1532,1.1779,0;-.1182,3.4747,0;-.6169,2.6079,0;8.8763,-.5338,0;7.3076,-2.2039,0;8.1691,-2.1149,0;2.9848,1.6272,0;-1.2351,4.0399,0;
Duplicates	DB06853_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06853_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06853_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06853_s0_p0.sdf