CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06845_s0_p0 (6159)

Formula C₂₀H₂₉N₅O₂

MW 371.48

InChIKey WXYKSWZWRHMJTE-JXYMVSTRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 58

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 0.78

logP 2.6298

PSA 111.31

MR 108.942

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.3781

PM7_Total_Energy_ev -4370.01272

PM7_Electronic_Energy_ev -36412.93426

PM7_Dipole_Debye 8.95331

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.116

PM7_LUMO_Energy_ev -0.301

PM7_COSMO_Area_square_ang 409.31

PM7_COSMO_Volue_cubic_ang 466.14

PM7_Electron_Affinity_ev 0.301

PM7_Ionization_Energy_ev 9.116

PM7_Energy_Gap_ev 8.815

PM7_Global_Hardness_ev 4.4075

PM7_Global_Softness_ev 0.22688598979013047

PM7_Chemical_Potential_ev -4.7085

PM7_Electronigativity_ev 4.7085

PM7_Back_Donation_Energy_ev -1.101875

PM7_Electrophilicity_ev 2.5150280487804877

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

SMILES c1cc(ccc1C(=N)N)CNC(=O)C2CCCN2C(=O)CNC3CCCC3

Canonical_SMILES O=C([C@@H]1CCCN1C(=O)CNC1CCCC1)NCc1ccc(cc1)C(=N)N

InChI 1/C20H29N5O2/c21-19(22)15-9-7-14(8-10-15)12-24-20(27)17-6-3-11-25(17)18(26)13-23-16-4-1-2-5-16/h7-10,16-17,23H,1-6,11-13H2,(H3,21,22)(H,24,27)/f/h21,24H,22H2

InChI_3D 1S/C20H29N5O2/c21-19(22)15-9-7-14(8-10-15)12-24-20(27)17-6-3-11-25(17)18(26)13-23-16-4-1-2-5-16/h7-10,16-17,23H,1-6,11-13H2,(H3,21,22)(H,24,27)/t17-/m0/s1

AuxInfo 1/1/N:10,11,12,14,15,13,3,4,1,2,16,19,20,6,5,18,17,9,7,8,21,23,25,24,22,27,26/E:(1,2)(4,5)(7,8)(9,10)(21,22)/F:m/E:(1,2)(4,5)(7,8)(9,10)/rA:56cCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s10;;s12;s10;s11;s12;s8s13;s14s15;s6;s9;w7;s9s16s17;s7;s8s19;s18s20;d8;d9;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s20;s20;s21;s23;s23;s24;s25;/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;-4.1505,3.4696,0;-4.3589,2.4899,0;;1.0015,0,0;-3.1548,3.5764,0;-3.4881,1.9892,0;-.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;-4.6478,3.5215,0;-4.1512,3.9696,0;-4.5617,2.0329,0;-4.8345,2.6441,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-3.2594,4.0653,0;-2.6793,3.7311,0;-3.1151,1.6562,0;-3.7808,1.5838,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;-2.4532,2.2592,0;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 DB06845_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06845_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06845_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06845_s0_p0.sdf

Formula	C₂₀H₂₉N₅O₂
MW	371.48
InChIKey	WXYKSWZWRHMJTE-JXYMVSTRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	58
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	0.78
logP	2.6298
PSA	111.31
MR	108.942
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.3781
PM7_Total_Energy_ev	-4370.01272
PM7_Electronic_Energy_ev	-36412.93426
PM7_Dipole_Debye	8.95331
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.116
PM7_LUMO_Energy_ev	-0.301
PM7_COSMO_Area_square_ang	409.31
PM7_COSMO_Volue_cubic_ang	466.14
PM7_Electron_Affinity_ev	0.301
PM7_Ionization_Energy_ev	9.116
PM7_Energy_Gap_ev	8.815
PM7_Global_Hardness_ev	4.4075
PM7_Global_Softness_ev	0.22688598979013047
PM7_Chemical_Potential_ev	-4.7085
PM7_Electronigativity_ev	4.7085
PM7_Back_Donation_Energy_ev	-1.101875
PM7_Electrophilicity_ev	2.5150280487804877
OPENEYE_Name	(2~{S})-~{N}-[(4-carbamimidoylphenyl)methyl]-1-[2-(cyclopentylamino)acetyl]pyrrolidine-2-carboxamide
SMILES	c1cc(ccc1C(=N)N)CNC(=O)C2CCCN2C(=O)CNC3CCCC3
Canonical_SMILES	O=C([C@@H]1CCCN1C(=O)CNC1CCCC1)NCc1ccc(cc1)C(=N)N
InChI	1/C20H29N5O2/c21-19(22)15-9-7-14(8-10-15)12-24-20(27)17-6-3-11-25(17)18(26)13-23-16-4-1-2-5-16/h7-10,16-17,23H,1-6,11-13H2,(H3,21,22)(H,24,27)/f/h21,24H,22H2
InChI_3D	1S/C20H29N5O2/c21-19(22)15-9-7-14(8-10-15)12-24-20(27)17-6-3-11-25(17)18(26)13-23-16-4-1-2-5-16/h7-10,16-17,23H,1-6,11-13H2,(H3,21,22)(H,24,27)/t17-/m0/s1
AuxInfo	1/1/N:10,11,12,14,15,13,3,4,1,2,16,19,20,6,5,18,17,9,7,8,21,23,25,24,22,27,26/E:(1,2)(4,5)(7,8)(9,10)(21,22)/F:m/E:(1,2)(4,5)(7,8)(9,10)/rA:56cCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s10;;s12;s10;s11;s12;s8s13;s14s15;s6;s9;w7;s9s16s17;s7;s8s19;s18s20;d8;d9;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s20;s20;s21;s23;s23;s24;s25;/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;-4.1505,3.4696,0;-4.3589,2.4899,0;;1.0015,0,0;-3.1548,3.5764,0;-3.4881,1.9892,0;-.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;-4.6478,3.5215,0;-4.1512,3.9696,0;-4.5617,2.0329,0;-4.8345,2.6441,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-3.2594,4.0653,0;-2.6793,3.7311,0;-3.1151,1.6562,0;-3.7808,1.5838,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;-2.4532,2.2592,0;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	DB06845_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06845_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06845_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06845_s0_p0.sdf