CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102552_s0_p0 (2696)

Formula C₂₁H₃₀N₆O₃

MW 414.51

InChIKey WXVYOXMMXUJYLQ-NLGYKYHNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 9

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.79

logP 1.4874

PSA 140.41

MR 120.666

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.60675

PM7_Total_Energy_ev -4987.00766

PM7_Electronic_Energy_ev -45009.8749

PM7_Dipole_Debye 11.00572

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.704

PM7_LUMO_Energy_ev -0.026

PM7_COSMO_Area_square_ang 427.01

PM7_COSMO_Volue_cubic_ang 518.7

PM7_Electron_Affinity_ev 0.026

PM7_Ionization_Energy_ev 8.704

PM7_Energy_Gap_ev 8.678

PM7_Global_Hardness_ev 4.339

PM7_Global_Softness_ev 0.23046784973496198

PM7_Chemical_Potential_ev -4.365

PM7_Electronigativity_ev 4.365

PM7_Back_Donation_Energy_ev -1.08475

PM7_Electrophilicity_ev 2.1955778981332106

OPENEYE_Name (2~{S})-~{N}-[(1~{S})-1-formyl-4-guanidino-butyl]-1-[(3~{R})-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxamide

SMILES c1ccc2c(c1)CC(NC2)C(=O)N3CCCC3C(=O)NC(C=O)CCCNC(=N)N

Canonical_SMILES O=C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1NCc2c(C1)cccc2)CCCNC(=N)N

InChI 1/C21H30N6O3/c22-21(23)24-9-3-7-16(13-28)26-19(29)18-8-4-10-27(18)20(30)17-11-14-5-1-2-6-15(14)12-25-17/h1-2,5-6,13,16-18,25H,3-4,7-12H2,(H,26,29)(H4,22,23,24)/f/h22,24,26H,23H2

InChI_3D 1S/C21H30N6O3/c22-21(23)24-9-3-7-16(13-28)26-19(29)18-8-4-10-27(18)20(30)17-11-14-5-1-2-6-15(14)12-25-17/h1-2,5-6,13,16-18,25H,3-4,7-12H2,(H,26,29)(H4,22,23,24)/t16-,17+,18-/m0/s1

AuxInfo 1/1/N:1,2,18,13,3,4,19,14,20,15,11,12,7,5,6,21,16,17,9,8,10,22,25,27,23,26,24,28,30,29/E:(22,23)/F:m/rA:60cCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s5;s6;;s13;s13;s8s11;s9s14;;s18;s18;s7s19;w10;s12s16;s8s15s17;s10;s9s21;s10s20;d7;d8;d9;s1;s2;s3;s4;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s25;s25;s26;s27;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;10.7103,1.5527,0;5.2055,.2877,0;8.5331,.0495,0;7.7084,5.3895,0;2.6039,-.5053,0;2.6125,1.5125,0;6.4421,-1.9893,0;7.2136,-1.3507,0;5.5991,-1.4516,0;3.4805,-.0073,0;6.8469,-.4187,0;9.2117,3.2123,0;9.4792,2.2488,0;8.9442,4.1759,0;9.7468,1.2852,0;7.0077,4.6761,0;3.4848,1.0014,0;5.8443,-.4817,0;7.4409,6.3531,0;8.7832,1.0177,0;8.6767,5.1394,0;10.9604,2.521,0;5.5523,1.2256,0;9.2466,-.6512,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;11.067,1.2024,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;6.7992,-2.3394,0;6.131,-2.3807,0;7.657,-1.1196,0;7.4901,-1.7673,0;5.3767,-1.8993,0;5.1302,-1.2781,0;3.6487,-.4782,0;6.7639,.0744,0;8.7299,3.0786,0;9.6935,3.3461,0;9.961,2.3825,0;8.9975,2.115,0;8.4624,4.0421,0;9.426,4.3096,0;9.8805,.8034,0;7.1415,4.1943,0;3.9191,1.2491,0;6.9568,6.4781,0;7.7913,6.7098,0;8.4265,1.368,0;9.027,5.4962,0;

Duplicates CHEMBL102552_s0_p0;CHEMBL2370424_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102552_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102552_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102552_s0_p0.sdf

Formula	C₂₁H₃₀N₆O₃
MW	414.51
InChIKey	WXVYOXMMXUJYLQ-NLGYKYHNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	9
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.79
logP	1.4874
PSA	140.41
MR	120.666
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.60675
PM7_Total_Energy_ev	-4987.00766
PM7_Electronic_Energy_ev	-45009.8749
PM7_Dipole_Debye	11.00572
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.704
PM7_LUMO_Energy_ev	-0.026
PM7_COSMO_Area_square_ang	427.01
PM7_COSMO_Volue_cubic_ang	518.7
PM7_Electron_Affinity_ev	0.026
PM7_Ionization_Energy_ev	8.704
PM7_Energy_Gap_ev	8.678
PM7_Global_Hardness_ev	4.339
PM7_Global_Softness_ev	0.23046784973496198
PM7_Chemical_Potential_ev	-4.365
PM7_Electronigativity_ev	4.365
PM7_Back_Donation_Energy_ev	-1.08475
PM7_Electrophilicity_ev	2.1955778981332106
OPENEYE_Name	(2~{S})-~{N}-[(1~{S})-1-formyl-4-guanidino-butyl]-1-[(3~{R})-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxamide
SMILES	c1ccc2c(c1)CC(NC2)C(=O)N3CCCC3C(=O)NC(C=O)CCCNC(=N)N
Canonical_SMILES	O=C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1NCc2c(C1)cccc2)CCCNC(=N)N
InChI	1/C21H30N6O3/c22-21(23)24-9-3-7-16(13-28)26-19(29)18-8-4-10-27(18)20(30)17-11-14-5-1-2-6-15(14)12-25-17/h1-2,5-6,13,16-18,25H,3-4,7-12H2,(H,26,29)(H4,22,23,24)/f/h22,24,26H,23H2
InChI_3D	1S/C21H30N6O3/c22-21(23)24-9-3-7-16(13-28)26-19(29)18-8-4-10-27(18)20(30)17-11-14-5-1-2-6-15(14)12-25-17/h1-2,5-6,13,16-18,25H,3-4,7-12H2,(H,26,29)(H4,22,23,24)/t16-,17+,18-/m0/s1
AuxInfo	1/1/N:1,2,18,13,3,4,19,14,20,15,11,12,7,5,6,21,16,17,9,8,10,22,25,27,23,26,24,28,30,29/E:(22,23)/F:m/rA:60cCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s5;s6;;s13;s13;s8s11;s9s14;;s18;s18;s7s19;w10;s12s16;s8s15s17;s10;s9s21;s10s20;d7;d8;d9;s1;s2;s3;s4;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s25;s25;s26;s27;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;10.7103,1.5527,0;5.2055,.2877,0;8.5331,.0495,0;7.7084,5.3895,0;2.6039,-.5053,0;2.6125,1.5125,0;6.4421,-1.9893,0;7.2136,-1.3507,0;5.5991,-1.4516,0;3.4805,-.0073,0;6.8469,-.4187,0;9.2117,3.2123,0;9.4792,2.2488,0;8.9442,4.1759,0;9.7468,1.2852,0;7.0077,4.6761,0;3.4848,1.0014,0;5.8443,-.4817,0;7.4409,6.3531,0;8.7832,1.0177,0;8.6767,5.1394,0;10.9604,2.521,0;5.5523,1.2256,0;9.2466,-.6512,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;11.067,1.2024,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;6.7992,-2.3394,0;6.131,-2.3807,0;7.657,-1.1196,0;7.4901,-1.7673,0;5.3767,-1.8993,0;5.1302,-1.2781,0;3.6487,-.4782,0;6.7639,.0744,0;8.7299,3.0786,0;9.6935,3.3461,0;9.961,2.3825,0;8.9975,2.115,0;8.4624,4.0421,0;9.426,4.3096,0;9.8805,.8034,0;7.1415,4.1943,0;3.9191,1.2491,0;6.9568,6.4781,0;7.7913,6.7098,0;8.4265,1.368,0;9.027,5.4962,0;
Duplicates	CHEMBL102552_s0_p0;CHEMBL2370424_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102552_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102552_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102552_s0_p0.sdf