CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105205_p0 (5399)

Formula C₂₀H₃₀N₆O₃

MW 402.5

InChIKey HGZDLWBCOWFXST-JVPGYQSXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 60

Rotat_Bonds 12

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 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.16

logP 1.7957

PSA 142.91

MR 113.899

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.82832

PM7_Total_Energy_ev -4864.07498

PM7_Electronic_Energy_ev -43612.85353

PM7_Dipole_Debye 9.37576

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.663

PM7_LUMO_Energy_ev -0.039

PM7_COSMO_Area_square_ang 419.61

PM7_COSMO_Volue_cubic_ang 509.55

PM7_Electron_Affinity_ev 0.039

PM7_Ionization_Energy_ev 8.663

PM7_Energy_Gap_ev 8.624

PM7_Global_Hardness_ev 4.312

PM7_Global_Softness_ev 0.23191094619666047

PM7_Chemical_Potential_ev -4.351

PM7_Electronigativity_ev 4.351

PM7_Back_Donation_Energy_ev -1.078

PM7_Electrophilicity_ev 2.1951763682745824

OPENEYE_Name (2~{S})-~{N}-[(1~{S})-1-formyl-4-guanidino-butyl]-1-[(2~{R})-2-(methylamino)-2-phenyl-acetyl]pyrrolidine-2-carboxamide

SMILES c1ccc(cc1)C(C(=O)N2CCCC2C(=O)NC(C=O)CCCN=C(N)N)NC

Canonical_SMILES O=C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](c1ccccc1)NC)CCCN=C(N)N

InChI 1/C20H30N6O3/c1-23-17(14-7-3-2-4-8-14)19(29)26-12-6-10-16(26)18(28)25-15(13-27)9-5-11-24-20(21)22/h2-4,7-8,13,15-17,23H,5-6,9-12H2,1H3,(H,25,28)(H4,21,22,24)/f/h25H,21-22H2

InChI_3D 1S/C20H30N6O3/c1-23-17(14-7-3-2-4-8-14)19(29)26-12-6-10-16(26)18(28)25-15(13-27)9-5-11-24-20(21)22/h2-4,7-8,13,15-17,23H,5-6,9-12H2,1H3,(H,25,28)(H4,21,22,24)/t15-,16-,17+/m0/s1

AuxInfo 1/1/N:15,1,2,3,16,11,4,5,17,12,18,13,7,6,20,14,19,8,9,10,23,24,26,21,25,22,27,28,29/E:(3,4)(7,8)(21,22)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s11;s11;s8s12;;;s16;s16;s6s9;s7s17;d10s18;s9s13s14;s10;s10;s8s20;s15s19;d7;d8;d9;s1;s2;s3;s4;s5;s7;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s23;s23;s24;s24;s25;s26;/rC:-3.6281,5.6665,0;-2.7643,6.1703,0;-3.6295,4.6665,0;-1.893,5.6691,0;-2.7582,4.1652,0;-1.8855,4.664,0;3.8124,.0831,0;1.8142,1.8173,0;.4981,3.2926,0;6.7806,3.946,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.13,4.6596,0;5.0464,1.9478,0;4.1799,1.4487,0;5.913,2.4469,0;-.3687,3.7913,0;3.3133,.9497,0;6.7795,2.946,0;.5008,1.5426,0;7.6471,4.4451,0;5.9151,4.4469,0;2.8142,1.8162,0;.13,4.6581,0;4.8124,.082,0;1.3151,2.6838,0;1.3634,3.7939,0;-4.0615,5.9158,0;-2.7658,6.6703,0;-4.0625,4.4164,0;-1.4611,5.921,0;-2.7589,3.6652,0;3.5619,-.3496,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;1.1308,4.1596,0;1.1292,5.1596,0;1.63,4.6604,0;5.296,1.5145,0;4.7969,2.3811,0;4.4294,1.0155,0;3.9303,1.882,0;6.1625,2.0136,0;5.6634,2.8802,0;-.618,3.3579,0;2.88,.7001,0;8.0799,4.1946,0;7.6477,4.9451,0;5.9156,4.9469,0;5.4818,4.1974,0;3.0647,2.249,0;-.1206,5.0907,0;

Duplicates CHEMBL105205_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105205_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105205_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105205_p0.sdf

Formula	C₂₀H₃₀N₆O₃
MW	402.5
InChIKey	HGZDLWBCOWFXST-JVPGYQSXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	60
Rotat_Bonds	12
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	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.16
logP	1.7957
PSA	142.91
MR	113.899
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.82832
PM7_Total_Energy_ev	-4864.07498
PM7_Electronic_Energy_ev	-43612.85353
PM7_Dipole_Debye	9.37576
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.663
PM7_LUMO_Energy_ev	-0.039
PM7_COSMO_Area_square_ang	419.61
PM7_COSMO_Volue_cubic_ang	509.55
PM7_Electron_Affinity_ev	0.039
PM7_Ionization_Energy_ev	8.663
PM7_Energy_Gap_ev	8.624
PM7_Global_Hardness_ev	4.312
PM7_Global_Softness_ev	0.23191094619666047
PM7_Chemical_Potential_ev	-4.351
PM7_Electronigativity_ev	4.351
PM7_Back_Donation_Energy_ev	-1.078
PM7_Electrophilicity_ev	2.1951763682745824
OPENEYE_Name	(2~{S})-~{N}-[(1~{S})-1-formyl-4-guanidino-butyl]-1-[(2~{R})-2-(methylamino)-2-phenyl-acetyl]pyrrolidine-2-carboxamide
SMILES	c1ccc(cc1)C(C(=O)N2CCCC2C(=O)NC(C=O)CCCN=C(N)N)NC
Canonical_SMILES	O=C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](c1ccccc1)NC)CCCN=C(N)N
InChI	1/C20H30N6O3/c1-23-17(14-7-3-2-4-8-14)19(29)26-12-6-10-16(26)18(28)25-15(13-27)9-5-11-24-20(21)22/h2-4,7-8,13,15-17,23H,5-6,9-12H2,1H3,(H,25,28)(H4,21,22,24)/f/h25H,21-22H2
InChI_3D	1S/C20H30N6O3/c1-23-17(14-7-3-2-4-8-14)19(29)26-12-6-10-16(26)18(28)25-15(13-27)9-5-11-24-20(21)22/h2-4,7-8,13,15-17,23H,5-6,9-12H2,1H3,(H,25,28)(H4,21,22,24)/t15-,16-,17+/m0/s1
AuxInfo	1/1/N:15,1,2,3,16,11,4,5,17,12,18,13,7,6,20,14,19,8,9,10,23,24,26,21,25,22,27,28,29/E:(3,4)(7,8)(21,22)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s11;s11;s8s12;;;s16;s16;s6s9;s7s17;d10s18;s9s13s14;s10;s10;s8s20;s15s19;d7;d8;d9;s1;s2;s3;s4;s5;s7;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s23;s23;s24;s24;s25;s26;/rC:-3.6281,5.6665,0;-2.7643,6.1703,0;-3.6295,4.6665,0;-1.893,5.6691,0;-2.7582,4.1652,0;-1.8855,4.664,0;3.8124,.0831,0;1.8142,1.8173,0;.4981,3.2926,0;6.7806,3.946,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.13,4.6596,0;5.0464,1.9478,0;4.1799,1.4487,0;5.913,2.4469,0;-.3687,3.7913,0;3.3133,.9497,0;6.7795,2.946,0;.5008,1.5426,0;7.6471,4.4451,0;5.9151,4.4469,0;2.8142,1.8162,0;.13,4.6581,0;4.8124,.082,0;1.3151,2.6838,0;1.3634,3.7939,0;-4.0615,5.9158,0;-2.7658,6.6703,0;-4.0625,4.4164,0;-1.4611,5.921,0;-2.7589,3.6652,0;3.5619,-.3496,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;1.1308,4.1596,0;1.1292,5.1596,0;1.63,4.6604,0;5.296,1.5145,0;4.7969,2.3811,0;4.4294,1.0155,0;3.9303,1.882,0;6.1625,2.0136,0;5.6634,2.8802,0;-.618,3.3579,0;2.88,.7001,0;8.0799,4.1946,0;7.6477,4.9451,0;5.9156,4.9469,0;5.4818,4.1974,0;3.0647,2.249,0;-.1206,5.0907,0;
Duplicates	CHEMBL105205_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105205_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105205_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105205_p0.sdf