CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105205_p7 (5400)

Formula C₂₀H₃₂N₆O₃

MW 404.51

InChIKey HGZDLWBCOWFXST-CRHORSHANA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 61

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 62

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 9

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.16

logP 0.5928

PSA 158.98

MR 116.12

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 232.43515

PM7_Total_Energy_ev -4877.87512

PM7_Electronic_Energy_ev -42156.62774

PM7_Dipole_Debye 17.12064

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.057

PM7_LUMO_Energy_ev -5.526

PM7_COSMO_Area_square_ang 441.05

PM7_COSMO_Volue_cubic_ang 514.43

PM7_Electron_Affinity_ev 5.526

PM7_Ionization_Energy_ev 14.057

PM7_Energy_Gap_ev 8.531

PM7_Global_Hardness_ev 4.2655

PM7_Global_Softness_ev 0.23443910444262103

PM7_Chemical_Potential_ev -9.7915

PM7_Electronigativity_ev 9.7915

PM7_Back_Donation_Energy_ev -1.066375

PM7_Electrophilicity_ev 11.238245487047239

OPENEYE_Name diaminomethylene-[(4~{S})-4-[[(2~{S})-1-[(2~{R})-2-(methylammonio)-2-phenyl-acetyl]pyrrolidine-2-carbonyl]amino]-5-oxo-pentyl]ammonium

SMILES c1ccc(cc1)C(C(=O)N2CCCC2C(=O)NC(C=O)CCC[NH+]=C(N)N)[NH2+]C

Canonical_SMILES O=C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](c1ccccc1)[NH2+]C)CCC[NH]=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)/p+2/fC20H32N6O3/h23-25H,21-22H2/q+2

InChI_3D 1S/C20H31N6O3/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/h2-4,7-8,13,15-17,23-24H,5-6,9-12,21-22H2,1H3,(H,25,28)/p+1/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:61cCCCCCCCCCCCCCCCCCCCCN+NNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;s26;/rC:-3.627,4.9165,0;-2.7632,5.4203,0;-3.6284,3.9165,0;-1.8919,4.9191,0;-2.7571,3.4152,0;-1.8844,3.914,0;5.5465,.007,0;2.9108,.2372,0;.4993,2.5426,0;5.6806,4.8767,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.6298,4.7749,0;5.4503,2.241,0;5.042,1.3281,0;5.8586,3.1538,0;-.3675,3.0413,0;4.6336,.4153,0;6.2669,4.0666,0;.5008,1.5426,0;6.0889,5.7895,0;4.6859,4.7739,0;3.7208,.8236,0;.1312,3.9081,0;6.3565,.5933,0;3.0136,-.7575,0;1.3645,3.0439,0;-4.0604,5.1658,0;-2.7647,5.9203,0;-4.0614,3.6664,0;-1.46,5.171,0;-2.7578,2.9152,0;5.5979,-.4904,0;.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;.1964,5.0242,0;1.0632,4.5255,0;.8792,5.2082,0;5.9067,2.0368,0;4.9939,2.4451,0;5.4984,1.124,0;4.5855,1.5323,0;6.315,2.9496,0;5.4022,3.358,0;-.6169,2.6079,0;4.4295,-.0411,0;5.7957,6.1945,0;6.5862,5.8409,0;4.3927,5.1789,0;4.4817,4.3175,0;3.6694,1.321,0;.5646,3.6587,0;6.7643,4.118,0;-.3022,4.1574,0;

Duplicates CHEMBL105205_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105205_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105205_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105205_p7.sdf

Formula	C₂₀H₃₂N₆O₃
MW	404.51
InChIKey	HGZDLWBCOWFXST-CRHORSHANA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	61
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	62
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	9
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.16
logP	0.5928
PSA	158.98
MR	116.12
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	232.43515
PM7_Total_Energy_ev	-4877.87512
PM7_Electronic_Energy_ev	-42156.62774
PM7_Dipole_Debye	17.12064
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.057
PM7_LUMO_Energy_ev	-5.526
PM7_COSMO_Area_square_ang	441.05
PM7_COSMO_Volue_cubic_ang	514.43
PM7_Electron_Affinity_ev	5.526
PM7_Ionization_Energy_ev	14.057
PM7_Energy_Gap_ev	8.531
PM7_Global_Hardness_ev	4.2655
PM7_Global_Softness_ev	0.23443910444262103
PM7_Chemical_Potential_ev	-9.7915
PM7_Electronigativity_ev	9.7915
PM7_Back_Donation_Energy_ev	-1.066375
PM7_Electrophilicity_ev	11.238245487047239
OPENEYE_Name	diaminomethylene-[(4~{S})-4-[[(2~{S})-1-[(2~{R})-2-(methylammonio)-2-phenyl-acetyl]pyrrolidine-2-carbonyl]amino]-5-oxo-pentyl]ammonium
SMILES	c1ccc(cc1)C(C(=O)N2CCCC2C(=O)NC(C=O)CCC[NH+]=C(N)N)[NH2+]C
Canonical_SMILES	O=C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](c1ccccc1)[NH2+]C)CCC[NH]=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)/p+2/fC20H32N6O3/h23-25H,21-22H2/q+2
InChI_3D	1S/C20H31N6O3/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/h2-4,7-8,13,15-17,23-24H,5-6,9-12,21-22H2,1H3,(H,25,28)/p+1/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:61cCCCCCCCCCCCCCCCCCCCCN+NNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;s26;/rC:-3.627,4.9165,0;-2.7632,5.4203,0;-3.6284,3.9165,0;-1.8919,4.9191,0;-2.7571,3.4152,0;-1.8844,3.914,0;5.5465,.007,0;2.9108,.2372,0;.4993,2.5426,0;5.6806,4.8767,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.6298,4.7749,0;5.4503,2.241,0;5.042,1.3281,0;5.8586,3.1538,0;-.3675,3.0413,0;4.6336,.4153,0;6.2669,4.0666,0;.5008,1.5426,0;6.0889,5.7895,0;4.6859,4.7739,0;3.7208,.8236,0;.1312,3.9081,0;6.3565,.5933,0;3.0136,-.7575,0;1.3645,3.0439,0;-4.0604,5.1658,0;-2.7647,5.9203,0;-4.0614,3.6664,0;-1.46,5.171,0;-2.7578,2.9152,0;5.5979,-.4904,0;.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;.1964,5.0242,0;1.0632,4.5255,0;.8792,5.2082,0;5.9067,2.0368,0;4.9939,2.4451,0;5.4984,1.124,0;4.5855,1.5323,0;6.315,2.9496,0;5.4022,3.358,0;-.6169,2.6079,0;4.4295,-.0411,0;5.7957,6.1945,0;6.5862,5.8409,0;4.3927,5.1789,0;4.4817,4.3175,0;3.6694,1.321,0;.5646,3.6587,0;6.7643,4.118,0;-.3022,4.1574,0;
Duplicates	CHEMBL105205_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105205_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105205_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105205_p7.sdf