CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104305_p7 (4456)

Formula C₁₉H₃₀N₆O₃

MW 390.48

InChIKey GOZOOJYBIIQGLI-CISJUVEDNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 58

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 59

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 9

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.66

logP 0.6415

PSA 170.01

MR 111.218

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 235.37009

PM7_Total_Energy_ev -4728.03986

PM7_Electronic_Energy_ev -39653.43904

PM7_Dipole_Debye 16.20385

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.109

PM7_LUMO_Energy_ev -5.55

PM7_COSMO_Area_square_ang 424.55

PM7_COSMO_Volue_cubic_ang 490.53

PM7_Electron_Affinity_ev 5.55

PM7_Ionization_Energy_ev 14.109

PM7_Energy_Gap_ev 8.559

PM7_Global_Hardness_ev 4.2795

PM7_Global_Softness_ev 0.23367215796237878

PM7_Chemical_Potential_ev -9.8295

PM7_Electronigativity_ev 9.8295

PM7_Back_Donation_Energy_ev -1.069875

PM7_Electrophilicity_ev 11.288593322818086

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

SMILES c1ccc(cc1)C(C(=O)N2CCCC2C(=O)NC(C=O)CCC[NH+]=C(N)N)[NH3+]

Canonical_SMILES O=C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](c1ccccc1)[NH3+])CCC[NH]=C(N)N

InChI 1/C19H28N6O3/c20-16(13-6-2-1-3-7-13)18(28)25-11-5-9-15(25)17(27)24-14(12-26)8-4-10-23-19(21)22/h1-3,6-7,12,14-16H,4-5,8-11,20H2,(H,24,27)(H4,21,22,23)/p+2/fC19H30N6O3/h20,23-24H,21-22H2/q+2

InChI_3D 1S/C19H29N6O3/c20-16(13-6-2-1-3-7-13)18(28)25-11-5-9-15(25)17(27)24-14(12-26)8-4-10-23-19(21)22/h1-3,6-7,12,14-16,23H,4-5,8-11,20-22H2,(H,24,27)/p+1/t14-,15-,16+/m0/s1

AuxInfo 1/1/N:1,2,3,15,11,4,5,16,12,17,13,7,6,19,14,18,8,9,10,24,22,23,20,25,21,26,27,28/E:(2,3)(6,7)(21,22)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCN+NNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s11;s11;s8s12;;s15;s15;s6s9;s7s16;d10s17;s9s13s14;s10;s10;s18;s8s19;d7;d8;d9;s1;s2;s3;s4;s5;s7;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s18;s19;s22;s22;s23;s23;s24;s24;s25;s20;s24;/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;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;.1312,3.9081,0;3.7208,.8236,0;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;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;-.3022,4.1574,0;.5646,3.6587,0;3.6694,1.321,0;6.7643,4.118,0;.3805,4.3415,0;

Duplicates CHEMBL104305_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104305_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104305_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104305_p7.sdf

Formula	C₁₉H₃₀N₆O₃
MW	390.48
InChIKey	GOZOOJYBIIQGLI-CISJUVEDNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	58
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	59
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	9
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.66
logP	0.6415
PSA	170.01
MR	111.218
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	235.37009
PM7_Total_Energy_ev	-4728.03986
PM7_Electronic_Energy_ev	-39653.43904
PM7_Dipole_Debye	16.20385
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.109
PM7_LUMO_Energy_ev	-5.55
PM7_COSMO_Area_square_ang	424.55
PM7_COSMO_Volue_cubic_ang	490.53
PM7_Electron_Affinity_ev	5.55
PM7_Ionization_Energy_ev	14.109
PM7_Energy_Gap_ev	8.559
PM7_Global_Hardness_ev	4.2795
PM7_Global_Softness_ev	0.23367215796237878
PM7_Chemical_Potential_ev	-9.8295
PM7_Electronigativity_ev	9.8295
PM7_Back_Donation_Energy_ev	-1.069875
PM7_Electrophilicity_ev	11.288593322818086
OPENEYE_Name	[(4~{S})-4-[[(2~{S})-1-[(2~{R})-2-azaniumyl-2-phenyl-acetyl]pyrrolidine-2-carbonyl]amino]-5-oxo-pentyl]-(diaminomethylene)ammonium
SMILES	c1ccc(cc1)C(C(=O)N2CCCC2C(=O)NC(C=O)CCC[NH+]=C(N)N)[NH3+]
Canonical_SMILES	O=C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](c1ccccc1)[NH3+])CCC[NH]=C(N)N
InChI	1/C19H28N6O3/c20-16(13-6-2-1-3-7-13)18(28)25-11-5-9-15(25)17(27)24-14(12-26)8-4-10-23-19(21)22/h1-3,6-7,12,14-16H,4-5,8-11,20H2,(H,24,27)(H4,21,22,23)/p+2/fC19H30N6O3/h20,23-24H,21-22H2/q+2
InChI_3D	1S/C19H29N6O3/c20-16(13-6-2-1-3-7-13)18(28)25-11-5-9-15(25)17(27)24-14(12-26)8-4-10-23-19(21)22/h1-3,6-7,12,14-16,23H,4-5,8-11,20-22H2,(H,24,27)/p+1/t14-,15-,16+/m0/s1
AuxInfo	1/1/N:1,2,3,15,11,4,5,16,12,17,13,7,6,19,14,18,8,9,10,24,22,23,20,25,21,26,27,28/E:(2,3)(6,7)(21,22)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCN+NNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s11;s11;s8s12;;s15;s15;s6s9;s7s16;d10s17;s9s13s14;s10;s10;s18;s8s19;d7;d8;d9;s1;s2;s3;s4;s5;s7;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s18;s19;s22;s22;s23;s23;s24;s24;s25;s20;s24;/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;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;.1312,3.9081,0;3.7208,.8236,0;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;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;-.3022,4.1574,0;.5646,3.6587,0;3.6694,1.321,0;6.7643,4.118,0;.3805,4.3415,0;
Duplicates	CHEMBL104305_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104305_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104305_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104305_p7.sdf