CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104086_s0_p7 (4221)

Formula C₂₆H₃₀N₅O₄

MW 476.55

InChIKey GZRHUKXTLLQXOS-YEJVXHNINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 67

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.96

logP 2.4947

PSA 139.78

MR 135.953

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 67.14314

PM7_Total_Energy_ev -5704.03117

PM7_Electronic_Energy_ev -55270.05684

PM7_Dipole_Debye 11.41744

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.235

PM7_LUMO_Energy_ev -3.344

PM7_COSMO_Area_square_ang 442.14

PM7_COSMO_Volue_cubic_ang 595.28

PM7_Electron_Affinity_ev 3.344

PM7_Ionization_Energy_ev 11.235

PM7_Energy_Gap_ev 7.891

PM7_Global_Hardness_ev 3.9455

PM7_Global_Softness_ev 0.25345330122924853

PM7_Chemical_Potential_ev -7.2895

PM7_Electronigativity_ev 7.2895

PM7_Back_Donation_Energy_ev -0.986375

PM7_Electrophilicity_ev 6.733849987327335

OPENEYE_Name [amino-[(2~{S})-2-[[2-[[(1~{S})-2-methoxy-2-oxo-1-[[4-(2-phenylethynyl)phenyl]methyl]ethyl]amino]-2-oxo-ethyl]carbamoyl]pyrrolidin-1-yl]methylene]ammonium

SMILES C(#Cc1ccc(cc1)CC(C(=O)OC)NC(=O)CNC(=O)C2CCCN2C(=[NH2+])N)c3ccccc3

Canonical_SMILES COC(=O)[C@H](Cc1ccc(cc1)C#Cc1ccccc1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=[NH2])N

InChI 1/C26H29N5O4/c1-35-25(34)21(30-23(32)17-29-24(33)22-8-5-15-31(22)26(27)28)16-20-13-11-19(12-14-20)10-9-18-6-3-2-4-7-18/h2-4,6-7,11-14,21-22H,5,8,15-17H2,1H3,(H3,27,28)(H,29,33)(H,30,32)/p+1/fC26H30N5O4/h29-30H,27-28H2/q+1

InChI_3D 1S/C26H30N5O4/c1-35-25(34)21(30-23(32)17-29-24(33)22-8-5-15-31(22)26(27)28)16-20-13-11-19(12-14-20)10-9-18-6-3-2-4-7-18/h2-4,6-7,11-14,21-22H,5,8,15-17,27-28H2,1H3,(H,29,33)(H,30,32)/t21-,22-/m0/s1

AuxInfo 1/1/N:23,3,4,5,19,6,7,20,1,2,8,9,10,11,21,24,25,12,13,14,26,22,16,15,17,18,27,29,30,31,28,33,32,34,35/E:(3,4)(6,7)(11,12)(13,14)(27,28)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;;;d8;s9;s1d6s7;s2s8d9;s10d11;;;;;;s19;s19;s15s20;;s14;s16;s17s24;d18;s18s21s22;s18;s15s25;s16s26;d15;d16;d17;s17s23;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s25;s25;s26;s27;s29;s29;s30;s31;s27;/rC:11.3414,-5.4313,0;10.4286,-5.023,0;14.0894,-6.6606,0;13.9895,-5.6655,0;13.281,-7.2493,0;13.0719,-5.2551,0;12.3635,-6.8389,0;9.4158,-3.6197,0;8.7074,-5.2034,0;8.4982,-3.2092,0;7.7898,-4.793,0;12.2542,-5.8397,0;9.5157,-4.6147,0;7.6805,-3.7938,0;2.9108,.2372,0;4.8392,-1.5741,0;5.4465,-3.89,0;.4993,2.5426,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;4.0435,-4.9056,0;6.7677,-3.3855,0;3.9264,-1.1658,0;5.8549,-2.9771,0;1.3645,3.0439,0;.5008,1.5426,0;-.3675,3.0413,0;3.0136,-.7575,0;4.942,-2.5688,0;3.7208,.8236,0;5.6493,-.9877,0;6.0329,-4.7,0;4.4518,-3.9928,0;14.5458,-6.8647,0;14.3949,-5.3729,0;13.3332,-7.7466,0;13.022,-4.7576,0;11.9593,-7.1332,0;9.8212,-3.3271,0;8.7595,-5.7007,0;8.4483,-2.7117,0;7.3856,-5.0874,0;.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;4.4999,-5.1098,0;3.5871,-4.7015,0;3.8394,-5.362,0;6.9719,-2.9291,0;6.5635,-3.8419,0;4.1306,-.7094,0;3.7222,-1.6222,0;6.059,-2.5207,0;1.3638,3.5439,0;-.8001,2.7906,0;-.3683,3.5413,0;2.6085,-1.0507,0;4.537,-2.862,0;1.7979,2.7946,0;

Duplicates CHEMBL104086_s0_p7;CHEMBL320692_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104086_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104086_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104086_s0_p7.sdf

Formula	C₂₆H₃₀N₅O₄
MW	476.55
InChIKey	GZRHUKXTLLQXOS-YEJVXHNINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	67
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.96
logP	2.4947
PSA	139.78
MR	135.953
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	67.14314
PM7_Total_Energy_ev	-5704.03117
PM7_Electronic_Energy_ev	-55270.05684
PM7_Dipole_Debye	11.41744
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.235
PM7_LUMO_Energy_ev	-3.344
PM7_COSMO_Area_square_ang	442.14
PM7_COSMO_Volue_cubic_ang	595.28
PM7_Electron_Affinity_ev	3.344
PM7_Ionization_Energy_ev	11.235
PM7_Energy_Gap_ev	7.891
PM7_Global_Hardness_ev	3.9455
PM7_Global_Softness_ev	0.25345330122924853
PM7_Chemical_Potential_ev	-7.2895
PM7_Electronigativity_ev	7.2895
PM7_Back_Donation_Energy_ev	-0.986375
PM7_Electrophilicity_ev	6.733849987327335
OPENEYE_Name	[amino-[(2~{S})-2-[[2-[[(1~{S})-2-methoxy-2-oxo-1-[[4-(2-phenylethynyl)phenyl]methyl]ethyl]amino]-2-oxo-ethyl]carbamoyl]pyrrolidin-1-yl]methylene]ammonium
SMILES	C(#Cc1ccc(cc1)CC(C(=O)OC)NC(=O)CNC(=O)C2CCCN2C(=[NH2+])N)c3ccccc3
Canonical_SMILES	COC(=O)[C@H](Cc1ccc(cc1)C#Cc1ccccc1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=[NH2])N
InChI	1/C26H29N5O4/c1-35-25(34)21(30-23(32)17-29-24(33)22-8-5-15-31(22)26(27)28)16-20-13-11-19(12-14-20)10-9-18-6-3-2-4-7-18/h2-4,6-7,11-14,21-22H,5,8,15-17H2,1H3,(H3,27,28)(H,29,33)(H,30,32)/p+1/fC26H30N5O4/h29-30H,27-28H2/q+1
InChI_3D	1S/C26H30N5O4/c1-35-25(34)21(30-23(32)17-29-24(33)22-8-5-15-31(22)26(27)28)16-20-13-11-19(12-14-20)10-9-18-6-3-2-4-7-18/h2-4,6-7,11-14,21-22H,5,8,15-17,27-28H2,1H3,(H,29,33)(H,30,32)/t21-,22-/m0/s1
AuxInfo	1/1/N:23,3,4,5,19,6,7,20,1,2,8,9,10,11,21,24,25,12,13,14,26,22,16,15,17,18,27,29,30,31,28,33,32,34,35/E:(3,4)(6,7)(11,12)(13,14)(27,28)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;;;d8;s9;s1d6s7;s2s8d9;s10d11;;;;;;s19;s19;s15s20;;s14;s16;s17s24;d18;s18s21s22;s18;s15s25;s16s26;d15;d16;d17;s17s23;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s25;s25;s26;s27;s29;s29;s30;s31;s27;/rC:11.3414,-5.4313,0;10.4286,-5.023,0;14.0894,-6.6606,0;13.9895,-5.6655,0;13.281,-7.2493,0;13.0719,-5.2551,0;12.3635,-6.8389,0;9.4158,-3.6197,0;8.7074,-5.2034,0;8.4982,-3.2092,0;7.7898,-4.793,0;12.2542,-5.8397,0;9.5157,-4.6147,0;7.6805,-3.7938,0;2.9108,.2372,0;4.8392,-1.5741,0;5.4465,-3.89,0;.4993,2.5426,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;4.0435,-4.9056,0;6.7677,-3.3855,0;3.9264,-1.1658,0;5.8549,-2.9771,0;1.3645,3.0439,0;.5008,1.5426,0;-.3675,3.0413,0;3.0136,-.7575,0;4.942,-2.5688,0;3.7208,.8236,0;5.6493,-.9877,0;6.0329,-4.7,0;4.4518,-3.9928,0;14.5458,-6.8647,0;14.3949,-5.3729,0;13.3332,-7.7466,0;13.022,-4.7576,0;11.9593,-7.1332,0;9.8212,-3.3271,0;8.7595,-5.7007,0;8.4483,-2.7117,0;7.3856,-5.0874,0;.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;4.4999,-5.1098,0;3.5871,-4.7015,0;3.8394,-5.362,0;6.9719,-2.9291,0;6.5635,-3.8419,0;4.1306,-.7094,0;3.7222,-1.6222,0;6.059,-2.5207,0;1.3638,3.5439,0;-.8001,2.7906,0;-.3683,3.5413,0;2.6085,-1.0507,0;4.537,-2.862,0;1.7979,2.7946,0;
Duplicates	CHEMBL104086_s0_p7;CHEMBL320692_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104086_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104086_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104086_s0_p7.sdf