CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192766_t0 (2535195)

Formula C₂₅H₃₄N₄O₉

MW 534.57

InChIKey CCLWYLXIFKFKRH-ZFAKBIADNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 38

Number_Rings 1

Number_Bonds 73

Rotat_Bonds 19

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 13

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 0.48

logP 2.8435

PSA 189.56

MR 137.069

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -299.11177

PM7_Total_Energy_ev -6930.83826

PM7_Electronic_Energy_ev -63481.95527

PM7_Dipole_Debye 7.06881

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.765

PM7_LUMO_Energy_ev -1.641

PM7_COSMO_Area_square_ang 556.3

PM7_COSMO_Volue_cubic_ang 649.97

PM7_Electron_Affinity_ev 1.641

PM7_Ionization_Energy_ev 9.765

PM7_Energy_Gap_ev 8.124

PM7_Global_Hardness_ev 4.062

PM7_Global_Softness_ev 0.24618414574101427

PM7_Chemical_Potential_ev -5.703

PM7_Electronigativity_ev 5.703

PM7_Back_Donation_Energy_ev -1.0155

PM7_Electrophilicity_ev 4.003472304283604

OPENEYE_Name diethyl (2~{R})-2-[[(2~{S})-3-methyl-2-[[2-[[(~{E})-3-(3-nitrophenyl)prop-2-enoyl]amino]acetyl]amino]butanoyl]amino]pentanedioate

SMILES c1cc(cc(c1)[N+](=O)[O-])C=CC(=O)NCC(=O)NC(C(=O)NC(C(=O)OCC)CCC(=O)OCC)C(C)C

Canonical_SMILES CCOC(=O)[C@H](NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)/C=C/c1cccc(c1)[N](=O)O)CCC(=O)OCC

InChI 1/C25H34N4O9/c1-5-37-22(32)13-11-19(25(34)38-6-2)27-24(33)23(16(3)4)28-21(31)15-26-20(30)12-10-17-8-7-9-18(14-17)29(35)36/h7-10,12,14,16,19,23H,5-6,11,13,15H2,1-4H3,(H,26,30)(H,27,33)(H,28,31)/f/h26-28H

InChI_3D 1S/C25H35N4O9/c1-5-37-22(32)13-11-19(25(34)38-6-2)27-24(33)23(16(3)4)28-21(31)15-26-20(30)12-10-17-8-7-9-18(14-17)29(35)36/h7-10,12,14,16,19,23H,5-6,11,13,15H2,1-4H3,(H,26,30)(H,27,33)(H,28,31)(H,35,36)/b12-10+/t19-,23+/m1/s1

AuxInfo 1/1/N:14,15,16,17,21,22,1,2,3,7,20,8,19,4,18,25,5,6,24,9,10,12,23,11,13,26,28,27,29,31,32,34,33,35,30,36,37,38/E:(3,4)(35,36)/F:m/E:m/CRV:29.5/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;w7;s8;;;;;;;;;s10;s12;s19;s14;s15;s11;s13s20;s16s17s23;s9s18;s10s23;s11s24;s6;s29;d9;d10;d11;d12;d13;d29;s12s21;s13s22;s1;s2;s3;s4;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s28;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;6.0622,-.51,0;8.2955,.3528,0;12.3927,-.2872,0;8.9315,1.7179,0;10.6577,-2.2847,0;10.6664,3.7153,0;8.1583,-1.8791,0;6.7917,-2.2431,0;5.1969,-.0088,0;11.5274,.2141,0;10.6621,.7153,0;11.5245,-1.7859,0;9.7997,3.2166,0;7.7942,-.5125,0;9.7968,1.2166,0;7.293,-1.3778,0;4.3316,.4925,0;6.9289,-.0113,0;9.2955,.3513,0;0,3.0104,0;-.866,3.5104,0;3.4634,-1.0063,0;6.0607,-1.51,0;7.7968,1.2195,0;13.2594,.2116,0;8.0647,1.2191,0;.866,3.5104,0;12.3912,-1.2872,0;8.9329,2.7179,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;10.9071,-2.718,0;10.4083,-1.8513,0;10.2243,-2.534,0;10.417,4.1487,0;10.9158,3.282,0;11.0998,3.9647,0;8.4089,-1.4465,0;7.9077,-2.3118,0;8.5909,-2.1297,0;7.2244,-2.4938,0;6.5411,-2.6758,0;6.3591,-1.9925,0;4.9463,-.4414,0;5.4475,.4239,0;11.778,.6467,0;11.2767,-.2186,0;10.9127,1.148,0;10.4114,.2827,0;11.2751,-1.3525,0;11.7738,-2.2193,0;10.049,2.7832,0;9.5503,3.65,0;8.2269,-.7632,0;10.0474,1.6492,0;6.8603,-1.1272,0;4.3323,.9925,0;6.9297,.4887,0;9.5449,-.0821,0;

Duplicates CHEMBL5192766_t0;CHEMBL5192766_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192766_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192766_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192766_t0.sdf

Formula	C₂₅H₃₄N₄O₉
MW	534.57
InChIKey	CCLWYLXIFKFKRH-ZFAKBIADNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	38
Number_Rings	1
Number_Bonds	73
Rotat_Bonds	19
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	13
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	0.48
logP	2.8435
PSA	189.56
MR	137.069
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-299.11177
PM7_Total_Energy_ev	-6930.83826
PM7_Electronic_Energy_ev	-63481.95527
PM7_Dipole_Debye	7.06881
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.765
PM7_LUMO_Energy_ev	-1.641
PM7_COSMO_Area_square_ang	556.3
PM7_COSMO_Volue_cubic_ang	649.97
PM7_Electron_Affinity_ev	1.641
PM7_Ionization_Energy_ev	9.765
PM7_Energy_Gap_ev	8.124
PM7_Global_Hardness_ev	4.062
PM7_Global_Softness_ev	0.24618414574101427
PM7_Chemical_Potential_ev	-5.703
PM7_Electronigativity_ev	5.703
PM7_Back_Donation_Energy_ev	-1.0155
PM7_Electrophilicity_ev	4.003472304283604
OPENEYE_Name	diethyl (2~{R})-2-[[(2~{S})-3-methyl-2-[[2-[[(~{E})-3-(3-nitrophenyl)prop-2-enoyl]amino]acetyl]amino]butanoyl]amino]pentanedioate
SMILES	c1cc(cc(c1)[N+](=O)[O-])C=CC(=O)NCC(=O)NC(C(=O)NC(C(=O)OCC)CCC(=O)OCC)C(C)C
Canonical_SMILES	CCOC(=O)[C@H](NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)/C=C/c1cccc(c1)[N](=O)O)CCC(=O)OCC
InChI	1/C25H34N4O9/c1-5-37-22(32)13-11-19(25(34)38-6-2)27-24(33)23(16(3)4)28-21(31)15-26-20(30)12-10-17-8-7-9-18(14-17)29(35)36/h7-10,12,14,16,19,23H,5-6,11,13,15H2,1-4H3,(H,26,30)(H,27,33)(H,28,31)/f/h26-28H
InChI_3D	1S/C25H35N4O9/c1-5-37-22(32)13-11-19(25(34)38-6-2)27-24(33)23(16(3)4)28-21(31)15-26-20(30)12-10-17-8-7-9-18(14-17)29(35)36/h7-10,12,14,16,19,23H,5-6,11,13,15H2,1-4H3,(H,26,30)(H,27,33)(H,28,31)(H,35,36)/b12-10+/t19-,23+/m1/s1
AuxInfo	1/1/N:14,15,16,17,21,22,1,2,3,7,20,8,19,4,18,25,5,6,24,9,10,12,23,11,13,26,28,27,29,31,32,34,33,35,30,36,37,38/E:(3,4)(35,36)/F:m/E:m/CRV:29.5/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;w7;s8;;;;;;;;;s10;s12;s19;s14;s15;s11;s13s20;s16s17s23;s9s18;s10s23;s11s24;s6;s29;d9;d10;d11;d12;d13;d29;s12s21;s13s22;s1;s2;s3;s4;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s28;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;6.0622,-.51,0;8.2955,.3528,0;12.3927,-.2872,0;8.9315,1.7179,0;10.6577,-2.2847,0;10.6664,3.7153,0;8.1583,-1.8791,0;6.7917,-2.2431,0;5.1969,-.0088,0;11.5274,.2141,0;10.6621,.7153,0;11.5245,-1.7859,0;9.7997,3.2166,0;7.7942,-.5125,0;9.7968,1.2166,0;7.293,-1.3778,0;4.3316,.4925,0;6.9289,-.0113,0;9.2955,.3513,0;0,3.0104,0;-.866,3.5104,0;3.4634,-1.0063,0;6.0607,-1.51,0;7.7968,1.2195,0;13.2594,.2116,0;8.0647,1.2191,0;.866,3.5104,0;12.3912,-1.2872,0;8.9329,2.7179,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;10.9071,-2.718,0;10.4083,-1.8513,0;10.2243,-2.534,0;10.417,4.1487,0;10.9158,3.282,0;11.0998,3.9647,0;8.4089,-1.4465,0;7.9077,-2.3118,0;8.5909,-2.1297,0;7.2244,-2.4938,0;6.5411,-2.6758,0;6.3591,-1.9925,0;4.9463,-.4414,0;5.4475,.4239,0;11.778,.6467,0;11.2767,-.2186,0;10.9127,1.148,0;10.4114,.2827,0;11.2751,-1.3525,0;11.7738,-2.2193,0;10.049,2.7832,0;9.5503,3.65,0;8.2269,-.7632,0;10.0474,1.6492,0;6.8603,-1.1272,0;4.3323,.9925,0;6.9297,.4887,0;9.5449,-.0821,0;
Duplicates	CHEMBL5192766_t0;CHEMBL5192766_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192766_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192766_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192766_t0.sdf