CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106500_s0_p0_t0 (6860)

Formula C₂₄H₃₄N₄O₉

MW 522.55

InChIKey RCDRXHDBTDLYSN-PLJOYGPPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 37

Number_Rings 2

Number_Bonds 72

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 13

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 1.52

logP 2.3869

PSA 176.58

MR 133.657

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -305.21666

PM7_Total_Energy_ev -6808.15609

PM7_Electronic_Energy_ev -57247.06324

PM7_Dipole_Debye 8.56224

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.845

PM7_LUMO_Energy_ev -1.032

PM7_COSMO_Area_square_ang 552.86

PM7_COSMO_Volue_cubic_ang 616.01

PM7_Electron_Affinity_ev 1.032

PM7_Ionization_Energy_ev 8.845

PM7_Energy_Gap_ev 7.813

PM7_Global_Hardness_ev 3.9065

PM7_Global_Softness_ev 0.2559836170485089

PM7_Chemical_Potential_ev -4.9385

PM7_Electronigativity_ev 4.9385

PM7_Back_Donation_Energy_ev -0.976625

PM7_Electrophilicity_ev 3.1215643478817356

OPENEYE_Name [(1~{S})-1-isopropoxycarbonyloxyethyl] 2-[[1-[(2~{S})-2-[[4-(~{N}-hydroxycarbamimidoyl)benzoyl]amino]propanoyl]-4-piperidyl]oxy]acetate

SMILES c1cc(ccc1C(=N)NO)C(=O)NC(C(=O)N2CCC(CC2)OCC(=O)OC(C)OC(=O)OC(C)C)C

Canonical_SMILES ONC(=N)c1ccc(cc1)C(=O)N[C@H](C(=O)N1CC[C@H](CC1)OCC(=O)O[C@@H](OC(=O)OC(C)C)C)C

InChI 1/C24H34N4O9/c1-14(2)35-24(32)37-16(4)36-20(29)13-34-19-9-11-28(12-10-19)23(31)15(3)26-22(30)18-7-5-17(6-8-18)21(25)27-33/h5-8,14-16,19,33H,9-13H2,1-4H3,(H2,25,27)(H,26,30)/f/h25-27H

InChI_3D 1S/C24H34N4O9/c1-14(2)35-24(32)37-16(4)36-20(29)13-34-19-9-11-28(12-10-19)23(31)15(3)26-22(30)18-7-5-17(6-8-18)21(25)27-33/h5-8,14-16,19,33H,9-13H2,1-4H3,(H2,25,27)(H,26,30)/t15-,16-/m0/s1

AuxInfo 1/1/N:18,19,17,20,1,2,3,4,12,13,14,15,21,23,22,24,5,6,16,10,7,8,9,11,25,28,27,26,31,29,30,32,33,37,35,34,36/E:(1,2)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s6;;;;;;s12;s13;s12s13;;;;;s10;s9s17;s18s19;s20;w7;s9s14s15;s7;s8s22;d8;d9;d10;d11;s27;s10s24;s11s23;s11s24;s16s21;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s23;s24;s25;s27;s28;s33;/rC:-1.1417,6.9849,0;.3609,7.8524,0;-.6391,6.1144,0;.8635,6.9819,0;-.6392,7.8495,0;.366,6.1085,0;-1.1392,8.7156,0;.866,5.2425,0;0,3.0104,0;2.4077,-2.875,0;3.0059,-6.2871,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.7321,4.0104,0;4.8056,-7.866,0;4.4602,-5.896,0;3.4735,-3.939,0;1.7656,-2.1083,0;.866,3.5104,0;4.6329,-6.881,0;2.7068,-4.581,0;-2.1392,8.7156,0;0,2.0104,0;-.6392,9.5816,0;.366,4.3764,0;1.866,5.2425,0;-.866,3.5104,0;3.3926,-2.7023,0;2.0209,-6.4597,0;-1.1392,10.4476,0;2.0647,-3.8144,0;3.648,-7.0537,0;3.3488,-5.3477,0;1.1236,-1.3417,0;-1.6417,6.9857,0;.6102,8.2858,0;-.8904,5.6821,0;1.3635,6.9834,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;1.4821,4.4434,0;1.9821,3.5774,0;2.1651,4.2604,0;5.2981,-7.7797,0;4.3131,-7.9523,0;4.892,-8.3585,0;3.9677,-5.9824,0;4.9527,-5.8097,0;4.3739,-5.4036,0;3.7945,-4.3223,0;3.1524,-3.5556,0;3.8568,-3.618,0;1.3823,-2.4294,0;2.149,-1.7873,0;1.116,3.0774,0;5.1254,-6.7947,0;2.3235,-4.902,0;-2.3892,9.1486,0;-.1392,9.5816,0;-.134,4.3764,0;-.8892,10.8806,0;

Duplicates CHEMBL106500_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106500_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106500_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106500_s0_p0_t0.sdf

Formula	C₂₄H₃₄N₄O₉
MW	522.55
InChIKey	RCDRXHDBTDLYSN-PLJOYGPPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	37
Number_Rings	2
Number_Bonds	72
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	13
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	1.52
logP	2.3869
PSA	176.58
MR	133.657
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-305.21666
PM7_Total_Energy_ev	-6808.15609
PM7_Electronic_Energy_ev	-57247.06324
PM7_Dipole_Debye	8.56224
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.845
PM7_LUMO_Energy_ev	-1.032
PM7_COSMO_Area_square_ang	552.86
PM7_COSMO_Volue_cubic_ang	616.01
PM7_Electron_Affinity_ev	1.032
PM7_Ionization_Energy_ev	8.845
PM7_Energy_Gap_ev	7.813
PM7_Global_Hardness_ev	3.9065
PM7_Global_Softness_ev	0.2559836170485089
PM7_Chemical_Potential_ev	-4.9385
PM7_Electronigativity_ev	4.9385
PM7_Back_Donation_Energy_ev	-0.976625
PM7_Electrophilicity_ev	3.1215643478817356
OPENEYE_Name	[(1~{S})-1-isopropoxycarbonyloxyethyl] 2-[[1-[(2~{S})-2-[[4-(~{N}-hydroxycarbamimidoyl)benzoyl]amino]propanoyl]-4-piperidyl]oxy]acetate
SMILES	c1cc(ccc1C(=N)NO)C(=O)NC(C(=O)N2CCC(CC2)OCC(=O)OC(C)OC(=O)OC(C)C)C
Canonical_SMILES	ONC(=N)c1ccc(cc1)C(=O)N[C@H](C(=O)N1CC[C@H](CC1)OCC(=O)O[C@@H](OC(=O)OC(C)C)C)C
InChI	1/C24H34N4O9/c1-14(2)35-24(32)37-16(4)36-20(29)13-34-19-9-11-28(12-10-19)23(31)15(3)26-22(30)18-7-5-17(6-8-18)21(25)27-33/h5-8,14-16,19,33H,9-13H2,1-4H3,(H2,25,27)(H,26,30)/f/h25-27H
InChI_3D	1S/C24H34N4O9/c1-14(2)35-24(32)37-16(4)36-20(29)13-34-19-9-11-28(12-10-19)23(31)15(3)26-22(30)18-7-5-17(6-8-18)21(25)27-33/h5-8,14-16,19,33H,9-13H2,1-4H3,(H2,25,27)(H,26,30)/t15-,16-/m0/s1
AuxInfo	1/1/N:18,19,17,20,1,2,3,4,12,13,14,15,21,23,22,24,5,6,16,10,7,8,9,11,25,28,27,26,31,29,30,32,33,37,35,34,36/E:(1,2)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s6;;;;;;s12;s13;s12s13;;;;;s10;s9s17;s18s19;s20;w7;s9s14s15;s7;s8s22;d8;d9;d10;d11;s27;s10s24;s11s23;s11s24;s16s21;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s23;s24;s25;s27;s28;s33;/rC:-1.1417,6.9849,0;.3609,7.8524,0;-.6391,6.1144,0;.8635,6.9819,0;-.6392,7.8495,0;.366,6.1085,0;-1.1392,8.7156,0;.866,5.2425,0;0,3.0104,0;2.4077,-2.875,0;3.0059,-6.2871,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.7321,4.0104,0;4.8056,-7.866,0;4.4602,-5.896,0;3.4735,-3.939,0;1.7656,-2.1083,0;.866,3.5104,0;4.6329,-6.881,0;2.7068,-4.581,0;-2.1392,8.7156,0;0,2.0104,0;-.6392,9.5816,0;.366,4.3764,0;1.866,5.2425,0;-.866,3.5104,0;3.3926,-2.7023,0;2.0209,-6.4597,0;-1.1392,10.4476,0;2.0647,-3.8144,0;3.648,-7.0537,0;3.3488,-5.3477,0;1.1236,-1.3417,0;-1.6417,6.9857,0;.6102,8.2858,0;-.8904,5.6821,0;1.3635,6.9834,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;1.4821,4.4434,0;1.9821,3.5774,0;2.1651,4.2604,0;5.2981,-7.7797,0;4.3131,-7.9523,0;4.892,-8.3585,0;3.9677,-5.9824,0;4.9527,-5.8097,0;4.3739,-5.4036,0;3.7945,-4.3223,0;3.1524,-3.5556,0;3.8568,-3.618,0;1.3823,-2.4294,0;2.149,-1.7873,0;1.116,3.0774,0;5.1254,-6.7947,0;2.3235,-4.902,0;-2.3892,9.1486,0;-.1392,9.5816,0;-.134,4.3764,0;-.8892,10.8806,0;
Duplicates	CHEMBL106500_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106500_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106500_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106500_s0_p0_t0.sdf