CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104059_s0_p0 (4187)

Formula C₂₄H₂₇N₅O₄

MW 449.51

InChIKey QWTPCZHSJAZMQH-PDKSVJLGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 33

Number_Rings 2

Number_Bonds 61

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.41

logP 1.81

PSA 137.61

MR 123.576

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.60832

PM7_Total_Energy_ev -5422.7758

PM7_Electronic_Energy_ev -48014.63382

PM7_Dipole_Debye 5.82902

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.983

PM7_LUMO_Energy_ev -0.333

PM7_COSMO_Area_square_ang 462.86

PM7_COSMO_Volue_cubic_ang 560.67

PM7_Electron_Affinity_ev 0.333

PM7_Ionization_Energy_ev 8.983

PM7_Energy_Gap_ev 8.65

PM7_Global_Hardness_ev 4.325

PM7_Global_Softness_ev 0.23121387283236994

PM7_Chemical_Potential_ev -4.658

PM7_Electronigativity_ev 4.658

PM7_Back_Donation_Energy_ev -1.08125

PM7_Electrophilicity_ev 2.5083195375722545

OPENEYE_Name methyl (2~{S})-2-[[2-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]acetyl]amino]-3-[4-(2-phenylethynyl)phenyl]propanoate

SMILES C(#Cc1ccc(cc1)CC(C(=O)OC)NC(=O)CNC(=O)CN(C(=N)N)C)c2ccccc2

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

InChI 1/C24H27N5O4/c1-29(24(25)26)16-22(31)27-15-21(30)28-20(23(32)33-2)14-19-12-10-18(11-13-19)9-8-17-6-4-3-5-7-17/h3-7,10-13,20H,14-16H2,1-2H3,(H3,25,26)(H,27,31)(H,28,30)/f/h25,27-28H,26H2

InChI_3D 1S/C24H27N5O4/c1-29(24(25)26)16-22(31)27-15-21(30)28-20(23(32)33-2)14-19-12-10-18(11-13-19)9-8-17-6-4-3-5-7-17/h3-7,10-13,20H,14-16H2,1-2H3,(H3,25,26)(H,27,31)(H,28,30)/t20-/m0/s1

AuxInfo 1/1/N:19,20,3,4,5,6,7,1,2,8,9,10,11,21,23,22,12,13,14,24,16,15,17,18,25,26,27,28,29,31,30,32,33/E:(4,5)(6,7)(10,11)(12,13)(25,26)/F:m/E:(4,5)(6,7)(10,11)(12,13)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;;;d8;s9;s1d6s7;s2s8d9;s10d11;;;;;;;s14;s15;s16;s17s21;w18;s18;s15s23;s16s24;s18s19s22;d15;d16;d17;s17s20;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s26;s27;s28;/rC:0,3.0104,0;0,4.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,5.5079,0;.8675,5.5079,0;-.8675,6.5131,0;.8675,6.5131,0;0,2.0104,0;0,5.0104,0;0,7.0208,0;-1.7321,13.0208,0;-.866,10.5208,0;1,9.0208,0;-2.5981,15.5208,0;-.866,15.5208,0;2.5,9.8868,0;0,8.0208,0;-1.7321,14.0208,0;-.866,11.5208,0;0,9.0208,0;-3.4641,15.0208,0;-2.5981,16.5208,0;-.866,12.5208,0;0,10.0208,0;-1.7321,15.0208,0;-2.5981,12.5208,0;-1.7321,10.0208,0;1.5,8.1548,0;1.5,9.8868,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3002,5.2573,0;1.3001,5.2573,0;-1.3012,6.7618,0;1.3012,6.7618,0;-1.116,15.9538,0;-.616,15.0878,0;-.433,15.7708,0;2.5,10.3868,0;2.5,9.3868,0;3,9.8868,0;-.5,8.0208,0;.5,8.0208,0;-2.2321,14.0208,0;-1.2321,14.0208,0;-1.366,11.5208,0;-.366,11.5208,0;-.5,9.0208,0;-3.4641,14.5208,0;-3.0311,16.7708,0;-2.1651,16.7708,0;-.433,12.7708,0;.433,10.2708,0;

Duplicates CHEMBL104059_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104059_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104059_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104059_s0_p0.sdf

Formula	C₂₄H₂₇N₅O₄
MW	449.51
InChIKey	QWTPCZHSJAZMQH-PDKSVJLGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	33
Number_Rings	2
Number_Bonds	61
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.41
logP	1.81
PSA	137.61
MR	123.576
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.60832
PM7_Total_Energy_ev	-5422.7758
PM7_Electronic_Energy_ev	-48014.63382
PM7_Dipole_Debye	5.82902
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.983
PM7_LUMO_Energy_ev	-0.333
PM7_COSMO_Area_square_ang	462.86
PM7_COSMO_Volue_cubic_ang	560.67
PM7_Electron_Affinity_ev	0.333
PM7_Ionization_Energy_ev	8.983
PM7_Energy_Gap_ev	8.65
PM7_Global_Hardness_ev	4.325
PM7_Global_Softness_ev	0.23121387283236994
PM7_Chemical_Potential_ev	-4.658
PM7_Electronigativity_ev	4.658
PM7_Back_Donation_Energy_ev	-1.08125
PM7_Electrophilicity_ev	2.5083195375722545
OPENEYE_Name	methyl (2~{S})-2-[[2-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]acetyl]amino]-3-[4-(2-phenylethynyl)phenyl]propanoate
SMILES	C(#Cc1ccc(cc1)CC(C(=O)OC)NC(=O)CNC(=O)CN(C(=N)N)C)c2ccccc2
Canonical_SMILES	COC(=O)[C@H](Cc1ccc(cc1)C#Cc1ccccc1)NC(=O)CNC(=O)CN(C(=N)N)C
InChI	1/C24H27N5O4/c1-29(24(25)26)16-22(31)27-15-21(30)28-20(23(32)33-2)14-19-12-10-18(11-13-19)9-8-17-6-4-3-5-7-17/h3-7,10-13,20H,14-16H2,1-2H3,(H3,25,26)(H,27,31)(H,28,30)/f/h25,27-28H,26H2
InChI_3D	1S/C24H27N5O4/c1-29(24(25)26)16-22(31)27-15-21(30)28-20(23(32)33-2)14-19-12-10-18(11-13-19)9-8-17-6-4-3-5-7-17/h3-7,10-13,20H,14-16H2,1-2H3,(H3,25,26)(H,27,31)(H,28,30)/t20-/m0/s1
AuxInfo	1/1/N:19,20,3,4,5,6,7,1,2,8,9,10,11,21,23,22,12,13,14,24,16,15,17,18,25,26,27,28,29,31,30,32,33/E:(4,5)(6,7)(10,11)(12,13)(25,26)/F:m/E:(4,5)(6,7)(10,11)(12,13)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;;;d8;s9;s1d6s7;s2s8d9;s10d11;;;;;;;s14;s15;s16;s17s21;w18;s18;s15s23;s16s24;s18s19s22;d15;d16;d17;s17s20;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s26;s27;s28;/rC:0,3.0104,0;0,4.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,5.5079,0;.8675,5.5079,0;-.8675,6.5131,0;.8675,6.5131,0;0,2.0104,0;0,5.0104,0;0,7.0208,0;-1.7321,13.0208,0;-.866,10.5208,0;1,9.0208,0;-2.5981,15.5208,0;-.866,15.5208,0;2.5,9.8868,0;0,8.0208,0;-1.7321,14.0208,0;-.866,11.5208,0;0,9.0208,0;-3.4641,15.0208,0;-2.5981,16.5208,0;-.866,12.5208,0;0,10.0208,0;-1.7321,15.0208,0;-2.5981,12.5208,0;-1.7321,10.0208,0;1.5,8.1548,0;1.5,9.8868,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3002,5.2573,0;1.3001,5.2573,0;-1.3012,6.7618,0;1.3012,6.7618,0;-1.116,15.9538,0;-.616,15.0878,0;-.433,15.7708,0;2.5,10.3868,0;2.5,9.3868,0;3,9.8868,0;-.5,8.0208,0;.5,8.0208,0;-2.2321,14.0208,0;-1.2321,14.0208,0;-1.366,11.5208,0;-.366,11.5208,0;-.5,9.0208,0;-3.4641,14.5208,0;-3.0311,16.7708,0;-2.1651,16.7708,0;-.433,12.7708,0;.433,10.2708,0;
Duplicates	CHEMBL104059_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104059_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104059_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104059_s0_p0.sdf