CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187038_s0_t1 (2528918)

Formula C₂₀H₂₇N₆O₅

MW 431.47

InChIKey KRHGOZCYMHTFMS-HLFNNIMDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 59

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 11

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 2.49

logP 1.9641

PSA 150.93

MR 111.258

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 102.72854

PM7_Total_Energy_ev -5403.75955

PM7_Electronic_Energy_ev -46531.16503

PM7_Dipole_Debye 14.20453

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.861

PM7_LUMO_Energy_ev -7.02

PM7_COSMO_Area_square_ang 450.57

PM7_COSMO_Volue_cubic_ang 522.89

PM7_Electron_Affinity_ev 7.02

PM7_Ionization_Energy_ev 10.861

PM7_Energy_Gap_ev 3.841

PM7_Global_Hardness_ev 1.9205

PM7_Global_Softness_ev 0.5206977349648529

PM7_Chemical_Potential_ev -8.9405

PM7_Electronigativity_ev 8.9405

PM7_Back_Donation_Energy_ev -0.480125

PM7_Electrophilicity_ev 20.810346329080968

OPENEYE_Name (2~{R})-~{N}-[(2~{Z})-2-[4-[(2-acetamidophenoxy)methyl]triazol-1-ium-1-ylidene]ethyl]-2-(hydroxycarbamoyl)-4-methyl-pentanamide

SMILES c1ccc(c(c1)NC(=O)C)OCC2=C[N+](=CCNC(=O)C(C(=O)NO)CC(C)C)N=N2

Canonical_SMILES ONC(=O)[C@@H](C(=O)NC/C=n/1nnc(c1)COc1ccccc1NC(=O)C)CC(C)C

InChI 1/C20H26N6O5/c1-13(2)10-16(20(29)24-30)19(28)21-8-9-26-11-15(23-25-26)12-31-18-7-5-4-6-17(18)22-14(3)27/h4-7,9,11,13,16H,8,10,12H2,1-3H3,(H3-,21,22,23,24,25,27,28,29,30)/p+1/fC20H27N6O5/h21-22,24,30H/q+1

InChI_3D 1S/C20H27N6O5/c1-13(2)10-16(20(29)24-30)19(28)21-8-9-26-11-15(23-25-26)12-31-18-7-5-4-6-17(18)22-14(3)27/h4-7,9,11,13,16,30H,8,10,12H2,1-3H3,(H,21,28)(H,22,27)(H,24,29)/b26-9-/t16-/m1/s1

AuxInfo 1/6/N:13,14,12,1,2,3,4,18,17,16,7,15,20,9,8,19,5,6,10,11,25,24,21,26,22,23,27,28,29,30,31/E:(1,2)/F:m/E:m/CRV:26+1,27-1/rA:58cCCCCCCCCCCCCCCCCCCCCNNN+NNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;;;s9;;;s8;;;s17;s10s11s16;s13s14s16;s8;d21;s7w17s22;s5s9;s10s18;s11;d9;d10;d11;s26;s6s15;s1;s2;s3;s4;s7;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s20;s24;s25;s26;s30;/rC:.2073,-5.3424,0;-.6027,-4.7559,0;1.1226,-4.9395,0;-.4963,-3.7563,0;1.229,-3.9399,0;.4201,-3.3433,0;;.3065,-.9518,0;2.253,-2.543,0;2.5348,3.5934,0;2.8987,4.96,0;3.1683,-2.1402,0;3.5374,1.8629,0;4.904,1.499,0;-.2823,-1.76,0;3.9013,3.2295,0;.8058,1.5908,0;1.671,2.0921,0;3.4,4.0948,0;4.4027,2.3642,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;2.1442,-3.5371,0;2.5363,2.5934,0;3.3974,5.8268,0;1.4465,-1.9518,0;1.668,4.0921,0;1.8987,4.9585,0;2.8961,6.6921,0;.5259,-2.3489,0;.1544,-5.8396,0;-1.0594,-4.9593,0;1.5263,-5.2345,0;-.9013,-3.4631,0;-.4756,.1543,0;2.9669,-1.6826,0;3.3697,-2.5978,0;3.6259,-1.9388,0;3.2867,2.2956,0;3.7881,1.4303,0;3.1048,1.6123,0;4.4714,1.2483,0;5.3366,1.7496,0;5.1547,1.0664,0;-.5768,-2.1642,0;-.6865,-1.4656,0;3.4687,2.9788,0;4.334,3.4802,0;.3724,1.8401,0;1.4204,2.5248,0;1.9217,1.6595,0;3.8327,4.3454,0;4.8353,2.6149,0;2.5475,-3.8327,0;2.9697,2.3441,0;3.8974,5.8276,0;3.1454,7.1255,0;

Duplicates CHEMBL5187038_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187038_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187038_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187038_s0_t1.sdf

Formula	C₂₀H₂₇N₆O₅
MW	431.47
InChIKey	KRHGOZCYMHTFMS-HLFNNIMDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	59
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	11
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	2.49
logP	1.9641
PSA	150.93
MR	111.258
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	102.72854
PM7_Total_Energy_ev	-5403.75955
PM7_Electronic_Energy_ev	-46531.16503
PM7_Dipole_Debye	14.20453
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.861
PM7_LUMO_Energy_ev	-7.02
PM7_COSMO_Area_square_ang	450.57
PM7_COSMO_Volue_cubic_ang	522.89
PM7_Electron_Affinity_ev	7.02
PM7_Ionization_Energy_ev	10.861
PM7_Energy_Gap_ev	3.841
PM7_Global_Hardness_ev	1.9205
PM7_Global_Softness_ev	0.5206977349648529
PM7_Chemical_Potential_ev	-8.9405
PM7_Electronigativity_ev	8.9405
PM7_Back_Donation_Energy_ev	-0.480125
PM7_Electrophilicity_ev	20.810346329080968
OPENEYE_Name	(2~{R})-~{N}-[(2~{Z})-2-[4-[(2-acetamidophenoxy)methyl]triazol-1-ium-1-ylidene]ethyl]-2-(hydroxycarbamoyl)-4-methyl-pentanamide
SMILES	c1ccc(c(c1)NC(=O)C)OCC2=C[N+](=CCNC(=O)C(C(=O)NO)CC(C)C)N=N2
Canonical_SMILES	ONC(=O)[C@@H](C(=O)NC/C=n/1nnc(c1)COc1ccccc1NC(=O)C)CC(C)C
InChI	1/C20H26N6O5/c1-13(2)10-16(20(29)24-30)19(28)21-8-9-26-11-15(23-25-26)12-31-18-7-5-4-6-17(18)22-14(3)27/h4-7,9,11,13,16H,8,10,12H2,1-3H3,(H3-,21,22,23,24,25,27,28,29,30)/p+1/fC20H27N6O5/h21-22,24,30H/q+1
InChI_3D	1S/C20H27N6O5/c1-13(2)10-16(20(29)24-30)19(28)21-8-9-26-11-15(23-25-26)12-31-18-7-5-4-6-17(18)22-14(3)27/h4-7,9,11,13,16,30H,8,10,12H2,1-3H3,(H,21,28)(H,22,27)(H,24,29)/b26-9-/t16-/m1/s1
AuxInfo	1/6/N:13,14,12,1,2,3,4,18,17,16,7,15,20,9,8,19,5,6,10,11,25,24,21,26,22,23,27,28,29,30,31/E:(1,2)/F:m/E:m/CRV:26+1,27-1/rA:58cCCCCCCCCCCCCCCCCCCCCNNN+NNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;;;s9;;;s8;;;s17;s10s11s16;s13s14s16;s8;d21;s7w17s22;s5s9;s10s18;s11;d9;d10;d11;s26;s6s15;s1;s2;s3;s4;s7;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s20;s24;s25;s26;s30;/rC:.2073,-5.3424,0;-.6027,-4.7559,0;1.1226,-4.9395,0;-.4963,-3.7563,0;1.229,-3.9399,0;.4201,-3.3433,0;;.3065,-.9518,0;2.253,-2.543,0;2.5348,3.5934,0;2.8987,4.96,0;3.1683,-2.1402,0;3.5374,1.8629,0;4.904,1.499,0;-.2823,-1.76,0;3.9013,3.2295,0;.8058,1.5908,0;1.671,2.0921,0;3.4,4.0948,0;4.4027,2.3642,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;2.1442,-3.5371,0;2.5363,2.5934,0;3.3974,5.8268,0;1.4465,-1.9518,0;1.668,4.0921,0;1.8987,4.9585,0;2.8961,6.6921,0;.5259,-2.3489,0;.1544,-5.8396,0;-1.0594,-4.9593,0;1.5263,-5.2345,0;-.9013,-3.4631,0;-.4756,.1543,0;2.9669,-1.6826,0;3.3697,-2.5978,0;3.6259,-1.9388,0;3.2867,2.2956,0;3.7881,1.4303,0;3.1048,1.6123,0;4.4714,1.2483,0;5.3366,1.7496,0;5.1547,1.0664,0;-.5768,-2.1642,0;-.6865,-1.4656,0;3.4687,2.9788,0;4.334,3.4802,0;.3724,1.8401,0;1.4204,2.5248,0;1.9217,1.6595,0;3.8327,4.3454,0;4.8353,2.6149,0;2.5475,-3.8327,0;2.9697,2.3441,0;3.8974,5.8276,0;3.1454,7.1255,0;
Duplicates	CHEMBL5187038_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187038_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187038_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187038_s0_t1.sdf