CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191074_s0_t1 (2533352)

Formula C₂₃H₂₅N₆O₅

MW 465.49

InChIKey BNCCYIRYWIRZAD-JICZLBRENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 61

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 2.62

logP 2.1607

PSA 150.93

MR 121.324

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 137.12892

PM7_Total_Energy_ev -5744.83127

PM7_Electronic_Energy_ev -51064.37481

PM7_Dipole_Debye 13.29362

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.037

PM7_LUMO_Energy_ev -6.785

PM7_COSMO_Area_square_ang 456.98

PM7_COSMO_Volue_cubic_ang 558.26

PM7_Electron_Affinity_ev 6.785

PM7_Ionization_Energy_ev 11.037

PM7_Energy_Gap_ev 4.252

PM7_Global_Hardness_ev 2.126

PM7_Global_Softness_ev 0.4703668861712135

PM7_Chemical_Potential_ev -8.911

PM7_Electronigativity_ev 8.911

PM7_Back_Donation_Energy_ev -0.5315

PM7_Electrophilicity_ev 18.674957902163687

OPENEYE_Name (2~{R})-~{N}-[(2~{Z})-2-[4-[(2-acetamidophenoxy)methyl]triazol-1-ium-1-ylidene]ethyl]-2-benzyl-3-(hydroxyamino)-3-oxo-propanamide

SMILES c1ccc(cc1)CC(C(=O)NCC=[N+]2C=C(N=N2)COc3ccccc3NC(=O)C)C(=O)NO

Canonical_SMILES ONC(=O)[C@@H](C(=O)NC/C=n/1nnc(c1)COc1ccccc1NC(=O)C)Cc1ccccc1

InChI 1/C23H24N6O5/c1-16(30)25-20-9-5-6-10-21(20)34-15-18-14-29(28-26-18)12-11-24-22(31)19(23(32)27-33)13-17-7-3-2-4-8-17/h2-10,12,14,19H,11,13,15H2,1H3,(H3-,24,25,26,27,28,30,31,32,33)/p+1/fC23H25N6O5/h24-25,27,33H/q+1

InChI_3D 1S/C23H25N6O5/c1-16(30)25-20-9-5-6-10-21(20)34-15-18-14-29(28-26-18)12-11-24-22(31)19(23(32)27-33)13-17-7-3-2-4-8-17/h2-10,12,14,19,33H,11,13,15H2,1H3,(H,24,31)(H,25,30)(H,27,32)/b29-12-/t19-/m1/s1

AuxInfo 1/6/N:18,1,2,3,4,5,6,7,8,9,22,21,19,13,20,15,10,14,23,11,12,16,17,28,27,24,29,25,26,30,31,32,33,34/E:(3,4)(7,8)/F:m/E:m/CRV:29+1,30-1/rA:59cCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;d13;;;;s15;s10;s14;;s21;s16s17s19;s14;d24;s13w21s25;s11s15;s16s22;s17;d15;d16;d17;s29;s12s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s18;s18;s18;s19;s19;s20;s20;s21;s22;s22;s23;s27;s28;s29;s33;/rC:1.3895,7.5648,0;2.3895,7.5692,0;.8883,6.6994,0;.2073,-5.3424,0;-.6027,-4.7559,0;2.8935,6.6995,0;1.3922,5.8297,0;1.1226,-4.9395,0;-.4963,-3.7563,0;2.3974,5.8253,0;1.229,-3.9399,0;.4201,-3.3433,0;;.3065,-.9518,0;2.253,-2.543,0;2.5348,3.5934,0;4.2653,4.5961,0;3.1683,-2.1402,0;2.8987,4.96,0;-.2823,-1.76,0;.8058,1.5908,0;1.671,2.0921,0;3.4,4.0948,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;2.1442,-3.5371,0;2.5363,2.5934,0;5.1321,4.0974,0;1.4465,-1.9518,0;1.668,4.0921,0;4.2638,5.5961,0;5.9973,4.5987,0;.5259,-2.3489,0;1.1389,7.9974,0;2.6382,8.003,0;.3883,6.6994,0;.1544,-5.8396,0;-1.0594,-4.9593,0;3.3935,6.7017,0;1.1416,5.397,0;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;3.3313,5.2107,0;2.4661,4.7094,0;-.5768,-2.1642,0;-.6865,-1.4656,0;.3724,1.8401,0;1.4204,2.5248,0;1.9217,1.6595,0;3.6507,3.6621,0;2.5475,-3.8327,0;2.9697,2.3441,0;5.1328,3.5974,0;6.4307,4.3494,0;

Duplicates CHEMBL5191074_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191074_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191074_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191074_s0_t1.sdf

Formula	C₂₃H₂₅N₆O₅
MW	465.49
InChIKey	BNCCYIRYWIRZAD-JICZLBRENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	61
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	2.62
logP	2.1607
PSA	150.93
MR	121.324
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	137.12892
PM7_Total_Energy_ev	-5744.83127
PM7_Electronic_Energy_ev	-51064.37481
PM7_Dipole_Debye	13.29362
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.037
PM7_LUMO_Energy_ev	-6.785
PM7_COSMO_Area_square_ang	456.98
PM7_COSMO_Volue_cubic_ang	558.26
PM7_Electron_Affinity_ev	6.785
PM7_Ionization_Energy_ev	11.037
PM7_Energy_Gap_ev	4.252
PM7_Global_Hardness_ev	2.126
PM7_Global_Softness_ev	0.4703668861712135
PM7_Chemical_Potential_ev	-8.911
PM7_Electronigativity_ev	8.911
PM7_Back_Donation_Energy_ev	-0.5315
PM7_Electrophilicity_ev	18.674957902163687
OPENEYE_Name	(2~{R})-~{N}-[(2~{Z})-2-[4-[(2-acetamidophenoxy)methyl]triazol-1-ium-1-ylidene]ethyl]-2-benzyl-3-(hydroxyamino)-3-oxo-propanamide
SMILES	c1ccc(cc1)CC(C(=O)NCC=[N+]2C=C(N=N2)COc3ccccc3NC(=O)C)C(=O)NO
Canonical_SMILES	ONC(=O)[C@@H](C(=O)NC/C=n/1nnc(c1)COc1ccccc1NC(=O)C)Cc1ccccc1
InChI	1/C23H24N6O5/c1-16(30)25-20-9-5-6-10-21(20)34-15-18-14-29(28-26-18)12-11-24-22(31)19(23(32)27-33)13-17-7-3-2-4-8-17/h2-10,12,14,19H,11,13,15H2,1H3,(H3-,24,25,26,27,28,30,31,32,33)/p+1/fC23H25N6O5/h24-25,27,33H/q+1
InChI_3D	1S/C23H25N6O5/c1-16(30)25-20-9-5-6-10-21(20)34-15-18-14-29(28-26-18)12-11-24-22(31)19(23(32)27-33)13-17-7-3-2-4-8-17/h2-10,12,14,19,33H,11,13,15H2,1H3,(H,24,31)(H,25,30)(H,27,32)/b29-12-/t19-/m1/s1
AuxInfo	1/6/N:18,1,2,3,4,5,6,7,8,9,22,21,19,13,20,15,10,14,23,11,12,16,17,28,27,24,29,25,26,30,31,32,33,34/E:(3,4)(7,8)/F:m/E:m/CRV:29+1,30-1/rA:59cCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;d13;;;;s15;s10;s14;;s21;s16s17s19;s14;d24;s13w21s25;s11s15;s16s22;s17;d15;d16;d17;s29;s12s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s18;s18;s18;s19;s19;s20;s20;s21;s22;s22;s23;s27;s28;s29;s33;/rC:1.3895,7.5648,0;2.3895,7.5692,0;.8883,6.6994,0;.2073,-5.3424,0;-.6027,-4.7559,0;2.8935,6.6995,0;1.3922,5.8297,0;1.1226,-4.9395,0;-.4963,-3.7563,0;2.3974,5.8253,0;1.229,-3.9399,0;.4201,-3.3433,0;;.3065,-.9518,0;2.253,-2.543,0;2.5348,3.5934,0;4.2653,4.5961,0;3.1683,-2.1402,0;2.8987,4.96,0;-.2823,-1.76,0;.8058,1.5908,0;1.671,2.0921,0;3.4,4.0948,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;2.1442,-3.5371,0;2.5363,2.5934,0;5.1321,4.0974,0;1.4465,-1.9518,0;1.668,4.0921,0;4.2638,5.5961,0;5.9973,4.5987,0;.5259,-2.3489,0;1.1389,7.9974,0;2.6382,8.003,0;.3883,6.6994,0;.1544,-5.8396,0;-1.0594,-4.9593,0;3.3935,6.7017,0;1.1416,5.397,0;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;3.3313,5.2107,0;2.4661,4.7094,0;-.5768,-2.1642,0;-.6865,-1.4656,0;.3724,1.8401,0;1.4204,2.5248,0;1.9217,1.6595,0;3.6507,3.6621,0;2.5475,-3.8327,0;2.9697,2.3441,0;5.1328,3.5974,0;6.4307,4.3494,0;
Duplicates	CHEMBL5191074_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191074_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191074_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191074_s0_t1.sdf