CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188335_p7 (2530306)

Formula C₁₉H₂₃N₄O₄

MW 371.42

InChIKey PBIMLTMTBOZZJL-LVKBNCJVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.25

logP 1.0836

PSA 102.22

MR 100.678

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 110.66851

PM7_Total_Energy_ev -4560.54862

PM7_Electronic_Energy_ev -34246.44464

PM7_Dipole_Debye 3.27518

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.56

PM7_LUMO_Energy_ev -3.922

PM7_COSMO_Area_square_ang 407.99

PM7_COSMO_Volue_cubic_ang 442.54

PM7_Electron_Affinity_ev 3.922

PM7_Ionization_Energy_ev 11.56

PM7_Energy_Gap_ev 7.638

PM7_Global_Hardness_ev 3.819

PM7_Global_Softness_ev 0.26184865147944486

PM7_Chemical_Potential_ev -7.741

PM7_Electronigativity_ev 7.741

PM7_Back_Donation_Energy_ev -0.95475

PM7_Electrophilicity_ev 7.8453889761717726

OPENEYE_Name 2-(benzimidazol-1-yl)ethyl-[[4-[2-(hydroxyamino)-2-oxo-ethoxy]-2-methoxy-phenyl]methyl]ammonium

SMILES c1ccc2c(c1)ncn2CC[NH2+]Cc3ccc(cc3OC)OCC(=O)NO

Canonical_SMILES ONC(=O)COc1ccc(c(c1)OC)C[NH2+]CCn1cnc2c1cccc2

InChI 1/C19H22N4O4/c1-26-18-10-15(27-12-19(24)22-25)7-6-14(18)11-20-8-9-23-13-21-16-4-2-3-5-17(16)23/h2-7,10,13,20,25H,8-9,11-12H2,1H3,(H,22,24)/p+1/fC19H23N4O4/h20,22H/q+1

InChI_3D 1S/C19H22N4O4/c1-26-18-10-15(27-12-19(24)22-25)7-6-14(18)11-20-8-9-23-13-21-16-4-2-3-5-17(16)23/h2-7,10,13,20,25H,8-9,11-12H2,1H3,(H,22,24)/p+1

AuxInfo 1/1/N:15,1,2,4,5,3,6,19,18,7,16,17,8,9,12,10,11,13,14,23,20,22,21,24,25,26,27/F:m/rA:50nCCCCCCCCCCCCCCCCCCCNNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;s3;d4;d5s10;s6d7;s7d9;;;s9;s14;;s18;d8s10;s8s11s18;s14;s16s19;d14;s22;s13s15;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;s23;s25;s23;/rC:;0,1.0058,0;3.7961,7.5304,0;.868,-.4979,0;.868,1.5137,0;4.1051,8.4814,0;5.7568,7.95,0;3.2858,.5022,0;4.4708,6.7853,0;1.736,-.0013,0;1.736,1.0058,0;5.082,8.6951,0;5.4546,6.9914,0;7.3413,10.0718,0;5.8197,5.2982,0;3.93,5.121,0;6.3641,9.8596,0;3.0029,2.2678,0;3.3119,3.2189,0;2.6938,-.3126,0;2.6938,1.3168,0;8.0137,9.3316,0;3.621,4.1699,0;7.6462,11.0242,0;8.9909,9.5438,0;6.1259,6.2502,0;5.3869,9.6474,0;-.4327,-.2506,0;-.4337,1.2545,0;3.3071,7.4257,0;.8677,-.9979,0;.868,2.0137,0;3.7694,8.852,0;6.2453,8.0568,0;3.7858,.5022,0;5.3437,5.4513,0;6.2957,5.1451,0;5.6666,4.8222,0;4.4055,4.9665,0;3.4545,5.2755,0;6.258,10.3482,0;6.4702,9.371,0;3.4784,2.1133,0;2.5273,2.4224,0;2.8364,3.3734,0;3.7874,3.0644,0;7.8613,8.8554,0;4.0965,4.0154,0;9.3271,9.1737,0;3.1454,4.3245,0;

Duplicates CHEMBL5188335_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188335_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188335_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188335_p7.sdf

Formula	C₁₉H₂₃N₄O₄
MW	371.42
InChIKey	PBIMLTMTBOZZJL-LVKBNCJVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.25
logP	1.0836
PSA	102.22
MR	100.678
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	110.66851
PM7_Total_Energy_ev	-4560.54862
PM7_Electronic_Energy_ev	-34246.44464
PM7_Dipole_Debye	3.27518
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.56
PM7_LUMO_Energy_ev	-3.922
PM7_COSMO_Area_square_ang	407.99
PM7_COSMO_Volue_cubic_ang	442.54
PM7_Electron_Affinity_ev	3.922
PM7_Ionization_Energy_ev	11.56
PM7_Energy_Gap_ev	7.638
PM7_Global_Hardness_ev	3.819
PM7_Global_Softness_ev	0.26184865147944486
PM7_Chemical_Potential_ev	-7.741
PM7_Electronigativity_ev	7.741
PM7_Back_Donation_Energy_ev	-0.95475
PM7_Electrophilicity_ev	7.8453889761717726
OPENEYE_Name	2-(benzimidazol-1-yl)ethyl-[[4-[2-(hydroxyamino)-2-oxo-ethoxy]-2-methoxy-phenyl]methyl]ammonium
SMILES	c1ccc2c(c1)ncn2CC[NH2+]Cc3ccc(cc3OC)OCC(=O)NO
Canonical_SMILES	ONC(=O)COc1ccc(c(c1)OC)C[NH2+]CCn1cnc2c1cccc2
InChI	1/C19H22N4O4/c1-26-18-10-15(27-12-19(24)22-25)7-6-14(18)11-20-8-9-23-13-21-16-4-2-3-5-17(16)23/h2-7,10,13,20,25H,8-9,11-12H2,1H3,(H,22,24)/p+1/fC19H23N4O4/h20,22H/q+1
InChI_3D	1S/C19H22N4O4/c1-26-18-10-15(27-12-19(24)22-25)7-6-14(18)11-20-8-9-23-13-21-16-4-2-3-5-17(16)23/h2-7,10,13,20,25H,8-9,11-12H2,1H3,(H,22,24)/p+1
AuxInfo	1/1/N:15,1,2,4,5,3,6,19,18,7,16,17,8,9,12,10,11,13,14,23,20,22,21,24,25,26,27/F:m/rA:50nCCCCCCCCCCCCCCCCCCCNNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;s3;d4;d5s10;s6d7;s7d9;;;s9;s14;;s18;d8s10;s8s11s18;s14;s16s19;d14;s22;s13s15;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;s23;s25;s23;/rC:;0,1.0058,0;3.7961,7.5304,0;.868,-.4979,0;.868,1.5137,0;4.1051,8.4814,0;5.7568,7.95,0;3.2858,.5022,0;4.4708,6.7853,0;1.736,-.0013,0;1.736,1.0058,0;5.082,8.6951,0;5.4546,6.9914,0;7.3413,10.0718,0;5.8197,5.2982,0;3.93,5.121,0;6.3641,9.8596,0;3.0029,2.2678,0;3.3119,3.2189,0;2.6938,-.3126,0;2.6938,1.3168,0;8.0137,9.3316,0;3.621,4.1699,0;7.6462,11.0242,0;8.9909,9.5438,0;6.1259,6.2502,0;5.3869,9.6474,0;-.4327,-.2506,0;-.4337,1.2545,0;3.3071,7.4257,0;.8677,-.9979,0;.868,2.0137,0;3.7694,8.852,0;6.2453,8.0568,0;3.7858,.5022,0;5.3437,5.4513,0;6.2957,5.1451,0;5.6666,4.8222,0;4.4055,4.9665,0;3.4545,5.2755,0;6.258,10.3482,0;6.4702,9.371,0;3.4784,2.1133,0;2.5273,2.4224,0;2.8364,3.3734,0;3.7874,3.0644,0;7.8613,8.8554,0;4.0965,4.0154,0;9.3271,9.1737,0;3.1454,4.3245,0;
Duplicates	CHEMBL5188335_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188335_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188335_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188335_p7.sdf