CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188629 (2530618)

Formula C₁₈H₁₈N₄O₄

MW 354.36

InChIKey SOOFJTDYIBCYJZ-GZCIVNNFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.73

logP 3.0844

PSA 130.33

MR 94.2688

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.86077

PM7_Total_Energy_ev -4378.26479

PM7_Electronic_Energy_ev -31128.59507

PM7_Dipole_Debye 9.37639

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.08

PM7_LUMO_Energy_ev -1.053

PM7_COSMO_Area_square_ang 374.22

PM7_COSMO_Volue_cubic_ang 406.19

PM7_Electron_Affinity_ev 1.053

PM7_Ionization_Energy_ev 9.08

PM7_Energy_Gap_ev 8.027

PM7_Global_Hardness_ev 4.0135

PM7_Global_Softness_ev 0.24915908807773762

PM7_Chemical_Potential_ev -5.0665

PM7_Electronigativity_ev 5.0665

PM7_Back_Donation_Energy_ev -1.003375

PM7_Electrophilicity_ev 3.197884919646194

OPENEYE_Name 2-[4-[4-(hydroxyamino)-4-oxo-butoxy]phenyl]-1~{H}-benzimidazole-4-carboxamide

SMILES c1cc(c2c(c1)[nH]c(n2)c3ccc(cc3)OCCCC(=O)NO)C(=O)N

Canonical_SMILES ONC(=O)CCCOc1ccc(cc1)c1nc2c([nH]1)cccc2C(=O)N

InChI 1/C18H18N4O4/c19-17(24)13-3-1-4-14-16(13)21-18(20-14)11-6-8-12(9-7-11)26-10-2-5-15(23)22-25/h1,3-4,6-9,25H,2,5,10H2,(H2,19,24)(H,20,21)(H,22,23)/f/h20,22H,19H2

InChI_3D 1S/C18H18N4O4/c19-17(24)13-3-1-4-14-16(13)21-18(20-14)11-6-8-12(9-7-11)26-10-2-5-15(23)22-25/h1,3-4,6-9,25H,2,5,10H2,(H2,19,24)(H,20,21)(H,22,23)

AuxInfo 1/1/N:1,17,4,5,16,2,3,6,7,18,8,12,9,11,15,10,14,13,21,20,19,22,24,23,25,26/E:(6,7)(8,9)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;s2d3;s4;d9;d5s10;s6d7;s8;s9;;s15;s16;s17;s10d13;s11s13;s14;s15;d14;d15;s22;s12s18;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s20;s21;s21;s22;s25;/rC:;4.7832,.364,0;4.7834,-1.371,0;0,-1.0058,0;.868,.5079,0;5.7884,.364,0;5.7886,-1.371,0;4.2858,-.5035,0;.868,-1.5037,0;1.736,-1.0071,0;1.736,0,0;6.2962,-.5034,0;3.2858,-.5036,0;.8674,-2.5037,0;9.296,2.9609,0;8.796,2.0948,0;8.2961,1.2287,0;7.7961,.3627,0;2.6938,-1.3184,0;2.6938,.311,0;1.7332,-3.0042,0;8.7959,3.8268,0;.0011,-3.0032,0;10.296,2.9609,0;9.2959,4.6929,0;7.2962,-.5034,0;-.4337,.2487,0;4.5326,.7966,0;4.5327,-1.8037,0;-.4327,-1.2564,0;.868,1.0079,0;6.0371,.7978,0;6.0373,-1.8047,0;9.2291,1.8448,0;8.363,2.3448,0;8.7291,.9788,0;7.8631,1.4787,0;8.2292,.1127,0;7.3631,.6127,0;2.8483,.7865,0;2.1663,-2.7544,0;1.7329,-3.5042,0;8.2959,3.8268,0;9.0459,5.1259,0;

Duplicates CHEMBL5188629

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188629.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188629.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188629.sdf

Formula	C₁₈H₁₈N₄O₄
MW	354.36
InChIKey	SOOFJTDYIBCYJZ-GZCIVNNFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.73
logP	3.0844
PSA	130.33
MR	94.2688
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.86077
PM7_Total_Energy_ev	-4378.26479
PM7_Electronic_Energy_ev	-31128.59507
PM7_Dipole_Debye	9.37639
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.08
PM7_LUMO_Energy_ev	-1.053
PM7_COSMO_Area_square_ang	374.22
PM7_COSMO_Volue_cubic_ang	406.19
PM7_Electron_Affinity_ev	1.053
PM7_Ionization_Energy_ev	9.08
PM7_Energy_Gap_ev	8.027
PM7_Global_Hardness_ev	4.0135
PM7_Global_Softness_ev	0.24915908807773762
PM7_Chemical_Potential_ev	-5.0665
PM7_Electronigativity_ev	5.0665
PM7_Back_Donation_Energy_ev	-1.003375
PM7_Electrophilicity_ev	3.197884919646194
OPENEYE_Name	2-[4-[4-(hydroxyamino)-4-oxo-butoxy]phenyl]-1~{H}-benzimidazole-4-carboxamide
SMILES	c1cc(c2c(c1)[nH]c(n2)c3ccc(cc3)OCCCC(=O)NO)C(=O)N
Canonical_SMILES	ONC(=O)CCCOc1ccc(cc1)c1nc2c([nH]1)cccc2C(=O)N
InChI	1/C18H18N4O4/c19-17(24)13-3-1-4-14-16(13)21-18(20-14)11-6-8-12(9-7-11)26-10-2-5-15(23)22-25/h1,3-4,6-9,25H,2,5,10H2,(H2,19,24)(H,20,21)(H,22,23)/f/h20,22H,19H2
InChI_3D	1S/C18H18N4O4/c19-17(24)13-3-1-4-14-16(13)21-18(20-14)11-6-8-12(9-7-11)26-10-2-5-15(23)22-25/h1,3-4,6-9,25H,2,5,10H2,(H2,19,24)(H,20,21)(H,22,23)
AuxInfo	1/1/N:1,17,4,5,16,2,3,6,7,18,8,12,9,11,15,10,14,13,21,20,19,22,24,23,25,26/E:(6,7)(8,9)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;s2d3;s4;d9;d5s10;s6d7;s8;s9;;s15;s16;s17;s10d13;s11s13;s14;s15;d14;d15;s22;s12s18;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s20;s21;s21;s22;s25;/rC:;4.7832,.364,0;4.7834,-1.371,0;0,-1.0058,0;.868,.5079,0;5.7884,.364,0;5.7886,-1.371,0;4.2858,-.5035,0;.868,-1.5037,0;1.736,-1.0071,0;1.736,0,0;6.2962,-.5034,0;3.2858,-.5036,0;.8674,-2.5037,0;9.296,2.9609,0;8.796,2.0948,0;8.2961,1.2287,0;7.7961,.3627,0;2.6938,-1.3184,0;2.6938,.311,0;1.7332,-3.0042,0;8.7959,3.8268,0;.0011,-3.0032,0;10.296,2.9609,0;9.2959,4.6929,0;7.2962,-.5034,0;-.4337,.2487,0;4.5326,.7966,0;4.5327,-1.8037,0;-.4327,-1.2564,0;.868,1.0079,0;6.0371,.7978,0;6.0373,-1.8047,0;9.2291,1.8448,0;8.363,2.3448,0;8.7291,.9788,0;7.8631,1.4787,0;8.2292,.1127,0;7.3631,.6127,0;2.8483,.7865,0;2.1663,-2.7544,0;1.7329,-3.5042,0;8.2959,3.8268,0;9.0459,5.1259,0;
Duplicates	CHEMBL5188629
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188629.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188629.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188629.sdf