CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199738 (2542733)

Formula C₁₈H₁₈N₄O₄

MW 354.36

InChIKey DOTPXIISPOLXRL-WNVDMVQFNA-N

Entry_Date 2023-10-01

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 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.51

logP 2.88

PSA 119.47

MR 93.8091

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.85972

PM7_Total_Energy_ev -4377.05692

PM7_Electronic_Energy_ev -31192.37699

PM7_Dipole_Debye 9.25715

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.89

PM7_LUMO_Energy_ev -1.305

PM7_COSMO_Area_square_ang 373.9

PM7_COSMO_Volue_cubic_ang 406.05

PM7_Electron_Affinity_ev 1.305

PM7_Ionization_Energy_ev 8.89

PM7_Energy_Gap_ev 7.585

PM7_Global_Hardness_ev 3.7925

PM7_Global_Softness_ev 0.26367831245880025

PM7_Chemical_Potential_ev -5.0975

PM7_Electronigativity_ev 5.0975

PM7_Back_Donation_Energy_ev -0.948125

PM7_Electrophilicity_ev 3.425775379037574

OPENEYE_Name 2-[4-[4-(hydroxyamino)-4-oxo-butoxy]phenyl]indazole-7-carboxamide

SMILES c1cc2cn(nc2c(c1)C(=O)N)c3ccc(cc3)OCCCC(=O)NO

Canonical_SMILES ONC(=O)CCCOc1ccc(cc1)n1cc2c(n1)c(ccc2)C(=O)N

InChI 1/C18H18N4O4/c19-18(24)15-4-1-3-12-11-22(20-17(12)15)13-6-8-14(9-7-13)26-10-2-5-16(23)21-25/h1,3-4,6-9,11,25H,2,5,10H2,(H2,19,24)(H,21,23)/f/h21H,19H2

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

AuxInfo 1/1/N:1,17,2,3,16,4,5,6,7,18,8,9,12,13,10,15,11,14,21,19,22,20,24,23,25,26/E:(6,7)(8,9)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;s2d8;d3;s9s10;s4d5;s6d7;s10;;s15;s16;s17;d11;s8s12s19;s14;s15;d14;d15;s22;s13s18;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s21;s21;s22;s25;/rC:;.868,-.4979,0;0,1.0058,0;4.7832,1.3698,0;4.7834,-.3652,0;5.7884,1.3698,0;5.7886,-.3652,0;2.6938,-.3126,0;1.736,-.0013,0;.868,1.5137,0;1.736,1.0058,0;4.2858,.5023,0;6.2962,.5024,0;.868,2.5137,0;9.296,3.9667,0;8.796,3.1006,0;8.2961,2.2345,0;7.7961,1.3685,0;2.6938,1.3168,0;3.2858,.5022,0;1.734,3.0137,0;8.7959,4.8326,0;.002,3.0137,0;10.296,3.9667,0;9.2959,5.6987,0;7.2962,.5024,0;-.4327,-.2506,0;.8677,-.9979,0;-.4337,1.2545,0;4.5326,1.8024,0;4.5327,-.7979,0;6.0371,1.8036,0;6.0373,-.7989,0;2.8483,-.7881,0;9.2291,2.8506,0;8.363,3.3506,0;8.7291,1.9846,0;7.8631,2.4845,0;8.2292,1.1185,0;7.3631,1.6185,0;2.167,2.7637,0;1.734,3.5137,0;8.2959,4.8326,0;9.0459,6.1317,0;

Duplicates CHEMBL5199738

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199738.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199738.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199738.sdf

Formula	C₁₈H₁₈N₄O₄
MW	354.36
InChIKey	DOTPXIISPOLXRL-WNVDMVQFNA-N
Entry_Date	2023-10-01
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	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.51
logP	2.88
PSA	119.47
MR	93.8091
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.85972
PM7_Total_Energy_ev	-4377.05692
PM7_Electronic_Energy_ev	-31192.37699
PM7_Dipole_Debye	9.25715
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.89
PM7_LUMO_Energy_ev	-1.305
PM7_COSMO_Area_square_ang	373.9
PM7_COSMO_Volue_cubic_ang	406.05
PM7_Electron_Affinity_ev	1.305
PM7_Ionization_Energy_ev	8.89
PM7_Energy_Gap_ev	7.585
PM7_Global_Hardness_ev	3.7925
PM7_Global_Softness_ev	0.26367831245880025
PM7_Chemical_Potential_ev	-5.0975
PM7_Electronigativity_ev	5.0975
PM7_Back_Donation_Energy_ev	-0.948125
PM7_Electrophilicity_ev	3.425775379037574
OPENEYE_Name	2-[4-[4-(hydroxyamino)-4-oxo-butoxy]phenyl]indazole-7-carboxamide
SMILES	c1cc2cn(nc2c(c1)C(=O)N)c3ccc(cc3)OCCCC(=O)NO
Canonical_SMILES	ONC(=O)CCCOc1ccc(cc1)n1cc2c(n1)c(ccc2)C(=O)N
InChI	1/C18H18N4O4/c19-18(24)15-4-1-3-12-11-22(20-17(12)15)13-6-8-14(9-7-13)26-10-2-5-16(23)21-25/h1,3-4,6-9,11,25H,2,5,10H2,(H2,19,24)(H,21,23)/f/h21H,19H2
InChI_3D	1S/C18H18N4O4/c19-18(24)15-4-1-3-12-11-22(20-17(12)15)13-6-8-14(9-7-13)26-10-2-5-16(23)21-25/h1,3-4,6-9,11,25H,2,5,10H2,(H2,19,24)(H,21,23)
AuxInfo	1/1/N:1,17,2,3,16,4,5,6,7,18,8,9,12,13,10,15,11,14,21,19,22,20,24,23,25,26/E:(6,7)(8,9)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;s2d8;d3;s9s10;s4d5;s6d7;s10;;s15;s16;s17;d11;s8s12s19;s14;s15;d14;d15;s22;s13s18;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s21;s21;s22;s25;/rC:;.868,-.4979,0;0,1.0058,0;4.7832,1.3698,0;4.7834,-.3652,0;5.7884,1.3698,0;5.7886,-.3652,0;2.6938,-.3126,0;1.736,-.0013,0;.868,1.5137,0;1.736,1.0058,0;4.2858,.5023,0;6.2962,.5024,0;.868,2.5137,0;9.296,3.9667,0;8.796,3.1006,0;8.2961,2.2345,0;7.7961,1.3685,0;2.6938,1.3168,0;3.2858,.5022,0;1.734,3.0137,0;8.7959,4.8326,0;.002,3.0137,0;10.296,3.9667,0;9.2959,5.6987,0;7.2962,.5024,0;-.4327,-.2506,0;.8677,-.9979,0;-.4337,1.2545,0;4.5326,1.8024,0;4.5327,-.7979,0;6.0371,1.8036,0;6.0373,-.7989,0;2.8483,-.7881,0;9.2291,2.8506,0;8.363,3.3506,0;8.7291,1.9846,0;7.8631,2.4845,0;8.2292,1.1185,0;7.3631,1.6185,0;2.167,2.7637,0;1.734,3.5137,0;8.2959,4.8326,0;9.0459,6.1317,0;
Duplicates	CHEMBL5199738
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199738.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199738.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199738.sdf