CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107258 (7734)

Formula C₁₇H₁₅N₃O₃

MW 309.32

InChIKey MNGWTRIVKCGHEF-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.75

logP 3.0369

PSA 86.71

MR 87.9819

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.08837

PM7_Total_Energy_ev -3732.92391

PM7_Electronic_Energy_ev -25156.35943

PM7_Dipole_Debye 2.78518

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.34

PM7_LUMO_Energy_ev -0.611

PM7_COSMO_Area_square_ang 337.99

PM7_COSMO_Volue_cubic_ang 354.96

PM7_Electron_Affinity_ev 0.611

PM7_Ionization_Energy_ev 8.34

PM7_Energy_Gap_ev 7.729

PM7_Global_Hardness_ev 3.8645

PM7_Global_Softness_ev 0.258765687669815

PM7_Chemical_Potential_ev -4.4755

PM7_Electronigativity_ev 4.4755

PM7_Back_Donation_Energy_ev -0.966125

PM7_Electrophilicity_ev 2.5915513326432915

OPENEYE_Name 4-hydroxy-~{N}-[(~{E})-1~{H}-indol-3-ylmethyleneamino]-3-methoxy-benzamide

SMILES c1ccc2c(c1)c(c[nH]2)C=NNC(=O)c3ccc(c(c3)OC)O

Canonical_SMILES COc1cc(ccc1O)C(=O)N/N=C/c1c[nH]c2c1cccc2

InChI 1/C17H15N3O3/c1-23-16-8-11(6-7-15(16)21)17(22)20-19-10-12-9-18-14-5-3-2-4-13(12)14/h2-10,18,21H,1H3,(H,20,22)/f/h20H

InChI_3D 1S/C17H15N3O3/c1-23-16-8-11(6-7-15(16)21)17(22)20-19-10-12-9-18-14-5-3-2-4-13(12)14/h2-10,18,21H,1H3,(H,20,22)/b19-10+

AuxInfo 1/1/N:17,1,2,3,5,4,6,7,8,15,10,11,9,12,13,14,16,19,18,20,22,21,23/F:m/rA:38nCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d3;s4d7;d8s9;d5s9;s6;s7d13;s11;s10;;w15;s8s12;s16s18;d16;s13;s14s17;s1;s2;s3;s4;s5;s6;s7;s8;s15;s17;s17;s17;s19;s20;s22;/rC:;0,1.0058,0;.868,-.4978,0;6.5548,-3.791,0;.868,1.5138,0;6.868,-4.7408,0;4.9054,-4.3296,0;3.2858,.5023,0;1.736,-.0012,0;5.577,-3.5816,0;2.6938,-.3125,0;1.736,1.0058,0;6.1964,-5.4887,0;5.2117,-5.2869,0;3.0028,-1.2636,0;5.268,-2.6306,0;4.854,-6.9816,0;3.9809,-1.4715,0;2.6938,1.3169,0;4.2899,-2.4226,0;5.9372,-1.8875,0;6.5096,-6.4384,0;4.5436,-6.031,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;6.8889,-3.419,0;.868,2.0138,0;7.3573,-4.8433,0;4.4165,-4.2249,0;3.7858,.5023,0;2.6682,-1.6351,0;5.3293,-6.8265,0;4.3787,-7.1368,0;5.0092,-7.4569,0;2.8483,1.7924,0;3.9553,-2.7942,0;6.9991,-6.5402,0;

Duplicates CHEMBL107258

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107258.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107258.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107258.sdf

Formula	C₁₇H₁₅N₃O₃
MW	309.32
InChIKey	MNGWTRIVKCGHEF-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.75
logP	3.0369
PSA	86.71
MR	87.9819
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.08837
PM7_Total_Energy_ev	-3732.92391
PM7_Electronic_Energy_ev	-25156.35943
PM7_Dipole_Debye	2.78518
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.34
PM7_LUMO_Energy_ev	-0.611
PM7_COSMO_Area_square_ang	337.99
PM7_COSMO_Volue_cubic_ang	354.96
PM7_Electron_Affinity_ev	0.611
PM7_Ionization_Energy_ev	8.34
PM7_Energy_Gap_ev	7.729
PM7_Global_Hardness_ev	3.8645
PM7_Global_Softness_ev	0.258765687669815
PM7_Chemical_Potential_ev	-4.4755
PM7_Electronigativity_ev	4.4755
PM7_Back_Donation_Energy_ev	-0.966125
PM7_Electrophilicity_ev	2.5915513326432915
OPENEYE_Name	4-hydroxy-~{N}-[(~{E})-1~{H}-indol-3-ylmethyleneamino]-3-methoxy-benzamide
SMILES	c1ccc2c(c1)c(c[nH]2)C=NNC(=O)c3ccc(c(c3)OC)O
Canonical_SMILES	COc1cc(ccc1O)C(=O)N/N=C/c1c[nH]c2c1cccc2
InChI	1/C17H15N3O3/c1-23-16-8-11(6-7-15(16)21)17(22)20-19-10-12-9-18-14-5-3-2-4-13(12)14/h2-10,18,21H,1H3,(H,20,22)/f/h20H
InChI_3D	1S/C17H15N3O3/c1-23-16-8-11(6-7-15(16)21)17(22)20-19-10-12-9-18-14-5-3-2-4-13(12)14/h2-10,18,21H,1H3,(H,20,22)/b19-10+
AuxInfo	1/1/N:17,1,2,3,5,4,6,7,8,15,10,11,9,12,13,14,16,19,18,20,22,21,23/F:m/rA:38nCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d3;s4d7;d8s9;d5s9;s6;s7d13;s11;s10;;w15;s8s12;s16s18;d16;s13;s14s17;s1;s2;s3;s4;s5;s6;s7;s8;s15;s17;s17;s17;s19;s20;s22;/rC:;0,1.0058,0;.868,-.4978,0;6.5548,-3.791,0;.868,1.5138,0;6.868,-4.7408,0;4.9054,-4.3296,0;3.2858,.5023,0;1.736,-.0012,0;5.577,-3.5816,0;2.6938,-.3125,0;1.736,1.0058,0;6.1964,-5.4887,0;5.2117,-5.2869,0;3.0028,-1.2636,0;5.268,-2.6306,0;4.854,-6.9816,0;3.9809,-1.4715,0;2.6938,1.3169,0;4.2899,-2.4226,0;5.9372,-1.8875,0;6.5096,-6.4384,0;4.5436,-6.031,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;6.8889,-3.419,0;.868,2.0138,0;7.3573,-4.8433,0;4.4165,-4.2249,0;3.7858,.5023,0;2.6682,-1.6351,0;5.3293,-6.8265,0;4.3787,-7.1368,0;5.0092,-7.4569,0;2.8483,1.7924,0;3.9553,-2.7942,0;6.9991,-6.5402,0;
Duplicates	CHEMBL107258
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107258.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107258.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107258.sdf