CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190751 (2533008)

Formula C₂₁H₂₃N₃O₃

MW 365.43

InChIKey HJPMTVCCDUMPLT-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.88

logP 3.3718

PSA 75.85

MR 106.924

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.48851

PM7_Total_Energy_ev -4333.06889

PM7_Electronic_Energy_ev -37047.29026

PM7_Dipole_Debye 4.1539

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.278

PM7_LUMO_Energy_ev -0.456

PM7_COSMO_Area_square_ang 349.71

PM7_COSMO_Volue_cubic_ang 468.66

PM7_Electron_Affinity_ev 0.456

PM7_Ionization_Energy_ev 8.278

PM7_Energy_Gap_ev 7.822

PM7_Global_Hardness_ev 3.911

PM7_Global_Softness_ev 0.25568908207619534

PM7_Chemical_Potential_ev -4.367

PM7_Electronigativity_ev 4.367

PM7_Back_Donation_Energy_ev -0.97775

PM7_Electrophilicity_ev 2.4380834824852977

OPENEYE_Name ~{N}-[2-[(~{E})-(2-hydroxy-5-methoxy-phenyl)methyleneamino]ethyl]-3-indol-1-yl-propanamide

SMILES c1ccc2c(c1)ccn2CCC(=O)NCCN=Cc3cc(ccc3O)OC

Canonical_SMILES COc1ccc(c(c1)/C=N/CCNC(=O)CCn1ccc2c1cccc2)O

InChI 1/C21H23N3O3/c1-27-18-6-7-20(25)17(14-18)15-22-10-11-23-21(26)9-13-24-12-8-16-4-2-3-5-19(16)24/h2-8,12,14-15,25H,9-11,13H2,1H3,(H,23,26)/f/h23H

InChI_3D 1S/C21H23N3O3/c1-27-18-6-7-20(25)17(14-18)15-22-10-11-23-21(26)9-13-24-12-8-16-4-2-3-5-19(16)24/h2-8,12,14-15,25H,9-11,13H2,1H3,(H,23,26)/b22-15+

AuxInfo 1/1/N:17,1,2,3,4,5,6,7,18,19,21,9,20,8,15,10,11,13,12,14,16,22,24,23,26,25,27/F:m/rA:50nCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d7;d3s7;s8;d4s10;s5d8;s6d11;s11;;;s16;;s18;s19;w15s19;s9s12s20;s16s21;d16;s14;s13s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;s26;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;-3.7691,7.3314,0;-3.0241,8.0062,0;2.6938,-.3125,0;-2.6043,6.0455,0;3.2858,.5023,0;1.736,-.0012,0;-1.8593,6.7203,0;1.736,1.0058,0;-3.5555,6.3545,0;-2.0654,7.7041,0;-.9083,6.4113,0;2.3608,3.528,0;-4.0858,4.7056,0;3.3118,3.219,0;.2507,5.1242,0;3.0028,2.268,0;1.2018,4.8152,0;-.7004,5.4332,0;2.6938,1.3169,0;2.1528,4.5062,0;1.6176,2.8589,0;-1.3243,8.3755,0;-4.2966,5.6832,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;-4.2453,7.4838,0;-3.1309,8.4947,0;2.8483,-.788,0;-2.4997,5.5566,0;3.7858,.5023,0;-.5367,6.7459,0;-3.597,4.811,0;-4.5746,4.6002,0;-3.9804,4.2169,0;3.7873,3.0645,0;3.4663,3.6945,0;.4052,5.5997,0;.0962,4.6487,0;3.4783,2.1135,0;2.5273,2.4225,0;1.0473,4.3396,0;1.3563,5.2907,0;2.5244,4.8407,0;-1.4297,8.8642,0;

Duplicates CHEMBL5190751

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190751.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190751.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190751.sdf

Formula	C₂₁H₂₃N₃O₃
MW	365.43
InChIKey	HJPMTVCCDUMPLT-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.88
logP	3.3718
PSA	75.85
MR	106.924
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.48851
PM7_Total_Energy_ev	-4333.06889
PM7_Electronic_Energy_ev	-37047.29026
PM7_Dipole_Debye	4.1539
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.278
PM7_LUMO_Energy_ev	-0.456
PM7_COSMO_Area_square_ang	349.71
PM7_COSMO_Volue_cubic_ang	468.66
PM7_Electron_Affinity_ev	0.456
PM7_Ionization_Energy_ev	8.278
PM7_Energy_Gap_ev	7.822
PM7_Global_Hardness_ev	3.911
PM7_Global_Softness_ev	0.25568908207619534
PM7_Chemical_Potential_ev	-4.367
PM7_Electronigativity_ev	4.367
PM7_Back_Donation_Energy_ev	-0.97775
PM7_Electrophilicity_ev	2.4380834824852977
OPENEYE_Name	~{N}-[2-[(~{E})-(2-hydroxy-5-methoxy-phenyl)methyleneamino]ethyl]-3-indol-1-yl-propanamide
SMILES	c1ccc2c(c1)ccn2CCC(=O)NCCN=Cc3cc(ccc3O)OC
Canonical_SMILES	COc1ccc(c(c1)/C=N/CCNC(=O)CCn1ccc2c1cccc2)O
InChI	1/C21H23N3O3/c1-27-18-6-7-20(25)17(14-18)15-22-10-11-23-21(26)9-13-24-12-8-16-4-2-3-5-19(16)24/h2-8,12,14-15,25H,9-11,13H2,1H3,(H,23,26)/f/h23H
InChI_3D	1S/C21H23N3O3/c1-27-18-6-7-20(25)17(14-18)15-22-10-11-23-21(26)9-13-24-12-8-16-4-2-3-5-19(16)24/h2-8,12,14-15,25H,9-11,13H2,1H3,(H,23,26)/b22-15+
AuxInfo	1/1/N:17,1,2,3,4,5,6,7,18,19,21,9,20,8,15,10,11,13,12,14,16,22,24,23,26,25,27/F:m/rA:50nCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d7;d3s7;s8;d4s10;s5d8;s6d11;s11;;;s16;;s18;s19;w15s19;s9s12s20;s16s21;d16;s14;s13s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;s26;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;-3.7691,7.3314,0;-3.0241,8.0062,0;2.6938,-.3125,0;-2.6043,6.0455,0;3.2858,.5023,0;1.736,-.0012,0;-1.8593,6.7203,0;1.736,1.0058,0;-3.5555,6.3545,0;-2.0654,7.7041,0;-.9083,6.4113,0;2.3608,3.528,0;-4.0858,4.7056,0;3.3118,3.219,0;.2507,5.1242,0;3.0028,2.268,0;1.2018,4.8152,0;-.7004,5.4332,0;2.6938,1.3169,0;2.1528,4.5062,0;1.6176,2.8589,0;-1.3243,8.3755,0;-4.2966,5.6832,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;-4.2453,7.4838,0;-3.1309,8.4947,0;2.8483,-.788,0;-2.4997,5.5566,0;3.7858,.5023,0;-.5367,6.7459,0;-3.597,4.811,0;-4.5746,4.6002,0;-3.9804,4.2169,0;3.7873,3.0645,0;3.4663,3.6945,0;.4052,5.5997,0;.0962,4.6487,0;3.4783,2.1135,0;2.5273,2.4225,0;1.0473,4.3396,0;1.3563,5.2907,0;2.5244,4.8407,0;-1.4297,8.8642,0;
Duplicates	CHEMBL5190751
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190751.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190751.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190751.sdf