CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188236 (2530198)

Formula C₂₂H₂₅N₃O₄

MW 395.46

InChIKey QASCQKJNWHXHJE-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 11

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.74

logP 3.3804

PSA 85.08

MR 113.416

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.713

PM7_Total_Energy_ev -4778.03321

PM7_Electronic_Energy_ev -43559.22673

PM7_Dipole_Debye 5.05849

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.298

PM7_LUMO_Energy_ev 0.019

PM7_COSMO_Area_square_ang 357.06

PM7_COSMO_Volue_cubic_ang 494.4

PM7_Electron_Affinity_ev -0.019

PM7_Ionization_Energy_ev 8.298

PM7_Energy_Gap_ev 8.317

PM7_Global_Hardness_ev 4.1585

PM7_Global_Softness_ev 0.24047132379463748

PM7_Chemical_Potential_ev -4.1395

PM7_Electronigativity_ev 4.1395

PM7_Back_Donation_Energy_ev -1.039625

PM7_Electrophilicity_ev 2.0602934050739448

OPENEYE_Name ~{N}-[2-[(~{E})-(2-hydroxy-4,6-dimethoxy-phenyl)methyleneamino]ethyl]-3-indol-1-yl-propanamide

SMILES c1ccc2c(c1)ccn2CCC(=O)NCCN=Cc3c(cc(cc3OC)OC)O

Canonical_SMILES COc1cc(O)c(c(c1)OC)/C=N/CCNC(=O)CCn1ccc2c1cccc2

InChI 1/C22H25N3O4/c1-28-17-13-20(26)18(21(14-17)29-2)15-23-9-10-24-22(27)8-12-25-11-7-16-5-3-4-6-19(16)25/h3-7,11,13-15,26H,8-10,12H2,1-2H3,(H,24,27)/f/h24H

InChI_3D 1S/C22H25N3O4/c1-28-17-13-20(26)18(21(14-17)29-2)15-23-9-10-24-22(27)8-12-25-11-7-16-5-3-4-6-19(16)25/h3-7,11,13-15,26H,8-10,12H2,1-2H3,(H,24,27)/b23-15+

AuxInfo 1/1/N:17,18,1,2,3,4,5,19,20,22,8,21,6,7,15,9,12,10,11,13,14,16,23,25,24,27,26,28,29/F:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;d3s5;;d4s9;d6s7;s6d10;d7s10;s10;;;;s16;;s19;s20;w15s20;s8s11s21;s16s22;d16;s13;s12s17;s14s18;s1;s2;s3;s4;s5;s6;s7;s8;s15;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;s27;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.6938,-.3125,0;6.4473,10.0863,0;8.099,9.5549,0;3.2858,.5023,0;1.736,-.0012,0;6.8131,8.3902,0;1.736,1.0058,0;7.4242,10.2999,0;6.1383,9.1352,0;7.7969,8.5963,0;6.5041,7.4391,0;3.6208,4.1701,0;8.7063,11.4646,0;9.4458,8.0659,0;3.3118,3.219,0;5.217,6.2801,0;3.0028,2.268,0;4.908,5.3291,0;5.526,7.2312,0;2.6938,1.3169,0;4.599,4.378,0;2.9517,4.9132,0;5.1605,8.9258,0;7.729,11.2523,0;8.4683,7.8551,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.8483,-.788,0;6.1116,10.4569,0;8.5875,9.6618,0;3.7858,.5023,0;6.8387,7.0675,0;8.8124,10.976,0;8.6001,11.9532,0;9.1949,11.5707,0;9.3404,8.5547,0;9.5512,7.5771,0;9.9345,8.1713,0;2.8363,3.3735,0;3.7873,3.0645,0;5.6925,6.1256,0;4.7414,6.4346,0;2.5273,2.4225,0;3.4783,2.1135,0;4.4324,5.4836,0;5.3835,5.1746,0;4.9335,4.0064,0;5.0067,8.45,0;

Duplicates CHEMBL5188236

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188236.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188236.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188236.sdf

Formula	C₂₂H₂₅N₃O₄
MW	395.46
InChIKey	QASCQKJNWHXHJE-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	11
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.74
logP	3.3804
PSA	85.08
MR	113.416
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.713
PM7_Total_Energy_ev	-4778.03321
PM7_Electronic_Energy_ev	-43559.22673
PM7_Dipole_Debye	5.05849
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.298
PM7_LUMO_Energy_ev	0.019
PM7_COSMO_Area_square_ang	357.06
PM7_COSMO_Volue_cubic_ang	494.4
PM7_Electron_Affinity_ev	-0.019
PM7_Ionization_Energy_ev	8.298
PM7_Energy_Gap_ev	8.317
PM7_Global_Hardness_ev	4.1585
PM7_Global_Softness_ev	0.24047132379463748
PM7_Chemical_Potential_ev	-4.1395
PM7_Electronigativity_ev	4.1395
PM7_Back_Donation_Energy_ev	-1.039625
PM7_Electrophilicity_ev	2.0602934050739448
OPENEYE_Name	~{N}-[2-[(~{E})-(2-hydroxy-4,6-dimethoxy-phenyl)methyleneamino]ethyl]-3-indol-1-yl-propanamide
SMILES	c1ccc2c(c1)ccn2CCC(=O)NCCN=Cc3c(cc(cc3OC)OC)O
Canonical_SMILES	COc1cc(O)c(c(c1)OC)/C=N/CCNC(=O)CCn1ccc2c1cccc2
InChI	1/C22H25N3O4/c1-28-17-13-20(26)18(21(14-17)29-2)15-23-9-10-24-22(27)8-12-25-11-7-16-5-3-4-6-19(16)25/h3-7,11,13-15,26H,8-10,12H2,1-2H3,(H,24,27)/f/h24H
InChI_3D	1S/C22H25N3O4/c1-28-17-13-20(26)18(21(14-17)29-2)15-23-9-10-24-22(27)8-12-25-11-7-16-5-3-4-6-19(16)25/h3-7,11,13-15,26H,8-10,12H2,1-2H3,(H,24,27)/b23-15+
AuxInfo	1/1/N:17,18,1,2,3,4,5,19,20,22,8,21,6,7,15,9,12,10,11,13,14,16,23,25,24,27,26,28,29/F:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;d3s5;;d4s9;d6s7;s6d10;d7s10;s10;;;;s16;;s19;s20;w15s20;s8s11s21;s16s22;d16;s13;s12s17;s14s18;s1;s2;s3;s4;s5;s6;s7;s8;s15;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;s27;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.6938,-.3125,0;6.4473,10.0863,0;8.099,9.5549,0;3.2858,.5023,0;1.736,-.0012,0;6.8131,8.3902,0;1.736,1.0058,0;7.4242,10.2999,0;6.1383,9.1352,0;7.7969,8.5963,0;6.5041,7.4391,0;3.6208,4.1701,0;8.7063,11.4646,0;9.4458,8.0659,0;3.3118,3.219,0;5.217,6.2801,0;3.0028,2.268,0;4.908,5.3291,0;5.526,7.2312,0;2.6938,1.3169,0;4.599,4.378,0;2.9517,4.9132,0;5.1605,8.9258,0;7.729,11.2523,0;8.4683,7.8551,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.8483,-.788,0;6.1116,10.4569,0;8.5875,9.6618,0;3.7858,.5023,0;6.8387,7.0675,0;8.8124,10.976,0;8.6001,11.9532,0;9.1949,11.5707,0;9.3404,8.5547,0;9.5512,7.5771,0;9.9345,8.1713,0;2.8363,3.3735,0;3.7873,3.0645,0;5.6925,6.1256,0;4.7414,6.4346,0;2.5273,2.4225,0;3.4783,2.1135,0;4.4324,5.4836,0;5.3835,5.1746,0;4.9335,4.0064,0;5.0067,8.45,0;
Duplicates	CHEMBL5188236
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188236.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188236.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188236.sdf