CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111035 (11963)

Formula C₂₀H₂₁N₃O

MW 319.41

InChIKey JGTLZJKIHHZHOX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.28

logP 4.0135

PSA 51.26

MR 99.6994

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.81044

PM7_Total_Energy_ev -3592.89568

PM7_Electronic_Energy_ev -27872.35914

PM7_Dipole_Debye 5.94543

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.346

PM7_LUMO_Energy_ev -0.168

PM7_COSMO_Area_square_ang 355.62

PM7_COSMO_Volue_cubic_ang 403.08

PM7_Electron_Affinity_ev 0.168

PM7_Ionization_Energy_ev 8.346

PM7_Energy_Gap_ev 8.178

PM7_Global_Hardness_ev 4.089

PM7_Global_Softness_ev 0.24455857177794083

PM7_Chemical_Potential_ev -4.257

PM7_Electronigativity_ev 4.257

PM7_Back_Donation_Energy_ev -1.02225

PM7_Electrophilicity_ev 2.2159512105649304

OPENEYE_Name (~{E})-3-(4-aminophenyl)-~{N}-methyl-~{N}-[(1-methylindol-2-yl)methyl]prop-2-enamide

SMILES c1ccc2c(c1)cc(n2C)CN(C(=O)C=Cc3ccc(cc3)N)C

Canonical_SMILES Nc1ccc(cc1)/C=C/C(=O)N(Cc1cc2c(n1C)cccc2)C

InChI 1/C20H21N3O/c1-22(20(24)12-9-15-7-10-17(21)11-8-15)14-18-13-16-5-3-4-6-19(16)23(18)2/h3-13H,14,21H2,1-2H3

InChI_3D 1S/C20H21N3O/c1-22(20(24)12-9-15-7-10-17(21)11-8-15)14-18-13-16-5-3-4-6-19(16)23(18)2/h3-13H,14,21H2,1-2H3/b12-9+

AuxInfo 1/0/N:19,18,1,2,3,6,4,5,15,7,8,16,9,20,11,10,13,14,12,17,22,23,21,24/E:(7,8)(10,11)/rA:45nCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3s9;s4d5;d6s10;s7d8;d9;s11;w15;s16;;;s14;s12s14s18;s13;s17s19s20;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s22;s22;/rC:;0,1.0058,0;.868,-.4978,0;8.7831,3.1022,0;8.7832,1.3672,0;.868,1.5138,0;9.7883,3.1022,0;9.7885,1.3672,0;2.6938,-.3125,0;1.736,-.0012,0;8.2857,2.2346,0;1.736,1.0058,0;10.2961,2.2348,0;3.2858,.5023,0;7.2857,2.2346,0;6.7857,1.3685,0;5.7857,1.3685,0;3.0028,2.268,0;5.7858,-.3636,0;4.2858,.5024,0;2.6938,1.3169,0;11.2961,2.2348,0;5.2858,.5024,0;5.2857,2.2345,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;8.5325,3.5348,0;8.5326,.9345,0;.868,2.0138,0;10.037,3.536,0;10.0372,.9335,0;2.8483,-.788,0;7.0357,2.6676,0;7.0358,.9355,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;6.2188,-.1136,0;5.3529,-.6136,0;6.0359,-.7966,0;4.2858,1.0024,0;4.2858,.0024,0;11.5461,2.6678,0;11.5461,1.8018,0;

Duplicates CHEMBL111035

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111035.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111035.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111035.sdf

Formula	C₂₀H₂₁N₃O
MW	319.41
InChIKey	JGTLZJKIHHZHOX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.28
logP	4.0135
PSA	51.26
MR	99.6994
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.81044
PM7_Total_Energy_ev	-3592.89568
PM7_Electronic_Energy_ev	-27872.35914
PM7_Dipole_Debye	5.94543
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.346
PM7_LUMO_Energy_ev	-0.168
PM7_COSMO_Area_square_ang	355.62
PM7_COSMO_Volue_cubic_ang	403.08
PM7_Electron_Affinity_ev	0.168
PM7_Ionization_Energy_ev	8.346
PM7_Energy_Gap_ev	8.178
PM7_Global_Hardness_ev	4.089
PM7_Global_Softness_ev	0.24455857177794083
PM7_Chemical_Potential_ev	-4.257
PM7_Electronigativity_ev	4.257
PM7_Back_Donation_Energy_ev	-1.02225
PM7_Electrophilicity_ev	2.2159512105649304
OPENEYE_Name	(~{E})-3-(4-aminophenyl)-~{N}-methyl-~{N}-[(1-methylindol-2-yl)methyl]prop-2-enamide
SMILES	c1ccc2c(c1)cc(n2C)CN(C(=O)C=Cc3ccc(cc3)N)C
Canonical_SMILES	Nc1ccc(cc1)/C=C/C(=O)N(Cc1cc2c(n1C)cccc2)C
InChI	1/C20H21N3O/c1-22(20(24)12-9-15-7-10-17(21)11-8-15)14-18-13-16-5-3-4-6-19(16)23(18)2/h3-13H,14,21H2,1-2H3
InChI_3D	1S/C20H21N3O/c1-22(20(24)12-9-15-7-10-17(21)11-8-15)14-18-13-16-5-3-4-6-19(16)23(18)2/h3-13H,14,21H2,1-2H3/b12-9+
AuxInfo	1/0/N:19,18,1,2,3,6,4,5,15,7,8,16,9,20,11,10,13,14,12,17,22,23,21,24/E:(7,8)(10,11)/rA:45nCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3s9;s4d5;d6s10;s7d8;d9;s11;w15;s16;;;s14;s12s14s18;s13;s17s19s20;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s22;s22;/rC:;0,1.0058,0;.868,-.4978,0;8.7831,3.1022,0;8.7832,1.3672,0;.868,1.5138,0;9.7883,3.1022,0;9.7885,1.3672,0;2.6938,-.3125,0;1.736,-.0012,0;8.2857,2.2346,0;1.736,1.0058,0;10.2961,2.2348,0;3.2858,.5023,0;7.2857,2.2346,0;6.7857,1.3685,0;5.7857,1.3685,0;3.0028,2.268,0;5.7858,-.3636,0;4.2858,.5024,0;2.6938,1.3169,0;11.2961,2.2348,0;5.2858,.5024,0;5.2857,2.2345,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;8.5325,3.5348,0;8.5326,.9345,0;.868,2.0138,0;10.037,3.536,0;10.0372,.9335,0;2.8483,-.788,0;7.0357,2.6676,0;7.0358,.9355,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;6.2188,-.1136,0;5.3529,-.6136,0;6.0359,-.7966,0;4.2858,1.0024,0;4.2858,.0024,0;11.5461,2.6678,0;11.5461,1.8018,0;
Duplicates	CHEMBL111035
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111035.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111035.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111035.sdf