CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111251 (12235)

Formula C₁₉H₁₉N₃O

MW 305.38

InChIKey LGENXSSEFBSKIU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.87

logP 3.2451

PSA 38.13

MR 93.09

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 54.43446

PM7_Total_Energy_ev -3442.6622

PM7_Electronic_Energy_ev -26035.3651

PM7_Dipole_Debye 5.25516

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.42

PM7_LUMO_Energy_ev -0.82

PM7_COSMO_Area_square_ang 337.6

PM7_COSMO_Volue_cubic_ang 384.18

PM7_Electron_Affinity_ev 0.82

PM7_Ionization_Energy_ev 8.42

PM7_Energy_Gap_ev 7.6

PM7_Global_Hardness_ev 3.8

PM7_Global_Softness_ev 0.2631578947368421

PM7_Chemical_Potential_ev -4.62

PM7_Electronigativity_ev 4.62

PM7_Back_Donation_Energy_ev -0.95

PM7_Electrophilicity_ev 2.8084736842105262

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

SMILES c1ccc2c(c1)cc(n2C)CN(C(=O)C=Cc3cccnc3)C

Canonical_SMILES O=C(N(Cc1cc2c(n1C)cccc2)C)/C=C/c1cccnc1

InChI 1/C19H19N3O/c1-21(19(23)10-9-15-6-5-11-20-13-15)14-17-12-16-7-3-4-8-18(16)22(17)2/h3-13H,14H2,1-2H3

InChI_3D 1S/C19H19N3O/c1-21(19(23)10-9-15-6-5-11-20-13-15)14-17-12-16-7-3-4-8-18(16)22(17)2/h3-13H,14H2,1-2H3/b10-9+

AuxInfo 1/0/N:18,17,1,2,3,5,4,6,14,15,8,7,9,19,11,10,13,12,16,20,22,21,23/rA:42nCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;s3;;d4s7;s5d9;d6s10;d7;s11;w14;s15;;;s13;d8s9;s12s13s17;s16s18s19;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;/rC:;0,1.0058,0;9.7869,3.1044,0;.868,-.4978,0;8.7869,3.1,0;.868,1.5138,0;2.6938,-.3125,0;10.2909,2.2346,0;8.7896,1.3649,0;1.736,-.0012,0;8.2857,2.2346,0;1.736,1.0058,0;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;9.7947,1.3605,0;2.6938,1.3169,0;5.2858,.5024,0;5.2857,2.2345,0;-.4327,-.2506,0;-.4337,1.2545,0;10.0357,3.5382,0;.8677,-.9978,0;8.5363,3.5326,0;.868,2.0138,0;2.8483,-.788,0;10.7908,2.2369,0;8.539,.9322,0;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;

Duplicates CHEMBL111251

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111251.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111251.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111251.sdf

Formula	C₁₉H₁₉N₃O
MW	305.38
InChIKey	LGENXSSEFBSKIU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.87
logP	3.2451
PSA	38.13
MR	93.09
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	54.43446
PM7_Total_Energy_ev	-3442.6622
PM7_Electronic_Energy_ev	-26035.3651
PM7_Dipole_Debye	5.25516
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.42
PM7_LUMO_Energy_ev	-0.82
PM7_COSMO_Area_square_ang	337.6
PM7_COSMO_Volue_cubic_ang	384.18
PM7_Electron_Affinity_ev	0.82
PM7_Ionization_Energy_ev	8.42
PM7_Energy_Gap_ev	7.6
PM7_Global_Hardness_ev	3.8
PM7_Global_Softness_ev	0.2631578947368421
PM7_Chemical_Potential_ev	-4.62
PM7_Electronigativity_ev	4.62
PM7_Back_Donation_Energy_ev	-0.95
PM7_Electrophilicity_ev	2.8084736842105262
OPENEYE_Name	(~{E})-~{N}-methyl-~{N}-[(1-methylindol-2-yl)methyl]-3-(3-pyridyl)prop-2-enamide
SMILES	c1ccc2c(c1)cc(n2C)CN(C(=O)C=Cc3cccnc3)C
Canonical_SMILES	O=C(N(Cc1cc2c(n1C)cccc2)C)/C=C/c1cccnc1
InChI	1/C19H19N3O/c1-21(19(23)10-9-15-6-5-11-20-13-15)14-17-12-16-7-3-4-8-18(16)22(17)2/h3-13H,14H2,1-2H3
InChI_3D	1S/C19H19N3O/c1-21(19(23)10-9-15-6-5-11-20-13-15)14-17-12-16-7-3-4-8-18(16)22(17)2/h3-13H,14H2,1-2H3/b10-9+
AuxInfo	1/0/N:18,17,1,2,3,5,4,6,14,15,8,7,9,19,11,10,13,12,16,20,22,21,23/rA:42nCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;s3;;d4s7;s5d9;d6s10;d7;s11;w14;s15;;;s13;d8s9;s12s13s17;s16s18s19;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;/rC:;0,1.0058,0;9.7869,3.1044,0;.868,-.4978,0;8.7869,3.1,0;.868,1.5138,0;2.6938,-.3125,0;10.2909,2.2346,0;8.7896,1.3649,0;1.736,-.0012,0;8.2857,2.2346,0;1.736,1.0058,0;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;9.7947,1.3605,0;2.6938,1.3169,0;5.2858,.5024,0;5.2857,2.2345,0;-.4327,-.2506,0;-.4337,1.2545,0;10.0357,3.5382,0;.8677,-.9978,0;8.5363,3.5326,0;.868,2.0138,0;2.8483,-.788,0;10.7908,2.2369,0;8.539,.9322,0;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;
Duplicates	CHEMBL111251
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111251.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111251.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111251.sdf