CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109484 (10184)

Formula C₁₉H₂₂N₄O

MW 322.41

InChIKey CAEFFYSYRJMIGG-HPHMPNDVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.9

logP 3.3279

PSA 64.15

MR 97.1764

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.81298

PM7_Total_Energy_ev -3670.42339

PM7_Electronic_Energy_ev -28096.37612

PM7_Dipole_Debye 6.57796

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.321

PM7_LUMO_Energy_ev -0.095

PM7_COSMO_Area_square_ang 360.44

PM7_COSMO_Volue_cubic_ang 405.21

PM7_Electron_Affinity_ev 0.095

PM7_Ionization_Energy_ev 8.321

PM7_Energy_Gap_ev 8.226

PM7_Global_Hardness_ev 4.113

PM7_Global_Softness_ev 0.24313153415998054

PM7_Chemical_Potential_ev -4.208

PM7_Electronigativity_ev 4.208

PM7_Back_Donation_Energy_ev -1.02825

PM7_Electrophilicity_ev 2.152597131047897

OPENEYE_Name 3-(6-amino-3-pyridyl)-~{N}-methyl-~{N}-[(1-methylindol-2-yl)methyl]propanamide

SMILES c1ccc2c(c1)cc(n2C)CN(C(=O)CCc3ccc(nc3)N)C

Canonical_SMILES Nc1ccc(cn1)CCC(=O)N(Cc1cc2c(n1C)cccc2)C

InChI 1/C19H22N4O/c1-22(19(24)10-8-14-7-9-18(20)21-12-14)13-16-11-15-5-3-4-6-17(15)23(16)2/h3-7,9,11-12H,8,10,13H2,1-2H3,(H2,20,21)/f/h20H2

InChI_3D 1S/C19H22N4O/c1-22(19(24)10-8-14-7-9-18(20)21-12-14)13-16-11-15-5-3-4-6-17(15)23(16)2/h3-7,9,11-12H,8,10,13H2,1-2H3,(H2,20,21)

AuxInfo 1/1/N:16,15,1,2,3,5,4,17,6,19,7,8,18,10,9,12,11,13,14,22,20,23,21,24/F:m/rA:46nCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d3s7;s4d8;d5s9;d7;s6;;;;s10;s12;s14s17;s8d13;s11s12s15;s13;s14s16s18;d14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s22;s22;/rC:;0,1.0058,0;.868,-.4978,0;9.287,2.234,0;.868,1.5138,0;10.287,2.2384,0;2.6938,-.3125,0;9.2897,.4989,0;1.736,-.0012,0;8.7857,1.3686,0;1.736,1.0058,0;3.2858,.5023,0;10.7909,1.3686,0;5.7857,1.3685,0;3.0028,2.268,0;5.7858,-.3636,0;7.7857,1.3686,0;4.2858,.5024,0;6.7857,1.3685,0;10.2948,.4945,0;2.6938,1.3169,0;11.7909,1.3731,0;5.2858,.5024,0;5.2857,2.2345,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;9.0363,2.6666,0;.868,2.0138,0;10.5357,2.6722,0;2.8483,-.788,0;9.039,.0662,0;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;7.7858,.8686,0;7.7857,1.8686,0;4.2858,1.0024,0;4.2858,.0024,0;6.7857,1.8685,0;6.7858,.8685,0;12.039,1.8072,0;12.0428,.9412,0;

Duplicates CHEMBL109484

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109484.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109484.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109484.sdf

Formula	C₁₉H₂₂N₄O
MW	322.41
InChIKey	CAEFFYSYRJMIGG-HPHMPNDVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.9
logP	3.3279
PSA	64.15
MR	97.1764
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.81298
PM7_Total_Energy_ev	-3670.42339
PM7_Electronic_Energy_ev	-28096.37612
PM7_Dipole_Debye	6.57796
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.321
PM7_LUMO_Energy_ev	-0.095
PM7_COSMO_Area_square_ang	360.44
PM7_COSMO_Volue_cubic_ang	405.21
PM7_Electron_Affinity_ev	0.095
PM7_Ionization_Energy_ev	8.321
PM7_Energy_Gap_ev	8.226
PM7_Global_Hardness_ev	4.113
PM7_Global_Softness_ev	0.24313153415998054
PM7_Chemical_Potential_ev	-4.208
PM7_Electronigativity_ev	4.208
PM7_Back_Donation_Energy_ev	-1.02825
PM7_Electrophilicity_ev	2.152597131047897
OPENEYE_Name	3-(6-amino-3-pyridyl)-~{N}-methyl-~{N}-[(1-methylindol-2-yl)methyl]propanamide
SMILES	c1ccc2c(c1)cc(n2C)CN(C(=O)CCc3ccc(nc3)N)C
Canonical_SMILES	Nc1ccc(cn1)CCC(=O)N(Cc1cc2c(n1C)cccc2)C
InChI	1/C19H22N4O/c1-22(19(24)10-8-14-7-9-18(20)21-12-14)13-16-11-15-5-3-4-6-17(15)23(16)2/h3-7,9,11-12H,8,10,13H2,1-2H3,(H2,20,21)/f/h20H2
InChI_3D	1S/C19H22N4O/c1-22(19(24)10-8-14-7-9-18(20)21-12-14)13-16-11-15-5-3-4-6-17(15)23(16)2/h3-7,9,11-12H,8,10,13H2,1-2H3,(H2,20,21)
AuxInfo	1/1/N:16,15,1,2,3,5,4,17,6,19,7,8,18,10,9,12,11,13,14,22,20,23,21,24/F:m/rA:46nCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d3s7;s4d8;d5s9;d7;s6;;;;s10;s12;s14s17;s8d13;s11s12s15;s13;s14s16s18;d14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s22;s22;/rC:;0,1.0058,0;.868,-.4978,0;9.287,2.234,0;.868,1.5138,0;10.287,2.2384,0;2.6938,-.3125,0;9.2897,.4989,0;1.736,-.0012,0;8.7857,1.3686,0;1.736,1.0058,0;3.2858,.5023,0;10.7909,1.3686,0;5.7857,1.3685,0;3.0028,2.268,0;5.7858,-.3636,0;7.7857,1.3686,0;4.2858,.5024,0;6.7857,1.3685,0;10.2948,.4945,0;2.6938,1.3169,0;11.7909,1.3731,0;5.2858,.5024,0;5.2857,2.2345,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;9.0363,2.6666,0;.868,2.0138,0;10.5357,2.6722,0;2.8483,-.788,0;9.039,.0662,0;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;7.7858,.8686,0;7.7857,1.8686,0;4.2858,1.0024,0;4.2858,.0024,0;6.7857,1.8685,0;6.7858,.8685,0;12.039,1.8072,0;12.0428,.9412,0;
Duplicates	CHEMBL109484
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109484.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109484.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109484.sdf