CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01865 (2100)

Formula C₁₉H₂₀N₄O

MW 320.39

InChIKey AKFPMLBVLWZSQX-HPHMPNDVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 5

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 2.47

logP 3.4085

PSA 64.15

MR 97.4944

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.4636

PM7_Total_Energy_ev -3642.63466

PM7_Electronic_Energy_ev -27972.91744

PM7_Dipole_Debye 6.57568

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.38

PM7_LUMO_Energy_ev -0.535

PM7_COSMO_Area_square_ang 351.35

PM7_COSMO_Volue_cubic_ang 398.54

PM7_Electron_Affinity_ev 0.535

PM7_Ionization_Energy_ev 8.38

PM7_Energy_Gap_ev 7.845

PM7_Global_Hardness_ev 3.9225

PM7_Global_Softness_ev 0.25493945188017847

PM7_Chemical_Potential_ev -4.4575

PM7_Electronigativity_ev 4.4575

PM7_Back_Donation_Energy_ev -0.980625

PM7_Electrophilicity_ev 2.532735022307202

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

SMILES c1ccc2c(c1)cc(n2C)CN(C(=O)C=Cc3ccc(nc3)N)C

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

InChI 1/C19H20N4O/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/h3-12H,13H2,1-2H3,(H2,20,21)/f/h20H2

InChI_3D 1S/C19H20N4O/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/h3-12H,13H2,1-2H3,(H2,20,21)/b10-8+

AuxInfo 1/1/N:18,17,1,2,3,5,4,14,6,15,7,8,19,10,9,12,11,13,16,22,20,23,21,24/F:m/rA:44nCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d3s7;s4d8;d5s9;d7;s6;s10;w14;s15;;;s12;s8d13;s11s12s17;s13;s16s18s19;d16;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s22;s22;/rC:;0,1.0058,0;.868,-.4978,0;8.7869,3.1,0;.868,1.5138,0;9.7869,3.1044,0;2.6938,-.3125,0;8.7896,1.3649,0;1.736,-.0012,0;8.2857,2.2346,0;1.736,1.0058,0;3.2858,.5023,0;10.2909,2.2346,0;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;11.2908,2.2391,0;5.2858,.5024,0;5.2857,2.2345,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;8.5363,3.5326,0;.868,2.0138,0;10.0357,3.5382,0;2.8483,-.788,0;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;11.5389,2.6732,0;11.5428,1.8072,0;

Duplicates DB01865

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01865.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01865.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01865.sdf

Formula	C₁₉H₂₀N₄O
MW	320.39
InChIKey	AKFPMLBVLWZSQX-HPHMPNDVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	5
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	2.47
logP	3.4085
PSA	64.15
MR	97.4944
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.4636
PM7_Total_Energy_ev	-3642.63466
PM7_Electronic_Energy_ev	-27972.91744
PM7_Dipole_Debye	6.57568
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.38
PM7_LUMO_Energy_ev	-0.535
PM7_COSMO_Area_square_ang	351.35
PM7_COSMO_Volue_cubic_ang	398.54
PM7_Electron_Affinity_ev	0.535
PM7_Ionization_Energy_ev	8.38
PM7_Energy_Gap_ev	7.845
PM7_Global_Hardness_ev	3.9225
PM7_Global_Softness_ev	0.25493945188017847
PM7_Chemical_Potential_ev	-4.4575
PM7_Electronigativity_ev	4.4575
PM7_Back_Donation_Energy_ev	-0.980625
PM7_Electrophilicity_ev	2.532735022307202
OPENEYE_Name	(~{E})-3-(6-amino-3-pyridyl)-~{N}-methyl-~{N}-[(1-methylindol-2-yl)methyl]prop-2-enamide
SMILES	c1ccc2c(c1)cc(n2C)CN(C(=O)C=Cc3ccc(nc3)N)C
Canonical_SMILES	Nc1ccc(cn1)/C=C/C(=O)N(Cc1cc2c(n1C)cccc2)C
InChI	1/C19H20N4O/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/h3-12H,13H2,1-2H3,(H2,20,21)/f/h20H2
InChI_3D	1S/C19H20N4O/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/h3-12H,13H2,1-2H3,(H2,20,21)/b10-8+
AuxInfo	1/1/N:18,17,1,2,3,5,4,14,6,15,7,8,19,10,9,12,11,13,16,22,20,23,21,24/F:m/rA:44nCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d3s7;s4d8;d5s9;d7;s6;s10;w14;s15;;;s12;s8d13;s11s12s17;s13;s16s18s19;d16;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s22;s22;/rC:;0,1.0058,0;.868,-.4978,0;8.7869,3.1,0;.868,1.5138,0;9.7869,3.1044,0;2.6938,-.3125,0;8.7896,1.3649,0;1.736,-.0012,0;8.2857,2.2346,0;1.736,1.0058,0;3.2858,.5023,0;10.2909,2.2346,0;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;11.2908,2.2391,0;5.2858,.5024,0;5.2857,2.2345,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;8.5363,3.5326,0;.868,2.0138,0;10.0357,3.5382,0;2.8483,-.788,0;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;11.5389,2.6732,0;11.5428,1.8072,0;
Duplicates	DB01865
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01865.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01865.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01865.sdf