CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07537 (6998)

Formula C₂₁H₂₆N₄O₂

MW 366.46

InChIKey CLEGTVIMOPPIBR-GCYWJXMPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.14

logP 4.5797

PSA 97.11

MR 107.546

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.03226

PM7_Total_Energy_ev -4266.66436

PM7_Electronic_Energy_ev -34996.40285

PM7_Dipole_Debye 5.83524

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.64

PM7_LUMO_Energy_ev -0.613

PM7_COSMO_Area_square_ang 408.39

PM7_COSMO_Volue_cubic_ang 453.39

PM7_Electron_Affinity_ev 0.613

PM7_Ionization_Energy_ev 8.64

PM7_Energy_Gap_ev 8.027

PM7_Global_Hardness_ev 4.0135

PM7_Global_Softness_ev 0.24915908807773762

PM7_Chemical_Potential_ev -4.6265

PM7_Electronigativity_ev 4.6265

PM7_Back_Donation_Energy_ev -1.003375

PM7_Electrophilicity_ev 2.666563130683942

OPENEYE_Name ~{N}3-(6-amino-3-pyridyl)-~{N}1-(2-cyclopentylethyl)-4-methyl-benzene-1,3-dicarboxamide

SMILES c1cc(c(cc1C(=O)NCCC2CCCC2)C(=O)Nc3ccc(nc3)N)C

Canonical_SMILES Nc1ccc(cn1)NC(=O)c1cc(ccc1C)C(=O)NCCC1CCCC1

InChI 1/C21H26N4O2/c1-14-6-7-16(20(26)23-11-10-15-4-2-3-5-15)12-18(14)21(27)25-17-8-9-19(22)24-13-17/h6-9,12-13,15H,2-5,10-11H2,1H3,(H2,22,24)(H,23,26)(H,25,27)/f/h23,25H,22H2

InChI_3D 1S/C21H26N4O2/c1-14-6-7-16(20(26)23-11-10-15-4-2-3-5-15)12-18(14)21(27)25-17-8-9-19(22)24-13-17/h6-9,12-13,15H,2-5,10-11H2,1H3,(H2,22,24)(H,23,26)(H,25,27)

AuxInfo 1/1/N:19,14,15,16,17,2,1,3,4,20,21,5,6,9,18,7,10,8,11,12,13,23,25,22,24,26,27/E:(2,3)(4,5)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1d5;s5;s2d8;s3d6;s4;s7;s8;;s14;s14;s15;s16s17;s9;s18;s20;s6d11;s11;s10s13;s12s21;d12;d13;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s23;s23;s24;s25;/rC:5.1954,-1.0191,0;5.1998,-.0139,0;;-.8675,.4975,0;3.4604,-1.0115,0;.8675,1.5027,0;4.3257,-1.5128,0;3.4648,-.0063,0;4.3346,.4976,0;.8675,.4975,0;-.8675,1.5027,0;4.3213,-2.5128,0;2.5995,.495,0;4.8341,-7.5736,0;4.0879,-8.2418,0;4.4314,-6.6567,0;3.2204,-7.7355,0;3.4366,-6.7589,0;4.339,1.4976,0;3.4443,-5.0089,0;3.4487,-4.0089,0;0,2.0104,0;-1.735,2.0001,0;1.7328,-.0038,0;3.4531,-3.0089,0;5.1851,-3.0166,0;2.601,1.495,0;5.6269,-1.2716,0;5.6347,.2329,0;0,-.5,0;-1.3001,.2469,0;3.0267,-1.2602,0;1.3012,1.7514,0;5.1266,-7.9791,0;5.2682,-7.3254,0;3.7924,-8.6451,0;4.4583,-8.5776,0;4.9076,-6.5042,0;4.329,-6.1673,0;2.746,-7.5776,0;3.0143,-8.1911,0;2.9397,-6.7034,0;4.839,1.4954,0;3.839,1.4998,0;4.3412,1.9976,0;3.9443,-5.0111,0;2.9443,-5.0067,0;3.9487,-4.0111,0;2.9487,-4.0067,0;-2.1673,1.7489,0;-1.7365,2.5001,0;1.7321,-.5038,0;3.0212,-2.757,0;

Duplicates DB07537

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07537.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07537.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07537.sdf

Formula	C₂₁H₂₆N₄O₂
MW	366.46
InChIKey	CLEGTVIMOPPIBR-GCYWJXMPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.14
logP	4.5797
PSA	97.11
MR	107.546
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.03226
PM7_Total_Energy_ev	-4266.66436
PM7_Electronic_Energy_ev	-34996.40285
PM7_Dipole_Debye	5.83524
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.64
PM7_LUMO_Energy_ev	-0.613
PM7_COSMO_Area_square_ang	408.39
PM7_COSMO_Volue_cubic_ang	453.39
PM7_Electron_Affinity_ev	0.613
PM7_Ionization_Energy_ev	8.64
PM7_Energy_Gap_ev	8.027
PM7_Global_Hardness_ev	4.0135
PM7_Global_Softness_ev	0.24915908807773762
PM7_Chemical_Potential_ev	-4.6265
PM7_Electronigativity_ev	4.6265
PM7_Back_Donation_Energy_ev	-1.003375
PM7_Electrophilicity_ev	2.666563130683942
OPENEYE_Name	~{N}3-(6-amino-3-pyridyl)-~{N}1-(2-cyclopentylethyl)-4-methyl-benzene-1,3-dicarboxamide
SMILES	c1cc(c(cc1C(=O)NCCC2CCCC2)C(=O)Nc3ccc(nc3)N)C
Canonical_SMILES	Nc1ccc(cn1)NC(=O)c1cc(ccc1C)C(=O)NCCC1CCCC1
InChI	1/C21H26N4O2/c1-14-6-7-16(20(26)23-11-10-15-4-2-3-5-15)12-18(14)21(27)25-17-8-9-19(22)24-13-17/h6-9,12-13,15H,2-5,10-11H2,1H3,(H2,22,24)(H,23,26)(H,25,27)/f/h23,25H,22H2
InChI_3D	1S/C21H26N4O2/c1-14-6-7-16(20(26)23-11-10-15-4-2-3-5-15)12-18(14)21(27)25-17-8-9-19(22)24-13-17/h6-9,12-13,15H,2-5,10-11H2,1H3,(H2,22,24)(H,23,26)(H,25,27)
AuxInfo	1/1/N:19,14,15,16,17,2,1,3,4,20,21,5,6,9,18,7,10,8,11,12,13,23,25,22,24,26,27/E:(2,3)(4,5)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1d5;s5;s2d8;s3d6;s4;s7;s8;;s14;s14;s15;s16s17;s9;s18;s20;s6d11;s11;s10s13;s12s21;d12;d13;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s23;s23;s24;s25;/rC:5.1954,-1.0191,0;5.1998,-.0139,0;;-.8675,.4975,0;3.4604,-1.0115,0;.8675,1.5027,0;4.3257,-1.5128,0;3.4648,-.0063,0;4.3346,.4976,0;.8675,.4975,0;-.8675,1.5027,0;4.3213,-2.5128,0;2.5995,.495,0;4.8341,-7.5736,0;4.0879,-8.2418,0;4.4314,-6.6567,0;3.2204,-7.7355,0;3.4366,-6.7589,0;4.339,1.4976,0;3.4443,-5.0089,0;3.4487,-4.0089,0;0,2.0104,0;-1.735,2.0001,0;1.7328,-.0038,0;3.4531,-3.0089,0;5.1851,-3.0166,0;2.601,1.495,0;5.6269,-1.2716,0;5.6347,.2329,0;0,-.5,0;-1.3001,.2469,0;3.0267,-1.2602,0;1.3012,1.7514,0;5.1266,-7.9791,0;5.2682,-7.3254,0;3.7924,-8.6451,0;4.4583,-8.5776,0;4.9076,-6.5042,0;4.329,-6.1673,0;2.746,-7.5776,0;3.0143,-8.1911,0;2.9397,-6.7034,0;4.839,1.4954,0;3.839,1.4998,0;4.3412,1.9976,0;3.9443,-5.0111,0;2.9443,-5.0067,0;3.9487,-4.0111,0;2.9487,-4.0067,0;-2.1673,1.7489,0;-1.7365,2.5001,0;1.7321,-.5038,0;3.0212,-2.757,0;
Duplicates	DB07537
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07537.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07537.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07537.sdf