CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07183 (6573)

Formula C₂₄H₂₀N₄O₂

MW 396.45

InChIKey CPVRYQAOUPSUDO-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.47

logP 5.2793

PSA 76.14

MR 116.555

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.63417

PM7_Total_Energy_ev -4551.71673

PM7_Electronic_Energy_ev -37890.77722

PM7_Dipole_Debye 4.08435

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.605

PM7_LUMO_Energy_ev -0.875

PM7_COSMO_Area_square_ang 408.16

PM7_COSMO_Volue_cubic_ang 476.21

PM7_Electron_Affinity_ev 0.875

PM7_Ionization_Energy_ev 8.605

PM7_Energy_Gap_ev 7.73

PM7_Global_Hardness_ev 3.865

PM7_Global_Softness_ev 0.258732212160414

PM7_Chemical_Potential_ev -4.74

PM7_Electronigativity_ev 4.74

PM7_Back_Donation_Energy_ev -0.96625

PM7_Electrophilicity_ev 2.9065459249676584

OPENEYE_Name ~{N}-(4-phenoxyphenyl)-2-(4-pyridylmethylamino)pyridine-3-carboxamide

SMILES c1ccc(cc1)Oc2ccc(cc2)NC(=O)c3cccnc3NCc4ccncc4

Canonical_SMILES O=C(c1cccnc1NCc1ccncc1)Nc1ccc(cc1)Oc1ccccc1

InChI 1/C24H20N4O2/c29-24(22-7-4-14-26-23(22)27-17-18-12-15-25-16-13-18)28-19-8-10-21(11-9-19)30-20-5-2-1-3-6-20/h1-16H,17H2,(H,26,27)(H,28,29)/f/h27-28H

InChI_3D 1S/C24H20N4O2/c29-24(22-7-4-14-26-23(22)27-17-18-12-15-25-16-13-18)28-19-8-10-21(11-9-19)30-20-5-2-1-3-6-20/h1-16H,17H2,(H,26,27)(H,28,29)

AuxInfo 1/1/N:1,2,3,4,8,9,5,6,7,10,11,12,13,14,15,16,24,18,19,20,21,17,22,23,25,26,28,27,29,30/E:(2,3)(5,6)(8,9)(10,11)(12,13)(15,16)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;s2;d3;d6;s7;;;s4;d12;s13;s5;s12d13;s6d7;d8s9;s10d11;d17;s17;s18;s15d16;d14s22;s19s23;s22s24;d23;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s24;s24;s27;s28;/rC:8.4609,-1.1385,0;7.597,-.6347,0;8.4623,-2.1385,0;-.8675,.4975,0;;2.5923,-2.505,0;3.462,-1.0037,0;6.7257,-1.1361,0;7.5911,-2.6399,0;3.4621,-3.0089,0;4.3318,-1.5076,0;.8749,4.5002,0;2.6099,4.4951,0;-.8675,1.5027,0;.8778,5.5054,0;2.6128,5.5003,0;.8675,.4975,0;1.7409,4.0001,0;2.5966,-1.505,0;6.7184,-2.1412,0;4.3362,-2.5127,0;.8675,1.5027,0;1.7328,-.0038,0;1.7379,3.0001,0;1.7468,6.0105,0;0,2.0104,0;1.7313,-1.0038,0;1.735,2.0001,0;2.5995,.495,0;5.2015,-3.014,0;8.8942,-.8891,0;7.5985,-.1347,0;8.8953,-2.3885,0;-1.3001,.2469,0;0,-.5,0;2.1586,-2.7538,0;3.462,-.5037,0;6.2938,-.8842,0;7.5918,-3.1399,0;3.4599,-3.5089,0;4.7644,-1.2569,0;.4415,4.2508,0;3.0418,4.2432,0;-1.3012,1.7514,0;.4448,5.7554,0;3.0473,5.7477,0;2.2379,2.9987,0;1.2379,3.0016,0;1.298,-1.2531,0;2.1673,1.7489,0;

Duplicates DB07183

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07183.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07183.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07183.sdf

Formula	C₂₄H₂₀N₄O₂
MW	396.45
InChIKey	CPVRYQAOUPSUDO-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.47
logP	5.2793
PSA	76.14
MR	116.555
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.63417
PM7_Total_Energy_ev	-4551.71673
PM7_Electronic_Energy_ev	-37890.77722
PM7_Dipole_Debye	4.08435
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.605
PM7_LUMO_Energy_ev	-0.875
PM7_COSMO_Area_square_ang	408.16
PM7_COSMO_Volue_cubic_ang	476.21
PM7_Electron_Affinity_ev	0.875
PM7_Ionization_Energy_ev	8.605
PM7_Energy_Gap_ev	7.73
PM7_Global_Hardness_ev	3.865
PM7_Global_Softness_ev	0.258732212160414
PM7_Chemical_Potential_ev	-4.74
PM7_Electronigativity_ev	4.74
PM7_Back_Donation_Energy_ev	-0.96625
PM7_Electrophilicity_ev	2.9065459249676584
OPENEYE_Name	~{N}-(4-phenoxyphenyl)-2-(4-pyridylmethylamino)pyridine-3-carboxamide
SMILES	c1ccc(cc1)Oc2ccc(cc2)NC(=O)c3cccnc3NCc4ccncc4
Canonical_SMILES	O=C(c1cccnc1NCc1ccncc1)Nc1ccc(cc1)Oc1ccccc1
InChI	1/C24H20N4O2/c29-24(22-7-4-14-26-23(22)27-17-18-12-15-25-16-13-18)28-19-8-10-21(11-9-19)30-20-5-2-1-3-6-20/h1-16H,17H2,(H,26,27)(H,28,29)/f/h27-28H
InChI_3D	1S/C24H20N4O2/c29-24(22-7-4-14-26-23(22)27-17-18-12-15-25-16-13-18)28-19-8-10-21(11-9-19)30-20-5-2-1-3-6-20/h1-16H,17H2,(H,26,27)(H,28,29)
AuxInfo	1/1/N:1,2,3,4,8,9,5,6,7,10,11,12,13,14,15,16,24,18,19,20,21,17,22,23,25,26,28,27,29,30/E:(2,3)(5,6)(8,9)(10,11)(12,13)(15,16)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;s2;d3;d6;s7;;;s4;d12;s13;s5;s12d13;s6d7;d8s9;s10d11;d17;s17;s18;s15d16;d14s22;s19s23;s22s24;d23;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s24;s24;s27;s28;/rC:8.4609,-1.1385,0;7.597,-.6347,0;8.4623,-2.1385,0;-.8675,.4975,0;;2.5923,-2.505,0;3.462,-1.0037,0;6.7257,-1.1361,0;7.5911,-2.6399,0;3.4621,-3.0089,0;4.3318,-1.5076,0;.8749,4.5002,0;2.6099,4.4951,0;-.8675,1.5027,0;.8778,5.5054,0;2.6128,5.5003,0;.8675,.4975,0;1.7409,4.0001,0;2.5966,-1.505,0;6.7184,-2.1412,0;4.3362,-2.5127,0;.8675,1.5027,0;1.7328,-.0038,0;1.7379,3.0001,0;1.7468,6.0105,0;0,2.0104,0;1.7313,-1.0038,0;1.735,2.0001,0;2.5995,.495,0;5.2015,-3.014,0;8.8942,-.8891,0;7.5985,-.1347,0;8.8953,-2.3885,0;-1.3001,.2469,0;0,-.5,0;2.1586,-2.7538,0;3.462,-.5037,0;6.2938,-.8842,0;7.5918,-3.1399,0;3.4599,-3.5089,0;4.7644,-1.2569,0;.4415,4.2508,0;3.0418,4.2432,0;-1.3012,1.7514,0;.4448,5.7554,0;3.0473,5.7477,0;2.2379,2.9987,0;1.2379,3.0016,0;1.298,-1.2531,0;2.1673,1.7489,0;
Duplicates	DB07183
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07183.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07183.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07183.sdf