CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08864 (8496)

Formula C₂₂H₁₈N₆

MW 366.42

InChIKey YIBOMRUWOWDFLG-PJQSKVNONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.28

logP 5.13506

PSA 97.42

MR 110.413

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 156.39552

PM7_Total_Energy_ev -4060.35728

PM7_Electronic_Energy_ev -31566.24554

PM7_Dipole_Debye 3.14997

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.037

PM7_LUMO_Energy_ev -1.285

PM7_COSMO_Area_square_ang 412.32

PM7_COSMO_Volue_cubic_ang 459.53

PM7_Electron_Affinity_ev 1.285

PM7_Ionization_Energy_ev 9.037

PM7_Energy_Gap_ev 7.752

PM7_Global_Hardness_ev 3.876

PM7_Global_Softness_ev 0.2579979360165119

PM7_Chemical_Potential_ev -5.161

PM7_Electronigativity_ev 5.161

PM7_Back_Donation_Energy_ev -0.969

PM7_Electrophilicity_ev 3.4360063209494323

OPENEYE_Name 4-[[4-[4-[(~{E})-2-cyanovinyl]-2,6-dimethyl-anilino]pyrimidin-2-yl]amino]benzonitrile

SMILES C(#N)c1ccc(cc1)Nc2nccc(n2)Nc3c(cc(cc3C)C=CC#N)C

Canonical_SMILES N#C/C=C/c1cc(C)c(c(c1)C)Nc1ccnc(n1)Nc1ccc(cc1)C#N

InChI 1/C22H18N6/c1-15-12-18(4-3-10-23)13-16(2)21(15)27-20-9-11-25-22(28-20)26-19-7-5-17(14-24)6-8-19/h3-9,11-13H,1-2H3,(H2,25,26,27,28)/f/h26-27H

InChI_3D 1S/C22H18N6/c1-15-12-18(4-3-10-23)13-16(2)21(15)27-20-9-11-25-22(28-20)26-19-7-5-17(14-24)6-8-19/h3-9,11-13H,1-2H3,(H2,25,26,27,28)/b4-3+

AuxInfo 1/1/N:21,22,19,20,3,4,5,6,7,2,10,8,9,1,13,14,11,12,15,17,16,18,24,23,25,28,27,26/E:(1,2)(5,6)(7,8)(12,13)(15,16)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCCCNNNNNNHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;;;;d7;s1s3d4;d8s9;s8;d9;s5d6;d13s14;s7;;s2;s12w19;s13;s14;t1;t2;s10d18;d17s18;s16s17;s15s18;s3;s4;s5;s6;s7;s8;s9;s10;s19;s20;s21;s21;s21;s22;s22;s22;s27;s28;/rC:2.6139,5.513,0;6.0726,-4.2528,0;1.742,4.018,0;3.477,4.013,0;1.7391,3.0128,0;3.4741,3.0078,0;;2.6099,-4.2553,0;3.4774,-2.7528,0;0,1.0051,0;2.611,4.513,0;3.4745,-3.7528,0;1.7394,-3.7527,0;2.6069,-2.2502,0;2.6052,2.5026,0;1.7334,-2.7476,0;.8674,-.4976,0;1.7348,1.0051,0;5.2065,-3.7528,0;4.3405,-4.2528,0;.8748,-4.2553,0;2.6098,-1.2502,0;2.6167,6.513,0;6.9386,-4.7528,0;.8674,1.5126,0;1.7348,0,0;.8674,-2.2476,0;2.6023,1.5026,0;1.3101,4.2699,0;3.9104,4.2624,0;1.3047,2.7653,0;3.9071,2.7578,0;-.4327,-.2506,0;2.6106,-4.7553,0;3.9108,-2.5034,0;-.4337,1.2538,0;5.2065,-3.2528,0;4.3405,-4.7528,0;.6235,-3.823,0;.4425,-4.5066,0;1.1261,-4.6876,0;2.1098,-1.2487,0;2.6113,-.7502,0;3.1098,-1.2517,0;.4344,-2.4976,0;3.0346,1.2513,0;

Duplicates DB08864

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08864.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08864.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08864.sdf

Formula	C₂₂H₁₈N₆
MW	366.42
InChIKey	YIBOMRUWOWDFLG-PJQSKVNONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.28
logP	5.13506
PSA	97.42
MR	110.413
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	156.39552
PM7_Total_Energy_ev	-4060.35728
PM7_Electronic_Energy_ev	-31566.24554
PM7_Dipole_Debye	3.14997
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.037
PM7_LUMO_Energy_ev	-1.285
PM7_COSMO_Area_square_ang	412.32
PM7_COSMO_Volue_cubic_ang	459.53
PM7_Electron_Affinity_ev	1.285
PM7_Ionization_Energy_ev	9.037
PM7_Energy_Gap_ev	7.752
PM7_Global_Hardness_ev	3.876
PM7_Global_Softness_ev	0.2579979360165119
PM7_Chemical_Potential_ev	-5.161
PM7_Electronigativity_ev	5.161
PM7_Back_Donation_Energy_ev	-0.969
PM7_Electrophilicity_ev	3.4360063209494323
OPENEYE_Name	4-[[4-[4-[(~{E})-2-cyanovinyl]-2,6-dimethyl-anilino]pyrimidin-2-yl]amino]benzonitrile
SMILES	C(#N)c1ccc(cc1)Nc2nccc(n2)Nc3c(cc(cc3C)C=CC#N)C
Canonical_SMILES	N#C/C=C/c1cc(C)c(c(c1)C)Nc1ccnc(n1)Nc1ccc(cc1)C#N
InChI	1/C22H18N6/c1-15-12-18(4-3-10-23)13-16(2)21(15)27-20-9-11-25-22(28-20)26-19-7-5-17(14-24)6-8-19/h3-9,11-13H,1-2H3,(H2,25,26,27,28)/f/h26-27H
InChI_3D	1S/C22H18N6/c1-15-12-18(4-3-10-23)13-16(2)21(15)27-20-9-11-25-22(28-20)26-19-7-5-17(14-24)6-8-19/h3-9,11-13H,1-2H3,(H2,25,26,27,28)/b4-3+
AuxInfo	1/1/N:21,22,19,20,3,4,5,6,7,2,10,8,9,1,13,14,11,12,15,17,16,18,24,23,25,28,27,26/E:(1,2)(5,6)(7,8)(12,13)(15,16)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCCCNNNNNNHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;;;;d7;s1s3d4;d8s9;s8;d9;s5d6;d13s14;s7;;s2;s12w19;s13;s14;t1;t2;s10d18;d17s18;s16s17;s15s18;s3;s4;s5;s6;s7;s8;s9;s10;s19;s20;s21;s21;s21;s22;s22;s22;s27;s28;/rC:2.6139,5.513,0;6.0726,-4.2528,0;1.742,4.018,0;3.477,4.013,0;1.7391,3.0128,0;3.4741,3.0078,0;;2.6099,-4.2553,0;3.4774,-2.7528,0;0,1.0051,0;2.611,4.513,0;3.4745,-3.7528,0;1.7394,-3.7527,0;2.6069,-2.2502,0;2.6052,2.5026,0;1.7334,-2.7476,0;.8674,-.4976,0;1.7348,1.0051,0;5.2065,-3.7528,0;4.3405,-4.2528,0;.8748,-4.2553,0;2.6098,-1.2502,0;2.6167,6.513,0;6.9386,-4.7528,0;.8674,1.5126,0;1.7348,0,0;.8674,-2.2476,0;2.6023,1.5026,0;1.3101,4.2699,0;3.9104,4.2624,0;1.3047,2.7653,0;3.9071,2.7578,0;-.4327,-.2506,0;2.6106,-4.7553,0;3.9108,-2.5034,0;-.4337,1.2538,0;5.2065,-3.2528,0;4.3405,-4.7528,0;.6235,-3.823,0;.4425,-4.5066,0;1.1261,-4.6876,0;2.1098,-1.2487,0;2.6113,-.7502,0;3.1098,-1.2517,0;.4344,-2.4976,0;3.0346,1.2513,0;
Duplicates	DB08864
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08864.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08864.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08864.sdf