CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12522_p0 (10289)

Formula C₂₃H₃₂N₆

MW 392.55

InChIKey FCRFVPZAXGJLPW-LVDDXYSHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.42

logP 4.4899

PSA 69.73

MR 124.476

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 56.50982

PM7_Total_Energy_ev -4374.3704

PM7_Electronic_Energy_ev -37278.36185

PM7_Dipole_Debye 2.3897

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.491

PM7_LUMO_Energy_ev -0.468

PM7_COSMO_Area_square_ang 449.01

PM7_COSMO_Volue_cubic_ang 501.29

PM7_Electron_Affinity_ev 0.468

PM7_Ionization_Energy_ev 8.491

PM7_Energy_Gap_ev 8.023

PM7_Global_Hardness_ev 4.0115

PM7_Global_Softness_ev 0.2492833104823632

PM7_Chemical_Potential_ev -4.4795

PM7_Electronigativity_ev 4.4795

PM7_Back_Donation_Energy_ev -1.002875

PM7_Electrophilicity_ev 2.5010495138975446

OPENEYE_Name 5-(4,6-dimethyl-1~{H}-benzimidazol-2-yl)-4-methyl-~{N}-[3-(1-methyl-4-piperidyl)propyl]pyrimidin-2-amine

SMILES c1c(cc2c(c1C)nc([nH]2)c3cnc(nc3C)NCCCC4CCN(CC4)C)C

Canonical_SMILES CN1CCC(CC1)CCCNc1ncc(c(n1)C)c1nc2c([nH]1)cc(cc2C)C

InChI 1/C23H32N6/c1-15-12-16(2)21-20(13-15)27-22(28-21)19-14-25-23(26-17(19)3)24-9-5-6-18-7-10-29(4)11-8-18/h12-14,18H,5-11H2,1-4H3,(H,27,28)(H,24,25,26)/f/h24,27H

InChI_3D 1S/C23H32N6/c1-15-12-16(2)21-20(13-15)27-22(28-21)19-14-25-23(26-17(19)3)24-9-5-6-18-7-10-29(4)11-8-18/h12-14,18H,5-11H2,1-4H3,(H,27,28)(H,24,25,26)

AuxInfo 1/1/N:17,18,19,20,22,21,12,13,23,14,15,1,2,3,5,6,9,16,4,8,7,10,11,29,24,26,27,25,28/E:(7,8)(10,11)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1s2;s1;d6;d2s7;s4;s4;;;;s12;s13;s12s13;s5;s6;s9;;s16;s21;s22;s3d11;s7d10;d9s11;s8s10;s14s15s20;s11s23;s1;s2;s3;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s27;s29;/rC:;.868,1.5137,0;4.7896,-.3675,0;4.2858,.5023,0;0,1.0058,0;.868,-.4979,0;1.736,-.0013,0;1.736,1.0058,0;4.7869,1.3676,0;3.2858,.5022,0;6.2907,.5021,0;9.8135,5.6165,0;10.4155,3.9893,0;10.7562,5.9653,0;11.3582,4.3381,0;9.6479,4.6303,0;-.8675,1.5033,0;.867,-2.2479,0;4.2857,2.2329,0;12.4712,5.6749,0;8.7795,3.111,0;8.2832,2.2428,0;7.787,1.3746,0;5.7946,-.3718,0;2.6938,-.3126,0;5.7869,1.3718,0;2.6938,1.3168,0;11.5334,5.3279,0;7.2907,.5064,0;-.4327,-.2506,0;.868,2.0137,0;4.539,-.8001,0;9.3135,5.6129,0;9.7235,6.1084,0;10.6674,3.5574,0;10.0336,3.6667,0;10.5031,6.3965,0;11.1362,6.2902,0;11.8582,4.3388,0;11.4467,3.846,0;9.177,4.7984,0;-1.1162,1.0695,0;-1.3012,1.752,0;-.6187,1.937,0;1.367,-2.2482,0;.8667,-2.7479,0;.367,-2.2476,0;4.7183,2.4835,0;3.853,1.9823,0;4.0351,2.6656,0;12.2977,6.1438,0;12.6447,5.206,0;12.9402,5.8484,0;9.2135,2.8629,0;8.3454,3.3591,0;8.7173,1.9947,0;7.8491,2.4909,0;8.2211,1.1265,0;7.3529,1.6227,0;2.8483,1.7923,0;7.5426,.0745,0;

Duplicates DB12522_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12522_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12522_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12522_p0.sdf

Formula	C₂₃H₃₂N₆
MW	392.55
InChIKey	FCRFVPZAXGJLPW-LVDDXYSHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.42
logP	4.4899
PSA	69.73
MR	124.476
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	56.50982
PM7_Total_Energy_ev	-4374.3704
PM7_Electronic_Energy_ev	-37278.36185
PM7_Dipole_Debye	2.3897
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.491
PM7_LUMO_Energy_ev	-0.468
PM7_COSMO_Area_square_ang	449.01
PM7_COSMO_Volue_cubic_ang	501.29
PM7_Electron_Affinity_ev	0.468
PM7_Ionization_Energy_ev	8.491
PM7_Energy_Gap_ev	8.023
PM7_Global_Hardness_ev	4.0115
PM7_Global_Softness_ev	0.2492833104823632
PM7_Chemical_Potential_ev	-4.4795
PM7_Electronigativity_ev	4.4795
PM7_Back_Donation_Energy_ev	-1.002875
PM7_Electrophilicity_ev	2.5010495138975446
OPENEYE_Name	5-(4,6-dimethyl-1~{H}-benzimidazol-2-yl)-4-methyl-~{N}-[3-(1-methyl-4-piperidyl)propyl]pyrimidin-2-amine
SMILES	c1c(cc2c(c1C)nc([nH]2)c3cnc(nc3C)NCCCC4CCN(CC4)C)C
Canonical_SMILES	CN1CCC(CC1)CCCNc1ncc(c(n1)C)c1nc2c([nH]1)cc(cc2C)C
InChI	1/C23H32N6/c1-15-12-16(2)21-20(13-15)27-22(28-21)19-14-25-23(26-17(19)3)24-9-5-6-18-7-10-29(4)11-8-18/h12-14,18H,5-11H2,1-4H3,(H,27,28)(H,24,25,26)/f/h24,27H
InChI_3D	1S/C23H32N6/c1-15-12-16(2)21-20(13-15)27-22(28-21)19-14-25-23(26-17(19)3)24-9-5-6-18-7-10-29(4)11-8-18/h12-14,18H,5-11H2,1-4H3,(H,27,28)(H,24,25,26)
AuxInfo	1/1/N:17,18,19,20,22,21,12,13,23,14,15,1,2,3,5,6,9,16,4,8,7,10,11,29,24,26,27,25,28/E:(7,8)(10,11)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1s2;s1;d6;d2s7;s4;s4;;;;s12;s13;s12s13;s5;s6;s9;;s16;s21;s22;s3d11;s7d10;d9s11;s8s10;s14s15s20;s11s23;s1;s2;s3;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s27;s29;/rC:;.868,1.5137,0;4.7896,-.3675,0;4.2858,.5023,0;0,1.0058,0;.868,-.4979,0;1.736,-.0013,0;1.736,1.0058,0;4.7869,1.3676,0;3.2858,.5022,0;6.2907,.5021,0;9.8135,5.6165,0;10.4155,3.9893,0;10.7562,5.9653,0;11.3582,4.3381,0;9.6479,4.6303,0;-.8675,1.5033,0;.867,-2.2479,0;4.2857,2.2329,0;12.4712,5.6749,0;8.7795,3.111,0;8.2832,2.2428,0;7.787,1.3746,0;5.7946,-.3718,0;2.6938,-.3126,0;5.7869,1.3718,0;2.6938,1.3168,0;11.5334,5.3279,0;7.2907,.5064,0;-.4327,-.2506,0;.868,2.0137,0;4.539,-.8001,0;9.3135,5.6129,0;9.7235,6.1084,0;10.6674,3.5574,0;10.0336,3.6667,0;10.5031,6.3965,0;11.1362,6.2902,0;11.8582,4.3388,0;11.4467,3.846,0;9.177,4.7984,0;-1.1162,1.0695,0;-1.3012,1.752,0;-.6187,1.937,0;1.367,-2.2482,0;.8667,-2.7479,0;.367,-2.2476,0;4.7183,2.4835,0;3.853,1.9823,0;4.0351,2.6656,0;12.2977,6.1438,0;12.6447,5.206,0;12.9402,5.8484,0;9.2135,2.8629,0;8.3454,3.3591,0;8.7173,1.9947,0;7.8491,2.4909,0;8.2211,1.1265,0;7.3529,1.6227,0;2.8483,1.7923,0;7.5426,.0745,0;
Duplicates	DB12522_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12522_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12522_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12522_p0.sdf