CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12522_p7 (10290)

Formula C₂₃H₃₃N₆

MW 393.55

InChIKey FCRFVPZAXGJLPW-YZOAQUPINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.42

logP 4.7041

PSA 70.93

MR 125.439

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 197.28081

PM7_Total_Energy_ev -4381.58679

PM7_Electronic_Energy_ev -37734.31388

PM7_Dipole_Debye 39.49772

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.76

PM7_LUMO_Energy_ev -3.907

PM7_COSMO_Area_square_ang 452.06

PM7_COSMO_Volue_cubic_ang 505.29

PM7_Electron_Affinity_ev 3.907

PM7_Ionization_Energy_ev 9.76

PM7_Energy_Gap_ev 5.853

PM7_Global_Hardness_ev 2.9265

PM7_Global_Softness_ev 0.3417051084913719

PM7_Chemical_Potential_ev -6.8335

PM7_Electronigativity_ev 6.8335

PM7_Back_Donation_Energy_ev -0.731625

PM7_Electrophilicity_ev 7.9782542713138564

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

SMILES c1c(cc2c(c1C)nc([nH]2)c3cnc(nc3C)NCCCC4CC[NH+](CC4)C)C

Canonical_SMILES C[N@@H+]1CC[C@H](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)/p+1/fC23H33N6/h24,27,29H/q+1

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)/p+1

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:62nCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/rC:;.868,1.5137,0;4.7895,1.372,0;4.2858,.5023,0;0,1.0058,0;.868,-.4979,0;1.736,-.0013,0;1.736,1.0058,0;4.787,-.363,0;3.2858,.5022,0;6.2907,.5026,0;9.857,5.5868,0;10.4451,3.9545,0;10.8027,5.9275,0;11.3908,4.2952,0;9.683,4.602,0;-.8675,1.5033,0;.867,-2.2479,0;4.2859,-1.2284,0;12.4514,6.7979,0;8.8017,3.0902,0;8.298,2.2262,0;7.7944,1.3623,0;5.7944,1.3765,0;2.6938,-.3126,0;5.787,-.3671,0;2.6938,1.3168,0;11.5744,5.2835,0;7.2907,.4984,0;-.4327,-.2506,0;.868,2.0137,0;4.5388,1.8047,0;9.357,5.5874,0;9.7713,6.0794,0;10.6933,3.5204,0;10.0605,3.6351,0;10.5533,6.3608,0;11.1855,6.2492,0;11.8908,4.2916,0;11.4751,3.8024,0;9.2136,4.7741,0;-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;4.7186,-1.479,0;3.8532,-.9778,0;4.0353,-1.6611,0;12.0187,7.0484,0;12.8841,6.5473,0;12.7019,7.2306,0;9.2336,2.8383,0;8.3697,3.342,0;8.73,1.9744,0;7.8661,2.4781,0;8.2263,1.1105,0;7.3624,1.6142,0;2.8483,1.7923,0;7.5389,.0644,0;12.0434,5.11,0;

Duplicates DB12522_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12522_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12522_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12522_p7.sdf

Formula	C₂₃H₃₃N₆
MW	393.55
InChIKey	FCRFVPZAXGJLPW-YZOAQUPINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.42
logP	4.7041
PSA	70.93
MR	125.439
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	197.28081
PM7_Total_Energy_ev	-4381.58679
PM7_Electronic_Energy_ev	-37734.31388
PM7_Dipole_Debye	39.49772
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.76
PM7_LUMO_Energy_ev	-3.907
PM7_COSMO_Area_square_ang	452.06
PM7_COSMO_Volue_cubic_ang	505.29
PM7_Electron_Affinity_ev	3.907
PM7_Ionization_Energy_ev	9.76
PM7_Energy_Gap_ev	5.853
PM7_Global_Hardness_ev	2.9265
PM7_Global_Softness_ev	0.3417051084913719
PM7_Chemical_Potential_ev	-6.8335
PM7_Electronigativity_ev	6.8335
PM7_Back_Donation_Energy_ev	-0.731625
PM7_Electrophilicity_ev	7.9782542713138564
OPENEYE_Name	5-(4,6-dimethyl-1~{H}-benzimidazol-2-yl)-4-methyl-~{N}-[3-(1-methylpiperidin-1-ium-4-yl)propyl]pyrimidin-2-amine
SMILES	c1c(cc2c(c1C)nc([nH]2)c3cnc(nc3C)NCCCC4CC[NH+](CC4)C)C
Canonical_SMILES	C[N@@H+]1CC[C@H](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)/p+1/fC23H33N6/h24,27,29H/q+1
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)/p+1
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:62nCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/rC:;.868,1.5137,0;4.7895,1.372,0;4.2858,.5023,0;0,1.0058,0;.868,-.4979,0;1.736,-.0013,0;1.736,1.0058,0;4.787,-.363,0;3.2858,.5022,0;6.2907,.5026,0;9.857,5.5868,0;10.4451,3.9545,0;10.8027,5.9275,0;11.3908,4.2952,0;9.683,4.602,0;-.8675,1.5033,0;.867,-2.2479,0;4.2859,-1.2284,0;12.4514,6.7979,0;8.8017,3.0902,0;8.298,2.2262,0;7.7944,1.3623,0;5.7944,1.3765,0;2.6938,-.3126,0;5.787,-.3671,0;2.6938,1.3168,0;11.5744,5.2835,0;7.2907,.4984,0;-.4327,-.2506,0;.868,2.0137,0;4.5388,1.8047,0;9.357,5.5874,0;9.7713,6.0794,0;10.6933,3.5204,0;10.0605,3.6351,0;10.5533,6.3608,0;11.1855,6.2492,0;11.8908,4.2916,0;11.4751,3.8024,0;9.2136,4.7741,0;-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;4.7186,-1.479,0;3.8532,-.9778,0;4.0353,-1.6611,0;12.0187,7.0484,0;12.8841,6.5473,0;12.7019,7.2306,0;9.2336,2.8383,0;8.3697,3.342,0;8.73,1.9744,0;7.8661,2.4781,0;8.2263,1.1105,0;7.3624,1.6142,0;2.8483,1.7923,0;7.5389,.0644,0;12.0434,5.11,0;
Duplicates	DB12522_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12522_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12522_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12522_p7.sdf