CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16954_p7 (13240)

Formula C₂₅H₄₆N₆

MW 430.68

InChIKey KLKKWCPJBTXWOV-WIORVNHSNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 77

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 79

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.2

logP 2.7325

PSA 52.83

MR 143.743

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 357.62868

PM7_Total_Energy_ev -4793.78335

PM7_Electronic_Energy_ev -50403.37046

PM7_Dipole_Debye 19.20567

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.224

PM7_LUMO_Energy_ev -6.156

PM7_COSMO_Area_square_ang 469.73

PM7_COSMO_Volue_cubic_ang 613.76

PM7_Electron_Affinity_ev 6.156

PM7_Ionization_Energy_ev 12.224

PM7_Energy_Gap_ev 6.068

PM7_Global_Hardness_ev 3.034

PM7_Global_Softness_ev 0.3295978905735003

PM7_Chemical_Potential_ev -9.19

PM7_Electronigativity_ev 9.19

PM7_Back_Donation_Energy_ev -0.7585

PM7_Electrophilicity_ev 13.9182762030323

OPENEYE_Name 3-[4-[3-(1~{H}-benzimidazol-2-ylamino)propyl]piperazin-1-ium-1-yl]propyl-diisobutyl-ammonium

SMILES c1ccc2c(c1)nc([nH]2)NCCCN3CC[NH+](CC3)CCC[NH+](CC(C)C)CC(C)C

Canonical_SMILES CC(C[NH+](CC(C)C)CCC[NH+]1CCN(CC1)CCCNc1nc2c([nH]1)cccc2)C

InChI 1/C25H44N6/c1-21(2)19-31(20-22(3)4)14-8-13-30-17-15-29(16-18-30)12-7-11-26-25-27-23-9-5-6-10-24(23)28-25/h5-6,9-10,21-22H,7-8,11-20H2,1-4H3,(H2,26,27,28)/p+2/fC25H46N6/h26-27,30-31H/q+2

InChI_3D 1S/C25H44N6/c1-21(2)19-31(20-22(3)4)14-8-13-30-17-15-29(16-18-30)12-7-11-26-25-27-23-9-5-6-10-24(23)28-25/h5-6,9-10,21-22H,7-8,11-20H2,1-4H3,(H2,26,27,28)/p+2

AuxInfo 1/1/N:12,13,14,15,1,2,16,17,3,4,20,18,19,21,8,9,10,11,22,23,24,25,5,6,7,30,26,27,28,29,31/E:(1,2,3,4)(5,6)(9,10)(15,16)(17,18)(19,20)(21,22)(23,24)(27,28)/F:12,13,14,15,2,1,16,17,4,3,20,18,19,21,8,9,10,11,22,23,24,25,6,5,7,30,27,26,28,29,31/E:(1,2,3,4)(15,16)(17,18)(19,20)(21,22)/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s8;s9;;;;;;;s16;s17;s16;s17;;;s12s13s22;s14s15s23;s5d7;s6s7;s8s9s18;s10s11s19;s7s20;s21s22s23;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s27;s30;s29;s31;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;6.5337,-3.8263,0;8.036,-2.9589,0;7.0363,-4.6968,0;8.5386,-3.8293,0;9.0011,-10.7143,0;10.1611,-9.9053,0;5.0632,-10.0123,0;4.2542,-8.8523,0;6.0359,-1.2297,0;7.5586,-7.4098,0;6.5359,-2.0957,0;7.7341,-6.4254,0;5.5358,-.3637,0;7.3831,-8.3943,0;8.1921,-9.5543,0;6.2232,-9.2033,0;9.1766,-9.7298,0;5.2387,-9.0278,0;2.6938,-.3126,0;2.6938,1.3168,0;7.036,-2.9617,0;8.0412,-4.7025,0;5.0358,.5023,0;7.2076,-9.3788,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;6.1512,-3.5043,0;6.1504,-4.1474,0;8.5057,-2.7874,0;7.9482,-2.4666,0;6.5661,-4.8669,0;7.1212,-5.1895,0;8.9229,-4.1492,0;8.921,-3.5071,0;8.5089,-10.6265,0;9.4934,-10.802,0;8.9134,-11.2065,0;10.0733,-10.3975,0;10.2488,-9.413,0;10.6533,-9.993,0;5.5554,-10.1,0;4.5709,-9.9246,0;4.9754,-10.5045,0;4.1664,-9.3446,0;4.3419,-8.3601,0;3.7619,-8.7646,0;5.6029,-1.4797,0;6.4689,-.9797,0;8.0509,-7.4976,0;7.0664,-7.3221,0;6.103,-2.3457,0;6.9689,-1.8457,0;8.2263,-6.5131,0;7.2419,-6.3376,0;5.9688,-.1137,0;5.1029,-.6137,0;7.8754,-8.4821,0;6.8909,-8.3066,0;8.2799,-9.062,0;8.1044,-10.0465,0;6.3109,-8.7111,0;6.1354,-9.6956,0;9.2643,-9.2375,0;5.3264,-8.5356,0;2.8483,1.7923,0;5.2858,.9353,0;8.5114,-4.8726,0;7.1199,-9.871,0;

Duplicates DB16954_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16954_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16954_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16954_p7.sdf

Formula	C₂₅H₄₆N₆
MW	430.68
InChIKey	KLKKWCPJBTXWOV-WIORVNHSNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	77
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	79
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.2
logP	2.7325
PSA	52.83
MR	143.743
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	357.62868
PM7_Total_Energy_ev	-4793.78335
PM7_Electronic_Energy_ev	-50403.37046
PM7_Dipole_Debye	19.20567
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.224
PM7_LUMO_Energy_ev	-6.156
PM7_COSMO_Area_square_ang	469.73
PM7_COSMO_Volue_cubic_ang	613.76
PM7_Electron_Affinity_ev	6.156
PM7_Ionization_Energy_ev	12.224
PM7_Energy_Gap_ev	6.068
PM7_Global_Hardness_ev	3.034
PM7_Global_Softness_ev	0.3295978905735003
PM7_Chemical_Potential_ev	-9.19
PM7_Electronigativity_ev	9.19
PM7_Back_Donation_Energy_ev	-0.7585
PM7_Electrophilicity_ev	13.9182762030323
OPENEYE_Name	3-[4-[3-(1~{H}-benzimidazol-2-ylamino)propyl]piperazin-1-ium-1-yl]propyl-diisobutyl-ammonium
SMILES	c1ccc2c(c1)nc([nH]2)NCCCN3CC[NH+](CC3)CCC[NH+](CC(C)C)CC(C)C
Canonical_SMILES	CC(C[NH+](CC(C)C)CCC[NH+]1CCN(CC1)CCCNc1nc2c([nH]1)cccc2)C
InChI	1/C25H44N6/c1-21(2)19-31(20-22(3)4)14-8-13-30-17-15-29(16-18-30)12-7-11-26-25-27-23-9-5-6-10-24(23)28-25/h5-6,9-10,21-22H,7-8,11-20H2,1-4H3,(H2,26,27,28)/p+2/fC25H46N6/h26-27,30-31H/q+2
InChI_3D	1S/C25H44N6/c1-21(2)19-31(20-22(3)4)14-8-13-30-17-15-29(16-18-30)12-7-11-26-25-27-23-9-5-6-10-24(23)28-25/h5-6,9-10,21-22H,7-8,11-20H2,1-4H3,(H2,26,27,28)/p+2
AuxInfo	1/1/N:12,13,14,15,1,2,16,17,3,4,20,18,19,21,8,9,10,11,22,23,24,25,5,6,7,30,26,27,28,29,31/E:(1,2,3,4)(5,6)(9,10)(15,16)(17,18)(19,20)(21,22)(23,24)(27,28)/F:12,13,14,15,2,1,16,17,4,3,20,18,19,21,8,9,10,11,22,23,24,25,6,5,7,30,27,26,28,29,31/E:(1,2,3,4)(15,16)(17,18)(19,20)(21,22)/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s8;s9;;;;;;;s16;s17;s16;s17;;;s12s13s22;s14s15s23;s5d7;s6s7;s8s9s18;s10s11s19;s7s20;s21s22s23;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s27;s30;s29;s31;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;6.5337,-3.8263,0;8.036,-2.9589,0;7.0363,-4.6968,0;8.5386,-3.8293,0;9.0011,-10.7143,0;10.1611,-9.9053,0;5.0632,-10.0123,0;4.2542,-8.8523,0;6.0359,-1.2297,0;7.5586,-7.4098,0;6.5359,-2.0957,0;7.7341,-6.4254,0;5.5358,-.3637,0;7.3831,-8.3943,0;8.1921,-9.5543,0;6.2232,-9.2033,0;9.1766,-9.7298,0;5.2387,-9.0278,0;2.6938,-.3126,0;2.6938,1.3168,0;7.036,-2.9617,0;8.0412,-4.7025,0;5.0358,.5023,0;7.2076,-9.3788,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;6.1512,-3.5043,0;6.1504,-4.1474,0;8.5057,-2.7874,0;7.9482,-2.4666,0;6.5661,-4.8669,0;7.1212,-5.1895,0;8.9229,-4.1492,0;8.921,-3.5071,0;8.5089,-10.6265,0;9.4934,-10.802,0;8.9134,-11.2065,0;10.0733,-10.3975,0;10.2488,-9.413,0;10.6533,-9.993,0;5.5554,-10.1,0;4.5709,-9.9246,0;4.9754,-10.5045,0;4.1664,-9.3446,0;4.3419,-8.3601,0;3.7619,-8.7646,0;5.6029,-1.4797,0;6.4689,-.9797,0;8.0509,-7.4976,0;7.0664,-7.3221,0;6.103,-2.3457,0;6.9689,-1.8457,0;8.2263,-6.5131,0;7.2419,-6.3376,0;5.9688,-.1137,0;5.1029,-.6137,0;7.8754,-8.4821,0;6.8909,-8.3066,0;8.2799,-9.062,0;8.1044,-10.0465,0;6.3109,-8.7111,0;6.1354,-9.6956,0;9.2643,-9.2375,0;5.3264,-8.5356,0;2.8483,1.7923,0;5.2858,.9353,0;8.5114,-4.8726,0;7.1199,-9.871,0;
Duplicates	DB16954_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16954_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16954_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16954_p7.sdf