CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16954_p0 (13239)

Formula C₂₅H₄₄N₆

MW 428.66

InChIKey KLKKWCPJBTXWOV-PJQSKVNONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 77

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.2

logP 3.9354

PSA 50.43

MR 141.522

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 40.48511

PM7_Total_Energy_ev -4780.97066

PM7_Electronic_Energy_ev -47453.72805

PM7_Dipole_Debye 3.65281

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.173

PM7_LUMO_Energy_ev 0.098

PM7_COSMO_Area_square_ang 479.29

PM7_COSMO_Volue_cubic_ang 599.06

PM7_Electron_Affinity_ev -0.098

PM7_Ionization_Energy_ev 8.173

PM7_Energy_Gap_ev 8.271

PM7_Global_Hardness_ev 4.1355

PM7_Global_Softness_ev 0.24180872929512756

PM7_Chemical_Potential_ev -4.0375

PM7_Electronigativity_ev 4.0375

PM7_Back_Donation_Energy_ev -1.033875

PM7_Electrophilicity_ev 1.970911165518075

OPENEYE_Name ~{N}-[3-[4-[3-(diisobutylamino)propyl]piperazin-1-yl]propyl]-1~{H}-benzimidazol-2-amine

SMILES c1ccc2c(c1)nc([nH]2)NCCCN3CCN(CC3)CCCN(CC(C)C)CC(C)C

Canonical_SMILES CC(CN(CC(C)C)CCCN1CCN(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)/f/h26-27H

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)

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:75nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;5.7832,4.8311,0;7.2856,3.9638,0;6.2857,5.7016,0;7.7881,4.8342,0;11.2905,8.1718,0;12.2904,9.1718,0;7.4243,10.4036,0;7.7902,11.7696,0;5.2857,2.2344,0;8.2905,7.4395,0;5.7856,3.1004,0;7.7905,6.5735,0;4.7857,1.3683,0;8.7904,8.3056,0;10.2904,9.1717,0;8.7903,10.0376,0;11.2904,9.1718,0;8.2903,10.9036,0;2.6938,-.3126,0;2.6938,1.3168,0;6.2856,3.9665,0;7.2906,5.7074,0;4.2858,.5023,0;9.2904,9.1716,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;5.4007,4.509,0;5.3998,5.1521,0;7.7553,3.7924,0;7.1979,3.4715,0;5.8155,5.8716,0;6.3706,6.1943,0;8.1723,5.1542,0;8.1705,4.5121,0;10.7905,8.1717,0;11.7905,8.1718,0;11.2905,7.6718,0;12.2904,8.6718,0;12.2904,9.6718,0;12.7904,9.1718,0;7.6743,9.9706,0;6.9913,10.1536,0;7.1743,10.8366,0;7.3572,11.5196,0;8.2232,12.0196,0;7.5402,12.2026,0;5.7187,1.9844,0;4.8527,2.4843,0;7.8575,7.6895,0;8.7235,7.1895,0;5.3526,3.3504,0;6.2187,2.8504,0;8.2236,6.3235,0;7.3575,6.8234,0;5.2188,1.1183,0;4.3527,1.6183,0;9.2235,8.0556,0;8.3574,8.5556,0;10.2904,9.6717,0;10.2904,8.6717,0;9.2233,10.2877,0;8.3573,9.7876,0;11.2904,9.6718,0;8.7233,11.1537,0;2.8483,1.7923,0;4.5358,.0693,0;

Duplicates DB16954_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16954_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16954_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16954_p0.sdf

Formula	C₂₅H₄₄N₆
MW	428.66
InChIKey	KLKKWCPJBTXWOV-PJQSKVNONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	77
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.2
logP	3.9354
PSA	50.43
MR	141.522
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	40.48511
PM7_Total_Energy_ev	-4780.97066
PM7_Electronic_Energy_ev	-47453.72805
PM7_Dipole_Debye	3.65281
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.173
PM7_LUMO_Energy_ev	0.098
PM7_COSMO_Area_square_ang	479.29
PM7_COSMO_Volue_cubic_ang	599.06
PM7_Electron_Affinity_ev	-0.098
PM7_Ionization_Energy_ev	8.173
PM7_Energy_Gap_ev	8.271
PM7_Global_Hardness_ev	4.1355
PM7_Global_Softness_ev	0.24180872929512756
PM7_Chemical_Potential_ev	-4.0375
PM7_Electronigativity_ev	4.0375
PM7_Back_Donation_Energy_ev	-1.033875
PM7_Electrophilicity_ev	1.970911165518075
OPENEYE_Name	~{N}-[3-[4-[3-(diisobutylamino)propyl]piperazin-1-yl]propyl]-1~{H}-benzimidazol-2-amine
SMILES	c1ccc2c(c1)nc([nH]2)NCCCN3CCN(CC3)CCCN(CC(C)C)CC(C)C
Canonical_SMILES	CC(CN(CC(C)C)CCCN1CCN(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)/f/h26-27H
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)
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:75nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;5.7832,4.8311,0;7.2856,3.9638,0;6.2857,5.7016,0;7.7881,4.8342,0;11.2905,8.1718,0;12.2904,9.1718,0;7.4243,10.4036,0;7.7902,11.7696,0;5.2857,2.2344,0;8.2905,7.4395,0;5.7856,3.1004,0;7.7905,6.5735,0;4.7857,1.3683,0;8.7904,8.3056,0;10.2904,9.1717,0;8.7903,10.0376,0;11.2904,9.1718,0;8.2903,10.9036,0;2.6938,-.3126,0;2.6938,1.3168,0;6.2856,3.9665,0;7.2906,5.7074,0;4.2858,.5023,0;9.2904,9.1716,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;5.4007,4.509,0;5.3998,5.1521,0;7.7553,3.7924,0;7.1979,3.4715,0;5.8155,5.8716,0;6.3706,6.1943,0;8.1723,5.1542,0;8.1705,4.5121,0;10.7905,8.1717,0;11.7905,8.1718,0;11.2905,7.6718,0;12.2904,8.6718,0;12.2904,9.6718,0;12.7904,9.1718,0;7.6743,9.9706,0;6.9913,10.1536,0;7.1743,10.8366,0;7.3572,11.5196,0;8.2232,12.0196,0;7.5402,12.2026,0;5.7187,1.9844,0;4.8527,2.4843,0;7.8575,7.6895,0;8.7235,7.1895,0;5.3526,3.3504,0;6.2187,2.8504,0;8.2236,6.3235,0;7.3575,6.8234,0;5.2188,1.1183,0;4.3527,1.6183,0;9.2235,8.0556,0;8.3574,8.5556,0;10.2904,9.6717,0;10.2904,8.6717,0;9.2233,10.2877,0;8.3573,9.7876,0;11.2904,9.6718,0;8.7233,11.1537,0;2.8483,1.7923,0;4.5358,.0693,0;
Duplicates	DB16954_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16954_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16954_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16954_p0.sdf