CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12964_p7 (10732)

Formula C₁₈H₂₁N₄

MW 293.39

InChIKey PWWDCRQZITYKDV-AZQHUWNSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.77

logP 3.1022

PSA 37.67

MR 97.8034

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 242.2126

PM7_Total_Energy_ev -3231.04356

PM7_Electronic_Energy_ev -26390.04115

PM7_Dipole_Debye 16.54984

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.249

PM7_LUMO_Energy_ev -3.881

PM7_COSMO_Area_square_ang 309.67

PM7_COSMO_Volue_cubic_ang 371.4

PM7_Electron_Affinity_ev 3.881

PM7_Ionization_Energy_ev 11.249

PM7_Energy_Gap_ev 7.368

PM7_Global_Hardness_ev 3.684

PM7_Global_Softness_ev 0.2714440825190011

PM7_Chemical_Potential_ev -7.565

PM7_Electronigativity_ev 7.565

PM7_Back_Donation_Energy_ev -0.921

PM7_Electrophilicity_ev 7.76726723669924

OPENEYE_Name 1-benzyl-2-piperazin-4-ium-1-yl-benzimidazole

SMILES c1ccc(cc1)Cn2c3ccccc3nc2N4CC[NH2+]CC4

Canonical_SMILES c1ccc(cc1)Cn1c(nc2c1cccc2)N1CC[NH2+]CC1

InChI 1/C18H20N4/c1-2-6-15(7-3-1)14-22-17-9-5-4-8-16(17)20-18(22)21-12-10-19-11-13-21/h1-9,19H,10-14H2/p+1/fC18H21N4/h19H/q+1

InChI_3D 1S/C18H20N4/c1-2-6-15(7-3-1)14-22-17-9-5-4-8-16(17)20-18(22)21-12-10-19-11-13-21/h1-9,19H,10-14H2/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,14,15,16,17,18,10,11,12,13,21,19,22,20/E:(2,3)(6,7)(10,11)(12,13)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCNNN+NHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;;;s14;s15;s10;s11d13;s12s13s18;s14s15;s13s16s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;s21;/rC:3.9332,5.1309,0;4.6045,4.3896,0;2.9544,4.9258,0;;0,1.0058,0;4.2938,3.4336,0;2.6438,3.9698,0;.868,-.4979,0;.868,1.5137,0;3.3119,3.2189,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;5.7884,1.3697,0;5.7885,-.3651,0;4.7833,1.3697,0;4.7834,-.3651,0;3.0029,2.2678,0;2.6938,-.3126,0;2.6938,1.3168,0;6.296,.5024,0;4.2858,.5023,0;4.0877,5.6064,0;5.0934,4.4943,0;2.6204,5.2979,0;-.4327,-.2506,0;-.4337,1.2545,0;4.6295,3.063,0;2.1544,3.8673,0;.8677,-.9979,0;.868,2.0137,0;5.7006,1.862,0;6.2576,1.5426,0;6.2577,-.5378,0;5.7008,-.8573,0;4.3132,1.5398,0;4.8697,1.8622,0;4.8698,-.8576,0;4.3133,-.5353,0;3.4784,2.1133,0;2.5273,2.4224,0;6.6784,.8245,0;6.6784,.1803,0;

Duplicates DB12964_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12964_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12964_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12964_p7.sdf

Formula	C₁₈H₂₁N₄
MW	293.39
InChIKey	PWWDCRQZITYKDV-AZQHUWNSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.77
logP	3.1022
PSA	37.67
MR	97.8034
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	242.2126
PM7_Total_Energy_ev	-3231.04356
PM7_Electronic_Energy_ev	-26390.04115
PM7_Dipole_Debye	16.54984
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.249
PM7_LUMO_Energy_ev	-3.881
PM7_COSMO_Area_square_ang	309.67
PM7_COSMO_Volue_cubic_ang	371.4
PM7_Electron_Affinity_ev	3.881
PM7_Ionization_Energy_ev	11.249
PM7_Energy_Gap_ev	7.368
PM7_Global_Hardness_ev	3.684
PM7_Global_Softness_ev	0.2714440825190011
PM7_Chemical_Potential_ev	-7.565
PM7_Electronigativity_ev	7.565
PM7_Back_Donation_Energy_ev	-0.921
PM7_Electrophilicity_ev	7.76726723669924
OPENEYE_Name	1-benzyl-2-piperazin-4-ium-1-yl-benzimidazole
SMILES	c1ccc(cc1)Cn2c3ccccc3nc2N4CC[NH2+]CC4
Canonical_SMILES	c1ccc(cc1)Cn1c(nc2c1cccc2)N1CC[NH2+]CC1
InChI	1/C18H20N4/c1-2-6-15(7-3-1)14-22-17-9-5-4-8-16(17)20-18(22)21-12-10-19-11-13-21/h1-9,19H,10-14H2/p+1/fC18H21N4/h19H/q+1
InChI_3D	1S/C18H20N4/c1-2-6-15(7-3-1)14-22-17-9-5-4-8-16(17)20-18(22)21-12-10-19-11-13-21/h1-9,19H,10-14H2/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,14,15,16,17,18,10,11,12,13,21,19,22,20/E:(2,3)(6,7)(10,11)(12,13)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCNNN+NHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;;;s14;s15;s10;s11d13;s12s13s18;s14s15;s13s16s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;s21;/rC:3.9332,5.1309,0;4.6045,4.3896,0;2.9544,4.9258,0;;0,1.0058,0;4.2938,3.4336,0;2.6438,3.9698,0;.868,-.4979,0;.868,1.5137,0;3.3119,3.2189,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;5.7884,1.3697,0;5.7885,-.3651,0;4.7833,1.3697,0;4.7834,-.3651,0;3.0029,2.2678,0;2.6938,-.3126,0;2.6938,1.3168,0;6.296,.5024,0;4.2858,.5023,0;4.0877,5.6064,0;5.0934,4.4943,0;2.6204,5.2979,0;-.4327,-.2506,0;-.4337,1.2545,0;4.6295,3.063,0;2.1544,3.8673,0;.8677,-.9979,0;.868,2.0137,0;5.7006,1.862,0;6.2576,1.5426,0;6.2577,-.5378,0;5.7008,-.8573,0;4.3132,1.5398,0;4.8697,1.8622,0;4.8698,-.8576,0;4.3133,-.5353,0;3.4784,2.1133,0;2.5273,2.4224,0;6.6784,.8245,0;6.6784,.1803,0;
Duplicates	DB12964_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12964_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12964_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12964_p7.sdf