CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12964_p0 (10731)

Formula C₁₈H₂₀N₄

MW 292.38

InChIKey PWWDCRQZITYKDV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.77

logP 2.888

PSA 33.09

MR 96.8407

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 100.2986

PM7_Total_Energy_ev -3223.91155

PM7_Electronic_Energy_ev -25722.96104

PM7_Dipole_Debye 4.96135

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.537

PM7_LUMO_Energy_ev -0.067

PM7_COSMO_Area_square_ang 315.47

PM7_COSMO_Volue_cubic_ang 368.76

PM7_Electron_Affinity_ev 0.067

PM7_Ionization_Energy_ev 8.537

PM7_Energy_Gap_ev 8.47

PM7_Global_Hardness_ev 4.235

PM7_Global_Softness_ev 0.2361275088547816

PM7_Chemical_Potential_ev -4.302

PM7_Electronigativity_ev 4.302

PM7_Back_Donation_Energy_ev -1.05875

PM7_Electrophilicity_ev 2.1850299881936244

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

SMILES c1ccc(cc1)Cn2c3ccccc3nc2N4CCNCC4

Canonical_SMILES N1CCN(CC1)c1nc2c(n1Cc1ccccc1)cccc2

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

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

AuxInfo 1/0/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)/rA:42nCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHH/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;/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;5.7984,-.3651,0;5.7983,1.3697,0;4.7933,-.3651,0;4.7932,1.3697,0;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;6.2686,-.5352,0;5.7121,-.8575,0;5.7119,1.8622,0;6.2685,1.5399,0;4.8812,-.8573,0;4.3242,-.538,0;4.3241,1.5425,0;4.881,1.8619,0;3.4784,2.1133,0;2.5273,2.4224,0;6.796,.5024,0;

Duplicates DB12964_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12964_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12964_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12964_p0.sdf

Formula	C₁₈H₂₀N₄
MW	292.38
InChIKey	PWWDCRQZITYKDV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.77
logP	2.888
PSA	33.09
MR	96.8407
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	100.2986
PM7_Total_Energy_ev	-3223.91155
PM7_Electronic_Energy_ev	-25722.96104
PM7_Dipole_Debye	4.96135
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.537
PM7_LUMO_Energy_ev	-0.067
PM7_COSMO_Area_square_ang	315.47
PM7_COSMO_Volue_cubic_ang	368.76
PM7_Electron_Affinity_ev	0.067
PM7_Ionization_Energy_ev	8.537
PM7_Energy_Gap_ev	8.47
PM7_Global_Hardness_ev	4.235
PM7_Global_Softness_ev	0.2361275088547816
PM7_Chemical_Potential_ev	-4.302
PM7_Electronigativity_ev	4.302
PM7_Back_Donation_Energy_ev	-1.05875
PM7_Electrophilicity_ev	2.1850299881936244
OPENEYE_Name	1-benzyl-2-piperazin-1-yl-benzimidazole
SMILES	c1ccc(cc1)Cn2c3ccccc3nc2N4CCNCC4
Canonical_SMILES	N1CCN(CC1)c1nc2c(n1Cc1ccccc1)cccc2
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
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
AuxInfo	1/0/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)/rA:42nCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHH/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;/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;5.7984,-.3651,0;5.7983,1.3697,0;4.7933,-.3651,0;4.7932,1.3697,0;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;6.2686,-.5352,0;5.7121,-.8575,0;5.7119,1.8622,0;6.2685,1.5399,0;4.8812,-.8573,0;4.3242,-.538,0;4.3241,1.5425,0;4.881,1.8619,0;3.4784,2.1133,0;2.5273,2.4224,0;6.796,.5024,0;
Duplicates	DB12964_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12964_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12964_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12964_p0.sdf