CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12106_p0 (9840)

Formula C₁₅H₂₂N₄O

MW 274.37

InChIKey APWZIFIAVVFPNT-HWHDIUAINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2

logP 3.3822

PSA 97.79

MR 80.3655

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.58157

PM7_Total_Energy_ev -3180.18482

PM7_Electronic_Energy_ev -23804.72842

PM7_Dipole_Debye 4.0248

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.752

PM7_LUMO_Energy_ev -0.086

PM7_COSMO_Area_square_ang 307.2

PM7_COSMO_Volue_cubic_ang 347.97

PM7_Electron_Affinity_ev 0.086

PM7_Ionization_Energy_ev 8.752

PM7_Energy_Gap_ev 8.666

PM7_Global_Hardness_ev 4.333

PM7_Global_Softness_ev 0.23078698361412417

PM7_Chemical_Potential_ev -4.419

PM7_Electronigativity_ev 4.419

PM7_Back_Donation_Energy_ev -1.08325

PM7_Electrophilicity_ev 2.253353450265405

OPENEYE_Name (2~{R},3~{S})-3-amino-3-(6-~{tert}-butyl-1~{H}-benzimidazol-2-yl)-2-methyl-propanamide

SMILES c1cc2c(cc1C(C)(C)C)[nH]c(n2)C(C(C(=O)N)C)N

Canonical_SMILES NC(=O)[C@@H]([C@@H](c1nc2c([nH]1)cc(cc2)C(C)(C)C)N)C

InChI 1/C15H22N4O/c1-8(13(17)20)12(16)14-18-10-6-5-9(15(2,3)4)7-11(10)19-14/h5-8,12H,16H2,1-4H3,(H2,17,20)(H,18,19)/f/h19H,17H2

InChI_3D 1S/C15H22N4O/c1-8(13(17)20)12(16)14-18-10-6-5-9(15(2,3)4)7-11(10)19-14/h5-8,12H,16H2,1-4H3,(H2,17,20)(H,18,19)/t8-,12+/m1/s1

AuxInfo 1/1/N:9,10,11,12,1,2,3,14,4,5,6,13,8,7,15,19,18,16,17,20/E:(2,3,4)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;;;s7;s8s9s13;s4s10s11s12;s5d7;s6s7;s8;s13;d8;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s17;s18;s18;s19;s19;/rC:;.868,-.4979,0;.868,1.5137,0;0,1.0058,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;5.2859,-.4977,0;6.2858,.5024,0;-1.365,.6358,0;-.37,2.3708,0;-1.735,2.0008,0;4.2858,.5023,0;5.2858,.5023,0;-.8675,1.5033,0;2.6938,-.3126,0;2.6938,1.3168,0;6.1519,-.9976,0;4.2857,1.5023,0;4.4199,-.9977,0;-.4327,-.2506,0;.8677,-.9979,0;.868,2.0137,0;6.2858,.0024,0;6.2858,1.0024,0;6.7858,.5024,0;-1.7987,.8845,0;-.9312,.3871,0;-1.6137,.2021,0;-.8037,2.6195,0;-.1213,2.8045,0;.0637,2.122,0;-1.4862,2.4345,0;-1.9837,1.567,0;-2.1687,2.2495,0;4.2858,.0023,0;5.2858,1.0023,0;2.8483,1.7923,0;6.5849,-.7476,0;6.1519,-1.4976,0;3.8527,1.7522,0;4.7187,1.7523,0;

Duplicates DB12106_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12106_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12106_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12106_p0.sdf

Formula	C₁₅H₂₂N₄O
MW	274.37
InChIKey	APWZIFIAVVFPNT-HWHDIUAINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2
logP	3.3822
PSA	97.79
MR	80.3655
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.58157
PM7_Total_Energy_ev	-3180.18482
PM7_Electronic_Energy_ev	-23804.72842
PM7_Dipole_Debye	4.0248
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.752
PM7_LUMO_Energy_ev	-0.086
PM7_COSMO_Area_square_ang	307.2
PM7_COSMO_Volue_cubic_ang	347.97
PM7_Electron_Affinity_ev	0.086
PM7_Ionization_Energy_ev	8.752
PM7_Energy_Gap_ev	8.666
PM7_Global_Hardness_ev	4.333
PM7_Global_Softness_ev	0.23078698361412417
PM7_Chemical_Potential_ev	-4.419
PM7_Electronigativity_ev	4.419
PM7_Back_Donation_Energy_ev	-1.08325
PM7_Electrophilicity_ev	2.253353450265405
OPENEYE_Name	(2~{R},3~{S})-3-amino-3-(6-~{tert}-butyl-1~{H}-benzimidazol-2-yl)-2-methyl-propanamide
SMILES	c1cc2c(cc1C(C)(C)C)[nH]c(n2)C(C(C(=O)N)C)N
Canonical_SMILES	NC(=O)[C@@H]([C@@H](c1nc2c([nH]1)cc(cc2)C(C)(C)C)N)C
InChI	1/C15H22N4O/c1-8(13(17)20)12(16)14-18-10-6-5-9(15(2,3)4)7-11(10)19-14/h5-8,12H,16H2,1-4H3,(H2,17,20)(H,18,19)/f/h19H,17H2
InChI_3D	1S/C15H22N4O/c1-8(13(17)20)12(16)14-18-10-6-5-9(15(2,3)4)7-11(10)19-14/h5-8,12H,16H2,1-4H3,(H2,17,20)(H,18,19)/t8-,12+/m1/s1
AuxInfo	1/1/N:9,10,11,12,1,2,3,14,4,5,6,13,8,7,15,19,18,16,17,20/E:(2,3,4)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;;;s7;s8s9s13;s4s10s11s12;s5d7;s6s7;s8;s13;d8;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s17;s18;s18;s19;s19;/rC:;.868,-.4979,0;.868,1.5137,0;0,1.0058,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;5.2859,-.4977,0;6.2858,.5024,0;-1.365,.6358,0;-.37,2.3708,0;-1.735,2.0008,0;4.2858,.5023,0;5.2858,.5023,0;-.8675,1.5033,0;2.6938,-.3126,0;2.6938,1.3168,0;6.1519,-.9976,0;4.2857,1.5023,0;4.4199,-.9977,0;-.4327,-.2506,0;.8677,-.9979,0;.868,2.0137,0;6.2858,.0024,0;6.2858,1.0024,0;6.7858,.5024,0;-1.7987,.8845,0;-.9312,.3871,0;-1.6137,.2021,0;-.8037,2.6195,0;-.1213,2.8045,0;.0637,2.122,0;-1.4862,2.4345,0;-1.9837,1.567,0;-2.1687,2.2495,0;4.2858,.0023,0;5.2858,1.0023,0;2.8483,1.7923,0;6.5849,-.7476,0;6.1519,-1.4976,0;3.8527,1.7522,0;4.7187,1.7523,0;
Duplicates	DB12106_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12106_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12106_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12106_p0.sdf