CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12106_p7 (9841)

Formula C₁₅H₂₃N₄O

MW 275.37

InChIKey APWZIFIAVVFPNT-GBXQZOAKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.66

logP 1.9651

PSA 99.41

MR 81.6232

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 121.44483

PM7_Total_Energy_ev -3187.22398

PM7_Electronic_Energy_ev -24179.43493

PM7_Dipole_Debye 15.55777

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.704

PM7_LUMO_Energy_ev -3.66

PM7_COSMO_Area_square_ang 307.95

PM7_COSMO_Volue_cubic_ang 349.78

PM7_Electron_Affinity_ev 3.66

PM7_Ionization_Energy_ev 11.704

PM7_Energy_Gap_ev 8.044

PM7_Global_Hardness_ev 4.022

PM7_Global_Softness_ev 0.2486325211337643

PM7_Chemical_Potential_ev -7.682

PM7_Electronigativity_ev 7.682

PM7_Back_Donation_Energy_ev -1.0055

PM7_Electrophilicity_ev 7.336290900049726

OPENEYE_Name [(1~{S},2~{R})-3-amino-1-(6-~{tert}-butyl-1~{H}-benzimidazol-2-yl)-2-methyl-3-oxo-propyl]ammonium

SMILES c1cc2c(cc1C(C)(C)C)[nH]c(n2)C(C(C(=O)N)C)[NH3+]

Canonical_SMILES NC(=O)[C@@H]([C@@H](c1nc2c([nH]1)cc(cc2)C(C)(C)C)[NH3+])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)/p+1/fC15H23N4O/h16,19H,17H2/q+1

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)/p+1/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:43cCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHHHHHH/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;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;6.0359,-.4976,0;5.0359,-1.4977,0;-1.365,.6358,0;-.37,2.3708,0;-1.735,2.0008,0;5.0358,.5023,0;5.0359,-.4977,0;-.8675,1.5033,0;2.6938,-.3126,0;2.6938,1.3168,0;6.5359,-1.3636,0;5.0357,1.5023,0;6.5358,.3684,0;-.4327,-.2506,0;.8677,-.9979,0;.868,2.0137,0;5.5359,-1.4977,0;4.5359,-1.4977,0;5.0359,-1.9977,0;-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;5.5358,.5023,0;4.5359,-.4977,0;2.8483,1.7923,0;6.2859,-1.7967,0;7.0359,-1.3636,0;5.5357,1.5023,0;4.5357,1.5023,0;5.0357,2.0023,0;

Duplicates DB12106_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12106_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12106_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12106_p7.sdf

Formula	C₁₅H₂₃N₄O
MW	275.37
InChIKey	APWZIFIAVVFPNT-GBXQZOAKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.66
logP	1.9651
PSA	99.41
MR	81.6232
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	121.44483
PM7_Total_Energy_ev	-3187.22398
PM7_Electronic_Energy_ev	-24179.43493
PM7_Dipole_Debye	15.55777
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.704
PM7_LUMO_Energy_ev	-3.66
PM7_COSMO_Area_square_ang	307.95
PM7_COSMO_Volue_cubic_ang	349.78
PM7_Electron_Affinity_ev	3.66
PM7_Ionization_Energy_ev	11.704
PM7_Energy_Gap_ev	8.044
PM7_Global_Hardness_ev	4.022
PM7_Global_Softness_ev	0.2486325211337643
PM7_Chemical_Potential_ev	-7.682
PM7_Electronigativity_ev	7.682
PM7_Back_Donation_Energy_ev	-1.0055
PM7_Electrophilicity_ev	7.336290900049726
OPENEYE_Name	[(1~{S},2~{R})-3-amino-1-(6-~{tert}-butyl-1~{H}-benzimidazol-2-yl)-2-methyl-3-oxo-propyl]ammonium
SMILES	c1cc2c(cc1C(C)(C)C)[nH]c(n2)C(C(C(=O)N)C)[NH3+]
Canonical_SMILES	NC(=O)[C@@H]([C@@H](c1nc2c([nH]1)cc(cc2)C(C)(C)C)[NH3+])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)/p+1/fC15H23N4O/h16,19H,17H2/q+1
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)/p+1/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:43cCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHHHHHH/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;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;6.0359,-.4976,0;5.0359,-1.4977,0;-1.365,.6358,0;-.37,2.3708,0;-1.735,2.0008,0;5.0358,.5023,0;5.0359,-.4977,0;-.8675,1.5033,0;2.6938,-.3126,0;2.6938,1.3168,0;6.5359,-1.3636,0;5.0357,1.5023,0;6.5358,.3684,0;-.4327,-.2506,0;.8677,-.9979,0;.868,2.0137,0;5.5359,-1.4977,0;4.5359,-1.4977,0;5.0359,-1.9977,0;-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;5.5358,.5023,0;4.5359,-.4977,0;2.8483,1.7923,0;6.2859,-1.7967,0;7.0359,-1.3636,0;5.5357,1.5023,0;4.5357,1.5023,0;5.0357,2.0023,0;
Duplicates	DB12106_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12106_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12106_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12106_p7.sdf