CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13625_s0_p7 (11401)

Formula C₁₃H₂₂N₃O₃

MW 268.34

InChIKey KEMXXQOFIRIICG-XDPXLEJUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 41

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 5

HB_Acceptor 3

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.13

logP 1.0514

PSA 112.19

MR 75.3273

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.95517

PM7_Total_Energy_ev -3333.28779

PM7_Electronic_Energy_ev -23556.33356

PM7_Dipole_Debye 7.77225

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.455

PM7_LUMO_Energy_ev -3.381

PM7_COSMO_Area_square_ang 303.11

PM7_COSMO_Volue_cubic_ang 338.97

PM7_Electron_Affinity_ev 3.381

PM7_Ionization_Energy_ev 11.455

PM7_Energy_Gap_ev 8.074

PM7_Global_Hardness_ev 4.037

PM7_Global_Softness_ev 0.24770869457517958

PM7_Chemical_Potential_ev -7.418

PM7_Electronigativity_ev 7.418

PM7_Back_Donation_Energy_ev -1.00925

PM7_Electrophilicity_ev 6.815298984394352

OPENEYE_Name ~{tert}-butyl-[(2~{S})-2-hydroxy-2-(4-hydroxy-3-ureido-phenyl)ethyl]ammonium

SMILES c1cc(c(cc1C(C[NH2+]C(C)(C)C)O)NC(=O)N)O

Canonical_SMILES NC(=O)Nc1cc(ccc1O)[C@@H](C[NH2+]C(C)(C)C)O

InChI 1/C13H21N3O3/c1-13(2,3)15-7-11(18)8-4-5-10(17)9(6-8)16-12(14)19/h4-6,11,15,17-18H,7H2,1-3H3,(H3,14,16,19)/p+1/fC13H22N3O3/h15-16H,14H2/q+1

InChI_3D 1S/C13H21N3O3/c1-13(2,3)15-7-11(18)8-4-5-10(17)9(6-8)16-12(14)19/h4-6,11,15,17-18H,7H2,1-3H3,(H3,14,16,19)/p+1/t11-/m1/s1

AuxInfo 1/1/N:8,9,10,1,2,3,11,4,5,6,12,7,13,14,16,15,18,19,17/E:(1,2,3)/F:m/E:m/rA:41cCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;;;;s4s11;s8s9s10;s7;s5s7;s11s13;d7;s6;s12;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s14;s14;s15;s16;s18;s19;s16;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;1.7379,3.0001,0;0,-5,0;1,-4,0;-1,-4,0;0,-2,0;0,-1,0;0,-4,0;2.6054,3.4976,0;1.735,2.0001,0;0,-3,0;.8734,3.5027,0;0,3.0104,0;1,-1,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-.5,-5,0;.5,-5,0;0,-5.5,0;1,-4.5,0;1,-3.5,0;1.5,-4,0;-1,-4.5,0;-1.5,-4,0;-1,-3.5,0;.5,-2,0;-.5,-2,0;-.5,-1,0;2.6069,3.9976,0;3.0377,3.2463,0;2.1673,1.7489,0;-.5,-3,0;-.433,3.2604,0;1.25,-1.433,0;.5,-3,0;

Duplicates DB13625_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13625_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13625_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13625_s0_p7.sdf

Formula	C₁₃H₂₂N₃O₃
MW	268.34
InChIKey	KEMXXQOFIRIICG-XDPXLEJUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	41
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	5
HB_Acceptor	3
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.13
logP	1.0514
PSA	112.19
MR	75.3273
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.95517
PM7_Total_Energy_ev	-3333.28779
PM7_Electronic_Energy_ev	-23556.33356
PM7_Dipole_Debye	7.77225
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.455
PM7_LUMO_Energy_ev	-3.381
PM7_COSMO_Area_square_ang	303.11
PM7_COSMO_Volue_cubic_ang	338.97
PM7_Electron_Affinity_ev	3.381
PM7_Ionization_Energy_ev	11.455
PM7_Energy_Gap_ev	8.074
PM7_Global_Hardness_ev	4.037
PM7_Global_Softness_ev	0.24770869457517958
PM7_Chemical_Potential_ev	-7.418
PM7_Electronigativity_ev	7.418
PM7_Back_Donation_Energy_ev	-1.00925
PM7_Electrophilicity_ev	6.815298984394352
OPENEYE_Name	~{tert}-butyl-[(2~{S})-2-hydroxy-2-(4-hydroxy-3-ureido-phenyl)ethyl]ammonium
SMILES	c1cc(c(cc1C(C[NH2+]C(C)(C)C)O)NC(=O)N)O
Canonical_SMILES	NC(=O)Nc1cc(ccc1O)[C@@H](C[NH2+]C(C)(C)C)O
InChI	1/C13H21N3O3/c1-13(2,3)15-7-11(18)8-4-5-10(17)9(6-8)16-12(14)19/h4-6,11,15,17-18H,7H2,1-3H3,(H3,14,16,19)/p+1/fC13H22N3O3/h15-16H,14H2/q+1
InChI_3D	1S/C13H21N3O3/c1-13(2,3)15-7-11(18)8-4-5-10(17)9(6-8)16-12(14)19/h4-6,11,15,17-18H,7H2,1-3H3,(H3,14,16,19)/p+1/t11-/m1/s1
AuxInfo	1/1/N:8,9,10,1,2,3,11,4,5,6,12,7,13,14,16,15,18,19,17/E:(1,2,3)/F:m/E:m/rA:41cCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;;;;s4s11;s8s9s10;s7;s5s7;s11s13;d7;s6;s12;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s14;s14;s15;s16;s18;s19;s16;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;1.7379,3.0001,0;0,-5,0;1,-4,0;-1,-4,0;0,-2,0;0,-1,0;0,-4,0;2.6054,3.4976,0;1.735,2.0001,0;0,-3,0;.8734,3.5027,0;0,3.0104,0;1,-1,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-.5,-5,0;.5,-5,0;0,-5.5,0;1,-4.5,0;1,-3.5,0;1.5,-4,0;-1,-4.5,0;-1.5,-4,0;-1,-3.5,0;.5,-2,0;-.5,-2,0;-.5,-1,0;2.6069,3.9976,0;3.0377,3.2463,0;2.1673,1.7489,0;-.5,-3,0;-.433,3.2604,0;1.25,-1.433,0;.5,-3,0;
Duplicates	DB13625_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13625_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13625_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13625_s0_p7.sdf