CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04537_p7 (4845)

Formula C₁₁H₁₄N₃O

MW 204.25

InChIKey JLSKPBDKNIXMBS-PAHLFXSCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 29

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.12

logP 0.5065

PSA 86.52

MR 59.7512

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 140.69809

PM7_Total_Energy_ev -2387.58088

PM7_Electronic_Energy_ev -15038.48754

PM7_Dipole_Debye 11.33237

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.588

PM7_LUMO_Energy_ev -3.835

PM7_COSMO_Area_square_ang 229.21

PM7_COSMO_Volue_cubic_ang 250.28

PM7_Electron_Affinity_ev 3.835

PM7_Ionization_Energy_ev 11.588

PM7_Energy_Gap_ev 7.753

PM7_Global_Hardness_ev 3.8765

PM7_Global_Softness_ev 0.2579646588417387

PM7_Chemical_Potential_ev -7.7115

PM7_Electronigativity_ev 7.7115

PM7_Back_Donation_Energy_ev -0.969125

PM7_Electrophilicity_ev 7.670222139816845

OPENEYE_Name [(1~{S})-2-amino-1-(1~{H}-indol-3-ylmethyl)-2-oxo-ethyl]ammonium

SMILES c1ccc2c(c1)c(c[nH]2)CC(C(=O)N)[NH3+]

Canonical_SMILES NC(=O)[C@H](Cc1c[nH]c2c1cccc2)[NH3+]

InChI 1/C11H13N3O/c12-9(11(13)15)5-7-6-14-10-4-2-1-3-8(7)10/h1-4,6,9,14H,5,12H2,(H2,13,15)/p+1/fC11H14N3O/h12H,13H2/q+1

InChI_3D 1S/C11H13N3O/c12-9(11(13)15)5-7-6-14-10-4-2-1-3-8(7)10/h1-4,6,9,14H,5,12H2,(H2,13,15)/p+1/t9-/m0/s1

AuxInfo 1/1/N:1,2,3,4,10,5,7,6,11,8,9,14,13,12,15/F:m/rA:29cCCCCCCCCCCCNNN+OHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;s7;s9s10;s5s8;s9;s11;d9;s1;s2;s3;s4;s5;s10;s10;s11;s12;s13;s13;s14;s14;s14;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;2.5924,-3.2369,0;3.2345,-1.9769,0;3.5435,-2.9279,0;2.6938,1.3169,0;2.3844,-4.2151,0;3.8524,-3.879,0;1.8493,-2.5678,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;3.71,-1.8224,0;2.759,-2.1314,0;4.019,-2.7735,0;2.8483,1.7924,0;1.9089,-4.3695,0;2.756,-4.5496,0;4.328,-3.7245,0;3.3769,-4.0335,0;4.0069,-4.3546,0;

Duplicates DB04537_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04537_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04537_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04537_p7.sdf

Formula	C₁₁H₁₄N₃O
MW	204.25
InChIKey	JLSKPBDKNIXMBS-PAHLFXSCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	29
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.12
logP	0.5065
PSA	86.52
MR	59.7512
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	140.69809
PM7_Total_Energy_ev	-2387.58088
PM7_Electronic_Energy_ev	-15038.48754
PM7_Dipole_Debye	11.33237
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.588
PM7_LUMO_Energy_ev	-3.835
PM7_COSMO_Area_square_ang	229.21
PM7_COSMO_Volue_cubic_ang	250.28
PM7_Electron_Affinity_ev	3.835
PM7_Ionization_Energy_ev	11.588
PM7_Energy_Gap_ev	7.753
PM7_Global_Hardness_ev	3.8765
PM7_Global_Softness_ev	0.2579646588417387
PM7_Chemical_Potential_ev	-7.7115
PM7_Electronigativity_ev	7.7115
PM7_Back_Donation_Energy_ev	-0.969125
PM7_Electrophilicity_ev	7.670222139816845
OPENEYE_Name	[(1~{S})-2-amino-1-(1~{H}-indol-3-ylmethyl)-2-oxo-ethyl]ammonium
SMILES	c1ccc2c(c1)c(c[nH]2)CC(C(=O)N)[NH3+]
Canonical_SMILES	NC(=O)[C@H](Cc1c[nH]c2c1cccc2)[NH3+]
InChI	1/C11H13N3O/c12-9(11(13)15)5-7-6-14-10-4-2-1-3-8(7)10/h1-4,6,9,14H,5,12H2,(H2,13,15)/p+1/fC11H14N3O/h12H,13H2/q+1
InChI_3D	1S/C11H13N3O/c12-9(11(13)15)5-7-6-14-10-4-2-1-3-8(7)10/h1-4,6,9,14H,5,12H2,(H2,13,15)/p+1/t9-/m0/s1
AuxInfo	1/1/N:1,2,3,4,10,5,7,6,11,8,9,14,13,12,15/F:m/rA:29cCCCCCCCCCCCNNN+OHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;s7;s9s10;s5s8;s9;s11;d9;s1;s2;s3;s4;s5;s10;s10;s11;s12;s13;s13;s14;s14;s14;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;2.5924,-3.2369,0;3.2345,-1.9769,0;3.5435,-2.9279,0;2.6938,1.3169,0;2.3844,-4.2151,0;3.8524,-3.879,0;1.8493,-2.5678,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;3.71,-1.8224,0;2.759,-2.1314,0;4.019,-2.7735,0;2.8483,1.7924,0;1.9089,-4.3695,0;2.756,-4.5496,0;4.328,-3.7245,0;3.3769,-4.0335,0;4.0069,-4.3546,0;
Duplicates	DB04537_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04537_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04537_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04537_p7.sdf