CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04236_p7 (4549)

Formula C₁₁H₁₅N₂O

MW 191.25

InChIKey UDQCRUSSQAXPJY-AUNUCSJXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 29

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.54

logP 0.3132

PSA 63.66

MR 58.0056

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 137.55811

PM7_Total_Energy_ev -2214.51534

PM7_Electronic_Energy_ev -13729.69891

PM7_Dipole_Debye 13.37176

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.308

PM7_LUMO_Energy_ev -3.539

PM7_COSMO_Area_square_ang 225.32

PM7_COSMO_Volue_cubic_ang 240.42

PM7_Electron_Affinity_ev 3.539

PM7_Ionization_Energy_ev 11.308

PM7_Energy_Gap_ev 7.769

PM7_Global_Hardness_ev 3.8845

PM7_Global_Softness_ev 0.2574333891105676

PM7_Chemical_Potential_ev -7.4235

PM7_Electronigativity_ev 7.4235

PM7_Back_Donation_Energy_ev -0.971125

PM7_Electrophilicity_ev 7.093364944008238

OPENEYE_Name [(1~{S})-1-(hydroxymethyl)-2-(1~{H}-indol-3-yl)ethyl]ammonium

SMILES c1ccc2c(c1)c(c[nH]2)CC(CO)[NH3+]

Canonical_SMILES OC[C@H](Cc1c[nH]c2c1cccc2)[NH3+]

InChI 1/C11H14N2O/c12-9(7-14)5-8-6-13-11-4-2-1-3-10(8)11/h1-4,6,9,13-14H,5,7,12H2/p+1/fC11H15N2O/h12H/q+1

InChI_3D 1S/C11H14N2O/c12-9(7-14)5-8-6-13-11-4-2-1-3-10(8)11/h1-4,6,9,13-14H,5,7,12H2/p+1/t9-/m0/s1

AuxInfo 1/1/N:1,2,3,4,9,5,10,7,11,6,8,13,12,14/F:m/rA:29cCCCCCCCCCCCNN+OHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;s7;;s9s10;s5s8;s11;s10;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s12;s13;s13;s14;s13;/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;3.0028,-1.2636,0;3.6207,-3.1657,0;3.3117,-2.2146,0;2.6938,1.3169,0;4.2628,-1.9057,0;3.9297,-4.1168,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;3.4783,-1.1091,0;2.5272,-1.4181,0;4.0962,-3.0112,0;3.1452,-3.3202,0;2.8362,-2.3691,0;2.8483,1.7924,0;4.1083,-1.4301,0;4.4173,-2.3812,0;4.4187,-4.2208,0;4.7383,-1.7512,0;

Duplicates DB04236_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04236_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04236_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04236_p7.sdf

Formula	C₁₁H₁₅N₂O
MW	191.25
InChIKey	UDQCRUSSQAXPJY-AUNUCSJXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	29
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.54
logP	0.3132
PSA	63.66
MR	58.0056
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	137.55811
PM7_Total_Energy_ev	-2214.51534
PM7_Electronic_Energy_ev	-13729.69891
PM7_Dipole_Debye	13.37176
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.308
PM7_LUMO_Energy_ev	-3.539
PM7_COSMO_Area_square_ang	225.32
PM7_COSMO_Volue_cubic_ang	240.42
PM7_Electron_Affinity_ev	3.539
PM7_Ionization_Energy_ev	11.308
PM7_Energy_Gap_ev	7.769
PM7_Global_Hardness_ev	3.8845
PM7_Global_Softness_ev	0.2574333891105676
PM7_Chemical_Potential_ev	-7.4235
PM7_Electronigativity_ev	7.4235
PM7_Back_Donation_Energy_ev	-0.971125
PM7_Electrophilicity_ev	7.093364944008238
OPENEYE_Name	[(1~{S})-1-(hydroxymethyl)-2-(1~{H}-indol-3-yl)ethyl]ammonium
SMILES	c1ccc2c(c1)c(c[nH]2)CC(CO)[NH3+]
Canonical_SMILES	OC[C@H](Cc1c[nH]c2c1cccc2)[NH3+]
InChI	1/C11H14N2O/c12-9(7-14)5-8-6-13-11-4-2-1-3-10(8)11/h1-4,6,9,13-14H,5,7,12H2/p+1/fC11H15N2O/h12H/q+1
InChI_3D	1S/C11H14N2O/c12-9(7-14)5-8-6-13-11-4-2-1-3-10(8)11/h1-4,6,9,13-14H,5,7,12H2/p+1/t9-/m0/s1
AuxInfo	1/1/N:1,2,3,4,9,5,10,7,11,6,8,13,12,14/F:m/rA:29cCCCCCCCCCCCNN+OHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;s7;;s9s10;s5s8;s11;s10;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s12;s13;s13;s14;s13;/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;3.0028,-1.2636,0;3.6207,-3.1657,0;3.3117,-2.2146,0;2.6938,1.3169,0;4.2628,-1.9057,0;3.9297,-4.1168,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;3.4783,-1.1091,0;2.5272,-1.4181,0;4.0962,-3.0112,0;3.1452,-3.3202,0;2.8362,-2.3691,0;2.8483,1.7924,0;4.1083,-1.4301,0;4.4173,-2.3812,0;4.4187,-4.2208,0;4.7383,-1.7512,0;
Duplicates	DB04236_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04236_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04236_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04236_p7.sdf