CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08649_p7 (8272)

Formula C₁₀H₁₃N₂O

MW 177.23

InChIKey WNWJSYYPDDQIQV-JKSSFTOINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 26

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 3

Unbranched_Chain 1

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 0.85

logP 0.2707

PSA 63.66

MR 53.1986

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 145.0185

PM7_Total_Energy_ev -2064.47014

PM7_Electronic_Energy_ev -12073.79097

PM7_Dipole_Debye 12.22113

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.551

PM7_LUMO_Energy_ev -3.766

PM7_COSMO_Area_square_ang 211.29

PM7_COSMO_Volue_cubic_ang 220.4

PM7_Electron_Affinity_ev 3.766

PM7_Ionization_Energy_ev 11.551

PM7_Energy_Gap_ev 7.785

PM7_Global_Hardness_ev 3.8925

PM7_Global_Softness_ev 0.25690430314707774

PM7_Chemical_Potential_ev -7.6585

PM7_Electronigativity_ev 7.6585

PM7_Back_Donation_Energy_ev -0.973125

PM7_Electrophilicity_ev 7.534055523442517

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

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

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

InChI 1/C10H12N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5,11H2/p+1/fC10H13N2O/h11H/q+1

InChI_3D 1S/C10H12N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5,11H2/p+1/t10-/m0/s1

AuxInfo 1/1/N:1,2,3,4,9,5,7,6,8,10,12,11,13/F:m/rA:26cCCCCCCCCCCNN+OHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;s7;s9;s5s8;s10;s10;s1;s2;s3;s4;s5;s9;s9;s10;s11;s12;s12;s13;s12;/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;3.3117,-2.2146,0;2.6938,1.3169,0;3.6207,-3.1657,0;4.2628,-1.9057,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.8362,-2.3691,0;2.8483,1.7924,0;4.0962,-3.0112,0;3.1452,-3.3202,0;4.3668,-1.4166,0;3.7752,-3.6413,0;

Duplicates DB08649_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08649_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08649_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08649_p7.sdf

Formula	C₁₀H₁₃N₂O
MW	177.23
InChIKey	WNWJSYYPDDQIQV-JKSSFTOINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	26
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	3
Unbranched_Chain	1
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	0.85
logP	0.2707
PSA	63.66
MR	53.1986
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	145.0185
PM7_Total_Energy_ev	-2064.47014
PM7_Electronic_Energy_ev	-12073.79097
PM7_Dipole_Debye	12.22113
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.551
PM7_LUMO_Energy_ev	-3.766
PM7_COSMO_Area_square_ang	211.29
PM7_COSMO_Volue_cubic_ang	220.4
PM7_Electron_Affinity_ev	3.766
PM7_Ionization_Energy_ev	11.551
PM7_Energy_Gap_ev	7.785
PM7_Global_Hardness_ev	3.8925
PM7_Global_Softness_ev	0.25690430314707774
PM7_Chemical_Potential_ev	-7.6585
PM7_Electronigativity_ev	7.6585
PM7_Back_Donation_Energy_ev	-0.973125
PM7_Electrophilicity_ev	7.534055523442517
OPENEYE_Name	[(1~{S})-1-hydroxy-2-(1~{H}-indol-3-yl)ethyl]ammonium
SMILES	c1ccc2c(c1)c(c[nH]2)CC([NH3+])O
Canonical_SMILES	O[C@@H](Cc1c[nH]c2c1cccc2)[NH3+]
InChI	1/C10H12N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5,11H2/p+1/fC10H13N2O/h11H/q+1
InChI_3D	1S/C10H12N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5,11H2/p+1/t10-/m0/s1
AuxInfo	1/1/N:1,2,3,4,9,5,7,6,8,10,12,11,13/F:m/rA:26cCCCCCCCCCCNN+OHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;s7;s9;s5s8;s10;s10;s1;s2;s3;s4;s5;s9;s9;s10;s11;s12;s12;s13;s12;/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;3.3117,-2.2146,0;2.6938,1.3169,0;3.6207,-3.1657,0;4.2628,-1.9057,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.8362,-2.3691,0;2.8483,1.7924,0;4.0962,-3.0112,0;3.1452,-3.3202,0;4.3668,-1.4166,0;3.7752,-3.6413,0;
Duplicates	DB08649_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08649_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08649_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08649_p7.sdf