CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07906_p0_t1 (7410)

Formula C₁₀H₁₃N₂O₃

MW 209.22

InChIKey RNUCRXHRBPLYTA-HVQBNNJWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 28

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.48

logP 1.6676

PSA 82.66

MR 61.5372

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 124.66285

PM7_Total_Energy_ev -2652.37112

PM7_Electronic_Energy_ev -15523.83321

PM7_Dipole_Debye 15.07443

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.644

PM7_LUMO_Energy_ev -4.564

PM7_COSMO_Area_square_ang 228.88

PM7_COSMO_Volue_cubic_ang 240.73

PM7_Electron_Affinity_ev 4.564

PM7_Ionization_Energy_ev 13.644

PM7_Energy_Gap_ev 9.08

PM7_Global_Hardness_ev 4.54

PM7_Global_Softness_ev 0.22026431718061673

PM7_Chemical_Potential_ev -9.104

PM7_Electronigativity_ev 9.104

PM7_Back_Donation_Energy_ev -1.135

PM7_Electrophilicity_ev 9.128063436123348

OPENEYE_Name [(3~{R})-7-nitro-1,2,3,4-tetrahydroisoquinolin-2-ium-3-yl]methanol

SMILES c1cc(cc2c1CC([NH2+]C2)CO)N(=O)=O

Canonical_SMILES OC[C@@H]1[NH2+]Cc2c(C1)ccc(c2)N(=O)=O

InChI 1/C10H12N2O3/c13-6-9-3-7-1-2-10(12(14)15)4-8(7)5-11-9/h1-2,4,9,11,13H,3,5-6H2/p+1/fC10H13N2O3/h11H/q+1

InChI_3D 1S/C10H12N2O3/c13-6-9-3-7-1-2-10(12(14)15)4-8(7)5-11-9/h1-2,4,9,11,13H,3,5-6H2/p+1/t9-/m1/s1

AuxInfo 1/1/N:1,2,7,3,8,10,4,5,9,6,12,11,15,13,14/E:(14,15)/F:m/E:m/CRV:12.5/rA:28cCCCCCCCCCCNN+OOOHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;s5;s7;s9;s6;s8s9;d11;d11;s10;s1;s2;s3;s7;s7;s8;s8;s9;s10;s10;s12;s12;s15;/rC:.8707,-.4993,0;;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;5.2055,.2877,0;-.8675,1.5063,0;3.4848,1.0014,0;-1.732,1.0038,0;-.8705,2.5063,0;6.1912,.4562,0;.8712,-.9993,0;-.4326,-.2506,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.6487,-.4782,0;5.1212,.7805,0;5.2897,-.2052,0;3.6585,1.4703,0;3.9768,.9121,0;6.3646,.9252,0;

Duplicates DB07906_p0_t1;DB07906_p7_t0;DB07906_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07906_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07906_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07906_p0_t1.sdf

Formula	C₁₀H₁₃N₂O₃
MW	209.22
InChIKey	RNUCRXHRBPLYTA-HVQBNNJWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	28
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.48
logP	1.6676
PSA	82.66
MR	61.5372
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	124.66285
PM7_Total_Energy_ev	-2652.37112
PM7_Electronic_Energy_ev	-15523.83321
PM7_Dipole_Debye	15.07443
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.644
PM7_LUMO_Energy_ev	-4.564
PM7_COSMO_Area_square_ang	228.88
PM7_COSMO_Volue_cubic_ang	240.73
PM7_Electron_Affinity_ev	4.564
PM7_Ionization_Energy_ev	13.644
PM7_Energy_Gap_ev	9.08
PM7_Global_Hardness_ev	4.54
PM7_Global_Softness_ev	0.22026431718061673
PM7_Chemical_Potential_ev	-9.104
PM7_Electronigativity_ev	9.104
PM7_Back_Donation_Energy_ev	-1.135
PM7_Electrophilicity_ev	9.128063436123348
OPENEYE_Name	[(3~{R})-7-nitro-1,2,3,4-tetrahydroisoquinolin-2-ium-3-yl]methanol
SMILES	c1cc(cc2c1CC([NH2+]C2)CO)N(=O)=O
Canonical_SMILES	OC[C@@H]1[NH2+]Cc2c(C1)ccc(c2)N(=O)=O
InChI	1/C10H12N2O3/c13-6-9-3-7-1-2-10(12(14)15)4-8(7)5-11-9/h1-2,4,9,11,13H,3,5-6H2/p+1/fC10H13N2O3/h11H/q+1
InChI_3D	1S/C10H12N2O3/c13-6-9-3-7-1-2-10(12(14)15)4-8(7)5-11-9/h1-2,4,9,11,13H,3,5-6H2/p+1/t9-/m1/s1
AuxInfo	1/1/N:1,2,7,3,8,10,4,5,9,6,12,11,15,13,14/E:(14,15)/F:m/E:m/CRV:12.5/rA:28cCCCCCCCCCCNN+OOOHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;s5;s7;s9;s6;s8s9;d11;d11;s10;s1;s2;s3;s7;s7;s8;s8;s9;s10;s10;s12;s12;s15;/rC:.8707,-.4993,0;;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;5.2055,.2877,0;-.8675,1.5063,0;3.4848,1.0014,0;-1.732,1.0038,0;-.8705,2.5063,0;6.1912,.4562,0;.8712,-.9993,0;-.4326,-.2506,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.6487,-.4782,0;5.1212,.7805,0;5.2897,-.2052,0;3.6585,1.4703,0;3.9768,.9121,0;6.3646,.9252,0;
Duplicates	DB07906_p0_t1;DB07906_p7_t0;DB07906_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07906_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07906_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07906_p0_t1.sdf