CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07906_p0_t0 (7409)

Formula C₁₀H₁₂N₂O₃

MW 208.22

InChIKey RNUCRXHRBPLYTA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

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 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.13

logP 1.3448

PSA 81.92

MR 58.994

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.56213

PM7_Total_Energy_ev -2645.36168

PM7_Electronic_Energy_ev -15165.02891

PM7_Dipole_Debye 6.83588

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.687

PM7_LUMO_Energy_ev -1.174

PM7_COSMO_Area_square_ang 228.49

PM7_COSMO_Volue_cubic_ang 239.18

PM7_Electron_Affinity_ev 1.174

PM7_Ionization_Energy_ev 9.687

PM7_Energy_Gap_ev 8.513

PM7_Global_Hardness_ev 4.2565

PM7_Global_Softness_ev 0.2349348055914484

PM7_Chemical_Potential_ev -5.4305

PM7_Electronigativity_ev 5.4305

PM7_Back_Donation_Energy_ev -1.064125

PM7_Electrophilicity_ev 3.4641525020556796

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

SMILES c1cc(cc2c1CC(NC2)CO)[N+](=O)[O-]

Canonical_SMILES OC[C@@H]1NCc2c(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

InChI_3D 1S/C10H13N2O3/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,(H,14,15)/t9-/m1/s1

AuxInfo 1/0/N:1,2,7,3,8,10,4,5,9,6,11,12,15,13,14/E:(14,15)/CRV:12.5/rA:27cCCCCCCCCCCNN+O-OOHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;s5;s7;s9;s8s9;s6;s12;d12;s10;s1;s2;s3;s7;s7;s8;s8;s9;s10;s10;s11;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;3.4848,1.0014,0;-.8675,1.5063,0;-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;3.9191,1.2491,0;6.3646,.9252,0;

Duplicates DB07906_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07906_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07906_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07906_p0_t0.sdf

Formula	C₁₀H₁₂N₂O₃
MW	208.22
InChIKey	RNUCRXHRBPLYTA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
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	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.13
logP	1.3448
PSA	81.92
MR	58.994
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.56213
PM7_Total_Energy_ev	-2645.36168
PM7_Electronic_Energy_ev	-15165.02891
PM7_Dipole_Debye	6.83588
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.687
PM7_LUMO_Energy_ev	-1.174
PM7_COSMO_Area_square_ang	228.49
PM7_COSMO_Volue_cubic_ang	239.18
PM7_Electron_Affinity_ev	1.174
PM7_Ionization_Energy_ev	9.687
PM7_Energy_Gap_ev	8.513
PM7_Global_Hardness_ev	4.2565
PM7_Global_Softness_ev	0.2349348055914484
PM7_Chemical_Potential_ev	-5.4305
PM7_Electronigativity_ev	5.4305
PM7_Back_Donation_Energy_ev	-1.064125
PM7_Electrophilicity_ev	3.4641525020556796
OPENEYE_Name	[(3~{R})-7-nitro-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol
SMILES	c1cc(cc2c1CC(NC2)CO)[N+](=O)[O-]
Canonical_SMILES	OC[C@@H]1NCc2c(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
InChI_3D	1S/C10H13N2O3/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,(H,14,15)/t9-/m1/s1
AuxInfo	1/0/N:1,2,7,3,8,10,4,5,9,6,11,12,15,13,14/E:(14,15)/CRV:12.5/rA:27cCCCCCCCCCCNN+O-OOHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;s5;s7;s9;s8s9;s6;s12;d12;s10;s1;s2;s3;s7;s7;s8;s8;s9;s10;s10;s11;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;3.4848,1.0014,0;-.8675,1.5063,0;-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;3.9191,1.2491,0;6.3646,.9252,0;
Duplicates	DB07906_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07906_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07906_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07906_p0_t0.sdf