CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14754_p7 (12007)

Formula C₁₀H₁₅N₂O₂

MW 195.24

InChIKey UCTRAOBQFUDCSR-QKIFKBFHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 29

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.37

logP 0.6352

PSA 79.96

MR 54.1755

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 78.2537

PM7_Total_Energy_ev -2387.52088

PM7_Electronic_Energy_ev -14044.77737

PM7_Dipole_Debye 11.61981

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.727

PM7_LUMO_Energy_ev -3.872

PM7_COSMO_Area_square_ang 236.66

PM7_COSMO_Volue_cubic_ang 247.19

PM7_Electron_Affinity_ev 3.872

PM7_Ionization_Energy_ev 12.727

PM7_Energy_Gap_ev 8.855

PM7_Global_Hardness_ev 4.4275

PM7_Global_Softness_ev 0.22586109542631283

PM7_Chemical_Potential_ev -8.2995

PM7_Electronigativity_ev 8.2995

PM7_Back_Donation_Energy_ev -1.106875

PM7_Electrophilicity_ev 7.778848136645963

OPENEYE_Name [(1~{R})-1-benzyl-2-carbamoyloxy-ethyl]ammonium

SMILES c1ccc(cc1)CC(COC(=O)N)[NH3+]

Canonical_SMILES [NH3+][C@H](Cc1ccccc1)COC(=O)N

InChI 1/C10H14N2O2/c11-9(7-14-10(12)13)6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H2,12,13)/p+1/fC10H15N2O2/h11H,12H2/q+1

InChI_3D 1S/C10H14N2O2/c11-9(7-14-10(12)13)6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H2,12,13)/p+1/t9-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,8,9,6,10,7,12,11,13,14/E:(2,3)(4,5)/F:m/E:m/rA:29cCCCCCCCCCCNN+OOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;;s8s9;s7;s10;d7;s7s9;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s11;s11;s12;s12;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,6.5104,0;0,3.0104,0;0,5.0104,0;0,4.0104,0;-.866,7.5104,0;-1,4.0104,0;-1.7321,6.0104,0;0,6.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;-.5,5.0104,0;.5,5.0104,0;.5,4.0104,0;-1.299,7.7604,0;-.433,7.7604,0;-1,3.5104,0;-1,4.5104,0;-1.5,4.0104,0;

Duplicates DB14754_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14754_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14754_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14754_p7.sdf

Formula	C₁₀H₁₅N₂O₂
MW	195.24
InChIKey	UCTRAOBQFUDCSR-QKIFKBFHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	29
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.37
logP	0.6352
PSA	79.96
MR	54.1755
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	78.2537
PM7_Total_Energy_ev	-2387.52088
PM7_Electronic_Energy_ev	-14044.77737
PM7_Dipole_Debye	11.61981
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.727
PM7_LUMO_Energy_ev	-3.872
PM7_COSMO_Area_square_ang	236.66
PM7_COSMO_Volue_cubic_ang	247.19
PM7_Electron_Affinity_ev	3.872
PM7_Ionization_Energy_ev	12.727
PM7_Energy_Gap_ev	8.855
PM7_Global_Hardness_ev	4.4275
PM7_Global_Softness_ev	0.22586109542631283
PM7_Chemical_Potential_ev	-8.2995
PM7_Electronigativity_ev	8.2995
PM7_Back_Donation_Energy_ev	-1.106875
PM7_Electrophilicity_ev	7.778848136645963
OPENEYE_Name	[(1~{R})-1-benzyl-2-carbamoyloxy-ethyl]ammonium
SMILES	c1ccc(cc1)CC(COC(=O)N)[NH3+]
Canonical_SMILES	[NH3+][C@H](Cc1ccccc1)COC(=O)N
InChI	1/C10H14N2O2/c11-9(7-14-10(12)13)6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H2,12,13)/p+1/fC10H15N2O2/h11H,12H2/q+1
InChI_3D	1S/C10H14N2O2/c11-9(7-14-10(12)13)6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H2,12,13)/p+1/t9-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,8,9,6,10,7,12,11,13,14/E:(2,3)(4,5)/F:m/E:m/rA:29cCCCCCCCCCCNN+OOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;;s8s9;s7;s10;d7;s7s9;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s11;s11;s12;s12;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,6.5104,0;0,3.0104,0;0,5.0104,0;0,4.0104,0;-.866,7.5104,0;-1,4.0104,0;-1.7321,6.0104,0;0,6.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;-.5,5.0104,0;.5,5.0104,0;.5,4.0104,0;-1.299,7.7604,0;-.433,7.7604,0;-1,3.5104,0;-1,4.5104,0;-1.5,4.0104,0;
Duplicates	DB14754_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14754_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14754_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14754_p7.sdf