CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07099_p7 (6458)

Formula C₁₅H₁₇N₂O₂

MW 257.31

InChIKey YJPUATSIKWOSST-JEJUNNSWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.85

logP 1.519

PSA 65.97

MR 75.6988

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 126.45384

PM7_Total_Energy_ev -3027.56563

PM7_Electronic_Energy_ev -19451.21827

PM7_Dipole_Debye 28.60093

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.225

PM7_LUMO_Energy_ev -4.175

PM7_COSMO_Area_square_ang 304.26

PM7_COSMO_Volue_cubic_ang 314.16

PM7_Electron_Affinity_ev 4.175

PM7_Ionization_Energy_ev 11.225

PM7_Energy_Gap_ev 7.05

PM7_Global_Hardness_ev 3.525

PM7_Global_Softness_ev 0.28368794326241137

PM7_Chemical_Potential_ev -7.7

PM7_Electronigativity_ev 7.7

PM7_Back_Donation_Energy_ev -0.88125

PM7_Electrophilicity_ev 8.409929078014184

OPENEYE_Name [2-(4-benzyloxyanilino)-2-oxo-ethyl]ammonium

SMILES c1ccc(cc1)COc2ccc(cc2)NC(=O)C[NH3+]

Canonical_SMILES [NH3+]CC(=O)Nc1ccc(cc1)OCc1ccccc1

InChI 1/C15H16N2O2/c16-10-15(18)17-13-6-8-14(9-7-13)19-11-12-4-2-1-3-5-12/h1-9H,10-11,16H2,(H,17,18)/p+1/fC15H17N2O2/h16-17H/q+1

InChI_3D 1S/C15H16N2O2/c16-10-15(18)17-13-6-8-14(9-7-13)19-11-12-4-2-1-3-5-12/h1-9H,10-11,16H2,(H,17,18)/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,15,14,10,11,12,13,16,17,18,19/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCN+NOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;s10;s13;s15;s11s13;d13;s12s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.61,4.5156,0;-1.7425,6.0181,0;-1.7395,4.013,0;-.872,5.5155,0;0,2.0104,0;-2.6071,5.5156,0;-.866,4.5104,0;-3.4731,7.0156,0;0,3.0104,0;-4.3391,7.5156,0;-5.2052,8.0156,0;-3.4731,6.0156,0;-2.6071,7.5156,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0434,4.2662,0;-1.7432,6.5181,0;-1.7409,3.513,0;-.4397,5.7668,0;.5,3.0104,0;-.5,3.0104,0;-4.0891,7.9486,0;-4.5891,7.0826,0;-4.9552,8.4486,0;-5.4552,7.5826,0;-3.9061,5.7656,0;-5.6382,8.2656,0;

Duplicates DB07099_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07099_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07099_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07099_p7.sdf

Formula	C₁₅H₁₇N₂O₂
MW	257.31
InChIKey	YJPUATSIKWOSST-JEJUNNSWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.85
logP	1.519
PSA	65.97
MR	75.6988
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	126.45384
PM7_Total_Energy_ev	-3027.56563
PM7_Electronic_Energy_ev	-19451.21827
PM7_Dipole_Debye	28.60093
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.225
PM7_LUMO_Energy_ev	-4.175
PM7_COSMO_Area_square_ang	304.26
PM7_COSMO_Volue_cubic_ang	314.16
PM7_Electron_Affinity_ev	4.175
PM7_Ionization_Energy_ev	11.225
PM7_Energy_Gap_ev	7.05
PM7_Global_Hardness_ev	3.525
PM7_Global_Softness_ev	0.28368794326241137
PM7_Chemical_Potential_ev	-7.7
PM7_Electronigativity_ev	7.7
PM7_Back_Donation_Energy_ev	-0.88125
PM7_Electrophilicity_ev	8.409929078014184
OPENEYE_Name	[2-(4-benzyloxyanilino)-2-oxo-ethyl]ammonium
SMILES	c1ccc(cc1)COc2ccc(cc2)NC(=O)C[NH3+]
Canonical_SMILES	[NH3+]CC(=O)Nc1ccc(cc1)OCc1ccccc1
InChI	1/C15H16N2O2/c16-10-15(18)17-13-6-8-14(9-7-13)19-11-12-4-2-1-3-5-12/h1-9H,10-11,16H2,(H,17,18)/p+1/fC15H17N2O2/h16-17H/q+1
InChI_3D	1S/C15H16N2O2/c16-10-15(18)17-13-6-8-14(9-7-13)19-11-12-4-2-1-3-5-12/h1-9H,10-11,16H2,(H,17,18)/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,15,14,10,11,12,13,16,17,18,19/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCN+NOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;s10;s13;s15;s11s13;d13;s12s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.61,4.5156,0;-1.7425,6.0181,0;-1.7395,4.013,0;-.872,5.5155,0;0,2.0104,0;-2.6071,5.5156,0;-.866,4.5104,0;-3.4731,7.0156,0;0,3.0104,0;-4.3391,7.5156,0;-5.2052,8.0156,0;-3.4731,6.0156,0;-2.6071,7.5156,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0434,4.2662,0;-1.7432,6.5181,0;-1.7409,3.513,0;-.4397,5.7668,0;.5,3.0104,0;-.5,3.0104,0;-4.0891,7.9486,0;-4.5891,7.0826,0;-4.9552,8.4486,0;-5.4552,7.5826,0;-3.9061,5.7656,0;-5.6382,8.2656,0;
Duplicates	DB07099_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07099_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07099_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07099_p7.sdf