CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07104_p7 (6466)

Formula C₁₇H₂₁N₂O₂

MW 285.37

InChIKey QTWBKNVNGVYTNZ-QRKOWWLQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 8

Unbranched_Chain 4

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 2.43

logP 2.2992

PSA 65.97

MR 85.3128

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 115.79735

PM7_Total_Energy_ev -3327.51347

PM7_Electronic_Energy_ev -22563.47765

PM7_Dipole_Debye 37.51036

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.418

PM7_LUMO_Energy_ev -4.073

PM7_COSMO_Area_square_ang 343.86

PM7_COSMO_Volue_cubic_ang 361.71

PM7_Electron_Affinity_ev 4.073

PM7_Ionization_Energy_ev 10.418

PM7_Energy_Gap_ev 6.345

PM7_Global_Hardness_ev 3.1725

PM7_Global_Softness_ev 0.31520882584712373

PM7_Chemical_Potential_ev -7.2455

PM7_Electronigativity_ev 7.2455

PM7_Back_Donation_Energy_ev -0.793125

PM7_Electrophilicity_ev 8.27380145784082

OPENEYE_Name [4-(4-benzyloxyanilino)-4-oxo-butyl]ammonium

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

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

InChI 1/C17H20N2O2/c18-12-4-7-17(20)19-15-8-10-16(11-9-15)21-13-14-5-2-1-3-6-14/h1-3,5-6,8-11H,4,7,12-13,18H2,(H,19,20)/p+1/fC17H21N2O2/h18-19H/q+1

InChI_3D 1S/C17H20N2O2/c18-12-4-7-17(20)19-15-8-10-16(11-9-15)21-13-14-5-2-1-3-6-14/h1-3,5-6,8-11H,4,7,12-13,18H2,(H,19,20)/p+1

AuxInfo 1/1/N:1,2,3,16,4,5,15,6,7,8,9,17,14,10,11,12,13,18,19,20,21/E:(2,3)(5,6)(8,9)(10,11)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCN+NOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;s10;s13;s15;s16;s17;s11s13;d13;s12s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s18;/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;6.0712,8.5156,0;6.9372,9.0156,0;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;5.8212,8.9486,0;6.3212,8.0826,0;6.6872,9.4486,0;7.1872,8.5826,0;3.9061,5.7656,0;7.3702,9.2656,0;

Duplicates DB07104_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07104_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07104_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07104_p7.sdf

Formula	C₁₇H₂₁N₂O₂
MW	285.37
InChIKey	QTWBKNVNGVYTNZ-QRKOWWLQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	8
Unbranched_Chain	4
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	2.43
logP	2.2992
PSA	65.97
MR	85.3128
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	115.79735
PM7_Total_Energy_ev	-3327.51347
PM7_Electronic_Energy_ev	-22563.47765
PM7_Dipole_Debye	37.51036
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.418
PM7_LUMO_Energy_ev	-4.073
PM7_COSMO_Area_square_ang	343.86
PM7_COSMO_Volue_cubic_ang	361.71
PM7_Electron_Affinity_ev	4.073
PM7_Ionization_Energy_ev	10.418
PM7_Energy_Gap_ev	6.345
PM7_Global_Hardness_ev	3.1725
PM7_Global_Softness_ev	0.31520882584712373
PM7_Chemical_Potential_ev	-7.2455
PM7_Electronigativity_ev	7.2455
PM7_Back_Donation_Energy_ev	-0.793125
PM7_Electrophilicity_ev	8.27380145784082
OPENEYE_Name	[4-(4-benzyloxyanilino)-4-oxo-butyl]ammonium
SMILES	c1ccc(cc1)COc2ccc(cc2)NC(=O)CCC[NH3+]
Canonical_SMILES	[NH3+]CCCC(=O)Nc1ccc(cc1)OCc1ccccc1
InChI	1/C17H20N2O2/c18-12-4-7-17(20)19-15-8-10-16(11-9-15)21-13-14-5-2-1-3-6-14/h1-3,5-6,8-11H,4,7,12-13,18H2,(H,19,20)/p+1/fC17H21N2O2/h18-19H/q+1
InChI_3D	1S/C17H20N2O2/c18-12-4-7-17(20)19-15-8-10-16(11-9-15)21-13-14-5-2-1-3-6-14/h1-3,5-6,8-11H,4,7,12-13,18H2,(H,19,20)/p+1
AuxInfo	1/1/N:1,2,3,16,4,5,15,6,7,8,9,17,14,10,11,12,13,18,19,20,21/E:(2,3)(5,6)(8,9)(10,11)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCN+NOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;s10;s13;s15;s16;s17;s11s13;d13;s12s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s18;/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;6.0712,8.5156,0;6.9372,9.0156,0;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;5.8212,8.9486,0;6.3212,8.0826,0;6.6872,9.4486,0;7.1872,8.5826,0;3.9061,5.7656,0;7.3702,9.2656,0;
Duplicates	DB07104_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07104_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07104_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07104_p7.sdf