CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16527_p7 (13039)

Formula C₁₆H₂₃N₂O₃

MW 291.37

InChIKey QLGIFPJNYPWBMQ-GHKYLZNFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.25

logP 2.5128

PSA 59.84

MR 86.5359

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.22634

PM7_Total_Energy_ev -3528.25408

PM7_Electronic_Energy_ev -24822.60742

PM7_Dipole_Debye 19.87018

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.05

PM7_LUMO_Energy_ev -4.047

PM7_COSMO_Area_square_ang 337.6

PM7_COSMO_Volue_cubic_ang 362.07

PM7_Electron_Affinity_ev 4.047

PM7_Ionization_Energy_ev 12.05

PM7_Energy_Gap_ev 8.003

PM7_Global_Hardness_ev 4.0015

PM7_Global_Softness_ev 0.24990628514307134

PM7_Chemical_Potential_ev -8.0485

PM7_Electronigativity_ev 8.0485

PM7_Back_Donation_Energy_ev -1.000375

PM7_Electrophilicity_ev 8.094258684243409

OPENEYE_Name ethyl 4-[(2-piperidin-1-ium-1-ylacetyl)amino]benzoate

SMILES c1cc(ccc1C(=O)OCC)NC(=O)C[NH+]2CCCCC2

Canonical_SMILES CCOC(=O)c1ccc(cc1)NC(=O)C[NH+]1CCCCC1

InChI 1/C16H22N2O3/c1-2-21-16(20)13-6-8-14(9-7-13)17-15(19)12-18-10-4-3-5-11-18/h6-9H,2-5,10-12H2,1H3,(H,17,19)/p+1/fC16H23N2O3/h17-18H/q+1

InChI_3D 1S/C16H22N2O3/c1-2-21-16(20)13-6-8-14(9-7-13)17-15(19)12-18-10-4-3-5-11-18/h6-9H,2-5,10-12H2,1H3,(H,17,19)/p+1

AuxInfo 1/1/N:14,16,9,10,11,1,2,3,4,12,13,15,5,6,8,7,18,17,20,19,21/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCN+NOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s9;s9;s10;s11;;s8;s14;s12s13s15;s6s8;d7;d8;s7s16;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s18;s17;/rC:-3.7119,6.4187,0;-5.0388,5.3008,0;-3.0642,5.6499,0;-4.3911,4.5321,0;-4.6959,6.2402,0;-3.4006,4.7027,0;-5.3401,7.005,0;-1.7718,4.1135,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-7.6132,8.359,0;-1.1275,3.3488,0;-6.9689,7.5942,0;0,2.0104,0;-2.7563,3.938,0;-5,7.9454,0;-1.4316,5.0539,0;-6.3246,6.8294,0;-3.5425,6.8891,0;-5.5311,5.2138,0;-2.5723,5.7392,0;-4.5626,4.0624,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-7.9956,8.0369,0;-7.2308,8.6811,0;-7.9353,8.7414,0;-.7451,3.6709,0;-1.5099,3.0266,0;-6.5865,7.9164,0;-7.3513,7.2721,0;-2.9264,3.4678,0;.3221,2.3928,0;

Duplicates DB16527_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16527_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16527_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16527_p7.sdf

Formula	C₁₆H₂₃N₂O₃
MW	291.37
InChIKey	QLGIFPJNYPWBMQ-GHKYLZNFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.25
logP	2.5128
PSA	59.84
MR	86.5359
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.22634
PM7_Total_Energy_ev	-3528.25408
PM7_Electronic_Energy_ev	-24822.60742
PM7_Dipole_Debye	19.87018
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.05
PM7_LUMO_Energy_ev	-4.047
PM7_COSMO_Area_square_ang	337.6
PM7_COSMO_Volue_cubic_ang	362.07
PM7_Electron_Affinity_ev	4.047
PM7_Ionization_Energy_ev	12.05
PM7_Energy_Gap_ev	8.003
PM7_Global_Hardness_ev	4.0015
PM7_Global_Softness_ev	0.24990628514307134
PM7_Chemical_Potential_ev	-8.0485
PM7_Electronigativity_ev	8.0485
PM7_Back_Donation_Energy_ev	-1.000375
PM7_Electrophilicity_ev	8.094258684243409
OPENEYE_Name	ethyl 4-[(2-piperidin-1-ium-1-ylacetyl)amino]benzoate
SMILES	c1cc(ccc1C(=O)OCC)NC(=O)C[NH+]2CCCCC2
Canonical_SMILES	CCOC(=O)c1ccc(cc1)NC(=O)C[NH+]1CCCCC1
InChI	1/C16H22N2O3/c1-2-21-16(20)13-6-8-14(9-7-13)17-15(19)12-18-10-4-3-5-11-18/h6-9H,2-5,10-12H2,1H3,(H,17,19)/p+1/fC16H23N2O3/h17-18H/q+1
InChI_3D	1S/C16H22N2O3/c1-2-21-16(20)13-6-8-14(9-7-13)17-15(19)12-18-10-4-3-5-11-18/h6-9H,2-5,10-12H2,1H3,(H,17,19)/p+1
AuxInfo	1/1/N:14,16,9,10,11,1,2,3,4,12,13,15,5,6,8,7,18,17,20,19,21/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCN+NOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s9;s9;s10;s11;;s8;s14;s12s13s15;s6s8;d7;d8;s7s16;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s18;s17;/rC:-3.7119,6.4187,0;-5.0388,5.3008,0;-3.0642,5.6499,0;-4.3911,4.5321,0;-4.6959,6.2402,0;-3.4006,4.7027,0;-5.3401,7.005,0;-1.7718,4.1135,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-7.6132,8.359,0;-1.1275,3.3488,0;-6.9689,7.5942,0;0,2.0104,0;-2.7563,3.938,0;-5,7.9454,0;-1.4316,5.0539,0;-6.3246,6.8294,0;-3.5425,6.8891,0;-5.5311,5.2138,0;-2.5723,5.7392,0;-4.5626,4.0624,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-7.9956,8.0369,0;-7.2308,8.6811,0;-7.9353,8.7414,0;-.7451,3.6709,0;-1.5099,3.0266,0;-6.5865,7.9164,0;-7.3513,7.2721,0;-2.9264,3.4678,0;.3221,2.3928,0;
Duplicates	DB16527_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16527_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16527_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16527_p7.sdf